# HG changeset patch # User ethevenot # Date 1470499633 14400 # Node ID fa173e12e185a174fadf7c40b4bfa1ad5b59138c # Parent da272496b32d4c4cf6261eba92f24a047f78aa34 planemo upload for repository https://github.com/workflow4metabolomics/multivariate.git commit 9f4dfcdc64aa9ac2a2f6d613cc33961c02fec254-dirty diff -r da272496b32d -r fa173e12e185 README.md --- a/README.md Sat Jul 30 12:31:20 2016 -0400 +++ b/README.md Sat Aug 06 12:07:13 2016 -0400 @@ -1,14 +1,14 @@ Multivariate analysis by PCA, PLS(-DA), and OPLS(-DA) ===================================================== -A Galaxy module from the [Workflow4metabolomics](http://workflow4metabolomics.org) project +A Galaxy module from the [Workflow4metabolomics](http://workflow4metabolomics.org) infrastructure Status: [![Build Status](https://travis-ci.org/workflow4metabolomics/multivariate.svg?branch=master)](https://travis-ci.org/workflow4metabolomics/multivariate). -## Description +### Description -**Version:** 2.3.4 -**Date:** 2016-07-30 +**Version:** 2.3.6 +**Date:** 2016-08-05 **Author:** Etienne A. Thevenot (CEA, LIST, MetaboHUB, W4M Core Development Team) **Email:** [etienne.thevenot(at)cea.fr](mailto:etienne.thevenot@cea.fr) **Citation:** Thevenot E.A., Roux A., Xu Y., Ezan E. and Junot C. (2015). Analysis of the human adult urinary metabolome variations with age, body mass index and gender by implementing a comprehensive workflow for univariate and OPLS statistical analyses. *Journal of Proteome Research*, **14**:3322-3335. [doi:10.1021/acs.jproteome.5b00354](http://dx.doi.org/10.1021/acs.jproteome.5b00354) @@ -16,13 +16,13 @@ **Reference history:** [W4M00001a_sacurine-subset-statistics](http://galaxy.workflow4metabolomics.org/history/list_published), [W4M00001b_sacurine_complete](http://galaxy.workflow4metabolomics.org/history/list_published) **Funding:** Agence Nationale de la Recherche ([MetaboHUB](http://www.metabohub.fr/index.php?lang=en&Itemid=473) national infrastructure for metabolomics and fluxomics, ANR-11-INBS-0010 grant) -## Installation +### Installation -* Configuration file: `multivariate_config.xml`. +* Configuration file: `multivariate_config.xml` * Image files: - + `static/images/multivariate_workflowPositionImage.png`. - + `static/images/multivariate_workingExampleImage.png`. -* Wrapper file: `multivariate_wrapper.R`. + + `static/images/multivariate_workflowPositionImage.png` + + `static/images/multivariate_workingExampleImage.png` +* Wrapper file: `multivariate_wrapper.R` * R packages + **batch** from CRAN @@ -37,39 +37,43 @@ biocLite("ropls") ``` -## Tests +### Tests -The code in the wrapper can be tested by running the `tests/multivariate_tests.R` in R. +The code in the wrapper can be tested by running the `runit/multivariate_runtests.R` R file You will need to install **RUnit** package in order to make it run: ```r install.packages('RUnit', dependencies = TRUE) ``` -## News +### Working example + +See the **W4M00001a_sacurine-subset-statistics**, **W4M00001b_sacurine-subset-complete**, **W4M00002_mtbls2**, **W4M00003_diaplasma** shared histories in the **Shared Data/Published Histories** menu (https://galaxy.workflow4metabolomics.org/history/list_published) + +### News -### CHANGES IN VERSION 2.3.4 +###### CHANGES IN VERSION 2.3.6 + +INTERNAL MODIFICATION + + * minor internal modifications + +###### CHANGES IN VERSION 2.3.4 INTERNAL MODIFICATION * minor update of .shed.yml - -*** -### CHANGES IN VERSION 2.3.2 +###### CHANGES IN VERSION 2.3.2 INTERNAL MODIFICATION - * Modification of the `multivariate_wrapper.R` file to handle **ropls** package versions of 1.3.15 and above (i.e. after switching to S4 classes). - -*** + * Modification of the `multivariate_wrapper.R` file to handle **ropls** package versions of 1.3.15 and above (i.e. after switching to S4 classes) -### CHANGES IN VERSION 2.3.0 +###### CHANGES IN VERSION 2.3.0 NEW FEATURES - * **Predictions** now available (see the 'Samples to be tested' argument). - * OPLS(-DA): **Predictive and Orthogonal VIP** are now computed (see the 'comments' section). - * **Multiclass PLS-DA** implemented (see the 'comments' section). - -*** + * **Predictions** now available (see the 'Samples to be tested' argument) + * OPLS(-DA): **Predictive and Orthogonal VIP** are now computed (see the 'comments' section) + * **Multiclass PLS-DA** implemented (see the 'comments' section) diff -r da272496b32d -r fa173e12e185 docker/Dockerfile --- a/docker/Dockerfile Sat Jul 30 12:31:20 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,26 +0,0 @@ -FROM ubuntu:14.04 - -MAINTAINER Etienne Thevenot (etienne.thevenot@cea.fr) - -# Setup package repos -RUN echo "deb http://mirrors.ebi.ac.uk/CRAN/bin/linux/ubuntu trusty/" >> /etc/apt/sources.list -RUN apt-key adv --keyserver keyserver.ubuntu.com --recv-keys E084DAB9 - -# Update and upgrade system -RUN apt-get update -RUN apt-get -y upgrade - -# Install R and other needed packages -RUN apt-get -y install r-base -RUN R -e "install.packages('batch', lib='/usr/lib/R/library', dependencies = TRUE, repos='http://mirrors.ebi.ac.uk/CRAN')" -RUN R -e "source('http://bioconductor.org/biocLite.R') ; biocLite('ropls')" - -# Clone tool -RUN apt-get -y install git -RUN git clone -b docker https://github.com/workflow4metabolomics/multivariate /files/multivariate - -# Clean up -RUN apt-get clean && apt-get autoremove -y && rm -rf /var/lib/{apt,dpkg,cache,log}/ /tmp/* /var/tmp/* - -# Define Entry point script -ENTRYPOINT ["/files/multivariate/multivariate_wrapper.R"] diff -r da272496b32d -r fa173e12e185 multivariate_config.xml --- a/multivariate_config.xml Sat Jul 30 12:31:20 2016 -0400 +++ b/multivariate_config.xml Sat Aug 06 12:07:13 2016 -0400 @@ -1,212 +1,216 @@ - - PCA, PLS and OPLS - - - R - r-batch - bioconductor-ropls - - - - - - - - - - - - - - - - - - - - - - + + PCA, PLS and OPLS + + + R + r-batch + bioconductor-ropls + + + + + + + + + + + + + + + + + + + + + + + + + + - - - - - - - - - - - - + + + + + + + + + + + + - - - + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + + + - + - - + + - - - - - - - - - - - - - - - - - - - + + + + + + + + + + + + + + + + + + + @@ -414,11 +418,11 @@ sampleMetadata_out.tabular - | **sampleMetadata** file identical to the file given as argument, except that two columns with the x-scores of the displayed components have been added + | **sampleMetadata** tabular separated file identical to the file given as argument, except that two columns with the x-scores of the displayed components have been added | variableMetadata_out.tabular - | **variableMetadata** file identical to the file given as argument, except that i) 3 columns with the x-loadings of the displayed components, and the regression coefficients, have been added, ii) in the case of PLS, a column with the VIP values (variable importance in projection of the model with all components) has been added, iii) in the case of OPLS, 2 columns with the VIP_pred and VIP_ortho have been added. + | **variableMetadata** tabular separated file identical to the file given as argument, except that i) 3 columns with the x-loadings of the displayed components, and the regression coefficients, have been added, ii) in the case of PLS, a column with the VIP values (variable importance in projection of the model with all components) has been added, iii) in the case of OPLS, 2 columns with the VIP_pred and VIP_ortho have been added. | figure.pdf @@ -439,7 +443,7 @@ .. class:: infomark -See the **W4M00001a_sacurine-subset-statistics**, **W4M00001b_sacurine-complete**, **W4M00002_mtbls2** or **W4M00003_diaplasma** shared histories in the **Shared Data/Published Histories** menu +See the **W4M00001a_sacurine-subset-statistics**, **W4M00001b_sacurine-complete**, **W4M00002_mtbls2** or **W4M00003_diaplasma** shared histories in the **Shared Data/Published Histories** menu (https://galaxy.workflow4metabolomics.org/history/list_published) Figure output @@ -454,6 +458,13 @@ NEWS ---- +CHANGES IN VERSION 2.3.6 +======================== + +INTERNAL MODIFICATIONS + +Minor internal modifications + CHANGES IN VERSION 2.3.4 ======================== @@ -508,5 +519,21 @@ - + + @Article{Thevenot2015, + Title = {Analysis of the human adult urinary metabolome variations with age, body mass index and gender by implementing a comprehensive workflow for univariate and OPLS statistical analyses}, + Author = {Thevenot, Etienne A. and Roux, Aurelie and Xu, Ying and Ezan, Eric and Junot, Christophe}, + Journal = {Journal of Proteome Research}, + Year = {2015}, + Note = {PMID: 26088811}, + Number = {8}, + Pages = {3322-3335}, + Volume = {14}, + + Doi = {10.1021/acs.jproteome.5b00354}, + Url = {http://pubs.acs.org/doi/full/10.1021/acs.jproteome.5b00354} + } + 10.1093/bioinformatics/btu813 + + diff -r da272496b32d -r fa173e12e185 multivariate_wrapper.R --- a/multivariate_wrapper.R Sat Jul 30 12:31:20 2016 -0400 +++ b/multivariate_wrapper.R Sat Aug 06 12:07:13 2016 -0400 @@ -8,10 +8,6 @@ argVc <- unlist(parseCommandArgs(evaluate=FALSE)) - -#### Start_of_tested_code <- function() {} - - ##------------------------------ ## Initializing ##------------------------------ @@ -441,8 +437,4 @@ options(stringsAsFactors = strAsFacL) - -#### End_of_tested_code <- function() {} - - rm(list = ls()) diff -r da272496b32d -r fa173e12e185 runit/.gitignore --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/runit/.gitignore Sat Aug 06 12:07:13 2016 -0400 @@ -0,0 +1,1 @@ +output diff -r da272496b32d -r fa173e12e185 runit/NA Binary file runit/NA has changed diff -r da272496b32d -r fa173e12e185 runit/example1/dataMatrix.tsv --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/runit/example1/dataMatrix.tsv Sat Aug 06 12:07:13 2016 -0400 @@ -0,0 +1,2342 @@ +name S001 S002 S003 S004 S005 S006 S007 S008 S009 S010 S011 S012 S013 S014 S015 S016 S017 S018 S019 S020 S021 S022 S023 S024 +V0001 149016.6975 166376.1748 231359.5536 131180.4035 157356.0107 234595.8437 138949.7012 173387.7381 240396.1464 30950.1872 149745.5025 219245.3009 143467.2548 146547.4 191495.1027 149399.4826 155811.1486 187860.3972 164202.4728 160449.2687 171458.6829 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6.714303086 5.614917515 6.398675056 5.550485315 +M41 7.572783905 6.494220913 6.531430188 7.848662505 7.895631926 7.04587611 6.673771059 6.525412376 6.851043086 6.829804634 7.16845765 8.144666653 6.93330929 6.989842933 7.256712249 7.766676327 6.776880648 6.827794527 6.834512191 6.09167696 6.42041613 7.429010636 7.061369849 7.877946108 7.265606394 7.362408861 6.652672846 8.220108088 8.171166381 6.442018845 6.401918338 6.666272772 8.116455865 7.748976747 6.032060453 diff -r da272496b32d -r fa173e12e185 runit/example2/sampleMetadata.tsv --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/runit/example2/sampleMetadata.tsv Sat Aug 06 12:07:13 2016 -0400 @@ -0,0 +1,36 @@ +SampleMetadata sampleType batch +S01 sample b1 +S02 sample b1 +S03 sample b1 +S04 sample b1 +S05 sample b1 +S06 sample b1 +S07 sample b1 +S08 sample b1 +S09 sample b1 +S10 sample b1 +S11 sample b1 +S12 sample b1 +S13 sample b1 +S14 sample b1 +S15 sample b1 +S16 sample b1 +S17 sample b1 +S18 sample b1 +S19 sample b1 +S20 sample b1 +S21 sample b1 +S22 sample b1 +S23 sample b1 +S24 sample b1 +S25 sample b1 +S26 sample b1 +S27 sample b1 +S28 sample b1 +S29 sample b1 +S30 sample b1 +S31 sample b1 +S32 sample b1 +S33 sample b1 +S34 sample b1 +S35 sample b1 diff -r da272496b32d -r fa173e12e185 runit/example2/variableMetadata.tsv --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/runit/example2/variableMetadata.tsv Sat Aug 06 12:07:13 2016 -0400 @@ -0,0 +1,33 @@ +variableMetadata dif fdr +M3 -0.469598769 0.063086612 +M10 -0.063628643 0.315771988 +M11 -0.697261858 0.209791121 +M12 -0.588344593 0.001577964 +M13 -0.343004533 0.250507227 +M14 -2.219289285 1.97E-08 +M15 0.030757698 0.910798894 +M16 -0.747461944 5.01E-06 +M17 -0.286537624 0.001892552 +M18 -0.885431157 1.04E-05 +M19 0.187900872 0.29407044 +M20 -0.380318795 1.45E-05 +M21 -0.629177764 1.45E-05 +M22 -0.629177764 1.45E-05 +M23 -0.427685269 0.008854478 +M24 -0.432893949 0.038019521 +M25 -0.148654908 0.063086612 +M26 -0.148654908 0.063086612 +M27 -0.002316076 0.934470808 +M28 0.129128281 0.06778519 +M29 0.350747778 0.000241288 +M30 -0.416669803 0.290326414 +M32 0.053347786 0.778041009 +M33 -0.196928252 0.007607341 +M34 -0.008517556 0.778041009 +M35 -0.008517556 0.778041009 +M36 -0.20658562 0.357286582 +M37 -0.252496703 0.04700957 +M38 0.206059368 0.869733945 +M39 -0.019861914 0.448032667 +M40 -0.019861914 0.448032667 +M41 -0.416669803 0.290326414 diff -r da272496b32d -r fa173e12e185 runit/input/dataMatrix.tsv --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/runit/input/dataMatrix.tsv Sat Aug 06 12:07:13 2016 -0400 @@ -0,0 +1,16 @@ +dataMatrix HU_017 HU_028 HU_034 HU_051 HU_060 HU_078 HU_091 HU_093 HU_099 HU_110 HU_130 HU_134 HU_138 HU_149 HU_152 HU_175 HU_178 HU_185 HU_204 HU_208 +HMDB03193 76043 412165 44943 27242 436566 173175 242549 57066 559869 3732 339188 471368 262271 127285 451270 212500 79673 NA 891129 43907 +HMDB01101 30689 6877586 52217 3158 10789748 229568 4763576 3878773 976436 831937 608298 1605075 72021 442510 1107705 1464339 31250 2724553 72900 32742 +HMDB10348 47259 544877 60885 34582 529874 168264 176500 76457 610110 16262 279156 524468 451573 591487 433529 161069 214392 13781 1580343 39315 +HMDB59717 357351 1030464 301983 67604 306862 1028110 1530493 270027 1378535 289677 808334 1132813 871209 895435 715190 1563158 784738 146195 994336 239030 +HMDB00822 483755 579287 1132413 157113 1577570 1469735 1085454 477909 814755 245417 610681 763706 2406336 827531 992508 569605 355321 150259 1334200 271010 +HMDB13189 2644620 727587 1661412 619181 136278 2755434 593863 837865 3526136 2003278 1608814 3446611 1941527 113937 3132404 2893445 2092753 1034666 1517319 841661 +HMDB00299 250551 1046138 456162 159386 1013302 808657 614370 250403 768004 242085 504108 1014041 1362408 1057660 1110050 566050 411886 142233 1992420 284775 +HMDB00191 560002 771533 575790 392284 888498 785428 645785 591569 960658 910201 639437 1092885 1409045 2292023 1246459 1945577 710519 773384 1061418 622898 +HMDB00518 34236 58249 85944 NA 342102 129886 175800 13154 230242 NA 440223 315368 10657 419508 48673 28361 514579 23108 867108 73831 +HMDB00715 1252089 2547452 905408 371059 4983588 5140022 2658555 814523 2558923 859466 4184204 3865723 3236644 2615560 3820724 3577833 2295288 625924 7517724 1341900 +HMDB01032 2569205 26023086 1604999 430453 8103558 26222916 257139 675754 59906109 263055 31151730 18648127 14989438 1554658 20249262 5588731 871010 15920 9120781 44276 +HMDB00208 747080 13420742 595872 1172376 7172632 3143654 4059767 1433702 5593888 5402629 2477288 3346077 4230072 7621236 8960828 10335722 7037373 1574738 3359238 2540044 +HMDB04824 374028 1144386 539206 178517 1046190 959381 605191 310260 1253319 477259 477995 825691 1157093 1089284 1411802 1020206 782673 346761 1824553 387811 +HMDB00512 53304 319783 280560 85009 1333877 556003 590779 209285 342532 198512 569970 525240 246282 1140422 542345 1171008 827723 222953 438839 85554 +HMDB00251 368600 616555 94936 622468 180988 293988 352855 767894 268331 167246 310918 1248919 577184 10985 335711 403815 80614 63393 454489 616061 diff -r da272496b32d -r fa173e12e185 runit/input/sampleMetadata.tsv --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/runit/input/sampleMetadata.tsv Sat Aug 06 12:07:13 2016 -0400 @@ -0,0 +1,21 @@ +sampleMetadata injectionOrder mode age bmi gender +HU_017 2 pos 41 23.03 M +HU_028 7 pos 41 23.92 F +HU_034 9 pos 52 23.37 M +HU_051 20 pos 24 23.23 F +HU_060 24 pos 55 28.72 F +HU_078 34 pos 46 25.18 M +HU_091 42 pos 61 26.12 M +HU_093 43 pos 53 21.71 M +HU_099 46 pos 23 21.3 M +HU_110 53 pos 50 20.9 F +HU_130 63 pos 33 26.06 M +HU_134 67 pos 48 22.89 M +HU_138 68 pos 42 21.88 M +HU_149 72 pos 35 19.49 F +HU_152 75 pos 26 17.58 F +HU_175 87 pos 35 21.26 F +HU_178 88 pos 60 32.87 F +HU_185 95 pos 42 21.09 F +HU_204 104 pos 31 29.06 M +HU_208 106 pos 27 18.61 F diff -r da272496b32d -r fa173e12e185 runit/input/variableMetadata.tsv --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/runit/input/variableMetadata.tsv Sat Aug 06 12:07:13 2016 -0400 @@ -0,0 +1,16 @@ +variableMetadata name +HMDB03193 Testosterone_glucuronide +HMDB01101 p-Anisic_acid +HMDB10348 Dehydroepiandrosterone_3-glucuronide +HMDB59717 Glu-Val +HMDB00822 p-Hydroxymandelic_acid +HMDB13189 3-Indole_carboxylic_acid_glucuronide +HMDB00299 Xanthosine +HMDB00191 L-Aspartic_acid +HMDB00518 Chenodeoxycholic_acid +HMDB00715 Kynurenic_acid +HMDB01032 Dehydroepiandrosterone_sulfate +HMDB00208 Oxoglutaric_acid +HMDB04824 N2,N2-Dimethylguanosine +HMDB00512 N-Acetyl-L-phenylalanine +HMDB00251 Taurine diff -r da272496b32d -r fa173e12e185 runit/multivariate_runtests.R --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/runit/multivariate_runtests.R Sat Aug 06 12:07:13 2016 -0400 @@ -0,0 +1,104 @@ +#!/usr/bin/env Rscript + +## Package +##-------- + +library(RUnit) + +## Constants +##---------- + +testOutDirC <- "output" +argVc <- commandArgs(trailingOnly = FALSE) +scriptPathC <- sub("--file=", "", argVc[grep("--file=", argVc)]) + + +## Functions +##----------- + +## Reading tables (matrix or data frame) +readTableF <- function(fileC, typeC = c("matrix", "dataframe")[1]) { + + file.exists(fileC) || stop(paste0("No output file \"", fileC ,"\".")) + + switch(typeC, + matrix = return(t(as.matrix(read.table(file = fileC, + header = TRUE, + row.names = 1, + sep = "\t", + stringsAsFactors = FALSE)))), + dataframe = return(read.table(file = fileC, + header = TRUE, + row.names = 1, + sep = "\t", + stringsAsFactors = FALSE))) + +} + +## Call wrapper +wrapperCallF <- function(paramLs) { + + ## Set program path + wrapperPathC <- file.path(dirname(scriptPathC), "..", "multivariate_wrapper.R") + + ## Set arguments + argLs <- NULL + for (parC in names(paramLs)) + argLs <- c(argLs, parC, paramLs[[parC]]) + + ## Call + wrapperCallC <- paste(c(wrapperPathC, argLs), collapse = " ") + + if(.Platform$OS.type == "windows") + wrapperCallC <- paste("Rscript", wrapperCallC) + + wrapperCodeN <- system(wrapperCallC) + + if (wrapperCodeN != 0) + stop("Error when running multivariate_wrapper.R.") + + ## Get output + outLs <- list() + if ("dataMatrix_out" %in% names(paramLs)) + outLs[["datMN"]] <- readTableF(paramLs[["dataMatrix_out"]], "matrix") + if ("sampleMetadata_out" %in% names(paramLs)) + outLs[["samDF"]] <- readTableF(paramLs[["sampleMetadata_out"]], "dataframe") + if ("variableMetadata_out" %in% names(paramLs)) + outLs[["varDF"]] <- readTableF(paramLs[["variableMetadata_out"]], "dataframe") + if("information" %in% names(paramLs)) + outLs[["infVc"]] <- readLines(paramLs[["information"]]) + + return(outLs) +} + +## Setting default parameters +defaultArgF <- function(testInDirC) { + + defaultArgLs <- list() + if(file.exists(file.path(dirname(scriptPathC), testInDirC, "dataMatrix.tsv"))) + defaultArgLs[["dataMatrix_in"]] <- file.path(dirname(scriptPathC), testInDirC, "dataMatrix.tsv") + if(file.exists(file.path(dirname(scriptPathC), testInDirC, "sampleMetadata.tsv"))) + defaultArgLs[["sampleMetadata_in"]] <- file.path(dirname(scriptPathC), testInDirC, "sampleMetadata.tsv") + if(file.exists(file.path(dirname(scriptPathC), testInDirC, "variableMetadata.tsv"))) + defaultArgLs[["variableMetadata_in"]] <- file.path(dirname(scriptPathC), testInDirC, "variableMetadata.tsv") + + defaultArgLs[["sampleMetadata_out"]] <- file.path(dirname(scriptPathC), testOutDirC, "sampleMetadata.tsv") + defaultArgLs[["variableMetadata_out"]] <- file.path(dirname(scriptPathC), testOutDirC, "variableMetadata.tsv") + defaultArgLs[["figure"]] <- file.path(dirname(scriptPathC), testOutDirC, "figure.pdf") + defaultArgLs[["information"]] <- file.path(dirname(scriptPathC), testOutDirC, "information.txt") + + defaultArgLs + +} + +## Main +##----- + +## Create output folder +file.exists(testOutDirC) || dir.create(testOutDirC) + +## Run tests +test.suite <- defineTestSuite('tests', dirname(scriptPathC), testFileRegexp = paste0('^.*_tests\\.R$'), testFuncRegexp = '^.*$') +isValidTestSuite(test.suite) +test.results <- runTestSuite(test.suite) +print(test.results) diff -r da272496b32d -r fa173e12e185 runit/multivariate_tests.R --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/runit/multivariate_tests.R Sat Aug 06 12:07:13 2016 -0400 @@ -0,0 +1,218 @@ +test_input_pca <- function() { + + testDirC <- "input" + argLs <- list(respC = "none", + predI = "NA", + orthoI = "0", + testL = "FALSE") + + argLs <- c(defaultArgF(testDirC), argLs) + outLs <- wrapperCallF(argLs) + +} + +test_input_pcaGender <- function() { + + testDirC <- "input" + argLs <- list(respC = "none", + predI = "NA", + orthoI = "0", + testL = "FALSE", + parMahalC = "gender") + + argLs <- c(defaultArgF(testDirC), argLs) + outLs <- wrapperCallF(argLs) + +} + +test_input_plsdaGender <- function() { + + testDirC <- "input" + argLs <- list(respC = "gender", + predI = "NA", + orthoI = "0", + testL = "FALSE") + + argLs <- c(defaultArgF(testDirC), argLs) + outLs <- wrapperCallF(argLs) + +} + +test_input_oplsAge <- function() { + + testDirC <- "input" + argLs <- list(respC = "age", + predI = "1", + orthoI = "1", + testL = "FALSE") + + argLs <- c(defaultArgF(testDirC), argLs) + outLs <- wrapperCallF(argLs) + +} + +test_input_oplsdaGender <- function() { + + testDirC <- "input" + argLs <- list(respC = "gender", + predI = "1", + orthoI = "1", + testL = "FALSE") + + argLs <- c(defaultArgF(testDirC), argLs) + outLs <- wrapperCallF(argLs) + +} + +test_sacurine_pca <- function() { + + testDirC <- "sacurine" + argLs <- list(respC = "none", + predI = "NA", + orthoI = "0", + testL = "FALSE") + + argLs <- c(defaultArgF(testDirC), argLs) + outLs <- wrapperCallF(argLs) + +} + +test_sacurine_pcaGender <- function() { + + testDirC <- "sacurine" + argLs <- list(respC = "none", + predI = "NA", + orthoI = "0", + testL = "FALSE", + parMahalC = "gender") + + argLs <- c(defaultArgF(testDirC), argLs) + outLs <- wrapperCallF(argLs) + +} + +test_sacurine_plsAge <- function() { + + testDirC <- "sacurine" + argLs <- list(respC = "age", + predI = "NA", + orthoI = "0", + testL = "FALSE") + + argLs <- c(defaultArgF(testDirC), argLs) + outLs <- wrapperCallF(argLs) + +} + +test_sacurine_plsdaGender <- function() { + + testDirC <- "sacurine" + argLs <- list(respC = "gender", + predI = "NA", + orthoI = "0", + testL = "FALSE") + + argLs <- c(defaultArgF(testDirC), argLs) + outLs <- wrapperCallF(argLs) + +} + +test_sacurineTest_pls <- function() { + + testDirC <- "sacurineTest" + argLs <- list(respC = "age", + predI = "2", + orthoI = "0", + testL = "TRUE") + + argLs <- c(defaultArgF(testDirC), argLs) + outLs <- wrapperCallF(argLs) + + checkEqualsNumeric(outLs[["samDF"]][181, "age_PLS_predictions"], 40.82252, tolerance = 1e-5) + +} + +test_sacurineTest_opls <- function() { + + testDirC <- "sacurineTest" + argLs <- list(respC = "age", + predI = "1", + orthoI = "2", + testL = "TRUE") + + argLs <- c(defaultArgF(testDirC), argLs) + outLs <- wrapperCallF(argLs) + + checkEqualsNumeric(outLs[["samDF"]][181, "age_OPLS_predictions"], 40.28963, tolerance = 1e-5) + +} + +test_sacurineTest_plsda <- function() { + + testDirC <- "sacurineTest" + argLs <- list(respC = "gender", + predI = "2", + orthoI = "0", + testL = "TRUE") + + argLs <- c(defaultArgF(testDirC), argLs) + outLs <- wrapperCallF(argLs) + + checkEquals(outLs[["samDF"]][181, "gender_PLSDA_predictions"], "F") + +} + +test_sacurineTest_oplsda <- function() { + + testDirC <- "sacurineTest" + argLs <- list(respC = "gender", + predI = "1", + orthoI = "1", + testL = "TRUE") + + argLs <- c(defaultArgF(testDirC), argLs) + outLs <- wrapperCallF(argLs) + + checkEquals(outLs[["samDF"]][181, "gender_OPLSDA_predictions"], "F") + +} + +test_sacurine_oplsAge <- function() { + + testDirC <- "sacurine" + argLs <- list(respC = "age", + predI = "1", + orthoI = "1", + testL = "FALSE") + + argLs <- c(defaultArgF(testDirC), argLs) + outLs <- wrapperCallF(argLs) + + checkEqualsNumeric(outLs[["varDF"]][1, "age_OPLS_VIP_ortho"], 0.3514378, tolerance = 1e-7) +} + +test_example1_plsda <- function() { + + testDirC <- "example1" + argLs <- list(respC = "traitment", + predI = "3", + orthoI = "0", + testL = "FALSE") + + argLs <- c(defaultArgF(testDirC), argLs) + outLs <- wrapperCallF(argLs) + +} + +test_example2_pca <- function() { + + testDirC <- "example2" + argLs <- list(respC = "none", + predI = "NA", + orthoI = "0", + testL = "FALSE") + + argLs <- c(defaultArgF(testDirC), argLs) + outLs <- wrapperCallF(argLs) + +} diff -r da272496b32d -r fa173e12e185 runit/output/figure.pdf Binary file runit/output/figure.pdf has changed diff -r da272496b32d -r fa173e12e185 runit/output/information.txt --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/runit/output/information.txt Sat Aug 06 12:07:13 2016 -0400 @@ -0,0 +1,14 @@ + +Start of the 'Multivariate' Galaxy module call: Fri 05 Aug 2016 07:03:07 PM + +PLS-DA + +100 samples x 109 variables and 1 response + +standard scaling of dataMatrix and response + + R2X R2X(cum) R2Y R2Y(cum) Q2 Q2(cum) Signif. Iter. +p1 0.0505 0.0505 0.664 0.664 0.4220 0.422 R1 1 +p2 0.0678 0.1180 0.105 0.769 -0.0431 0.397 NS 1 + +End of 'Multivariate' Galaxy module call: 2016-08-05 19:03:07 diff -r da272496b32d -r fa173e12e185 runit/output/sampleMetadata.tsv --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/runit/output/sampleMetadata.tsv Sat Aug 06 12:07:13 2016 -0400 @@ -0,0 +1,184 @@ +sampleMetadata age bmi gender test. gender_PLSDA_XSCOR-p1 gender_PLSDA_XSCOR-p2 gender_PLSDA_predictions +HU_011 29 19.75 M no -0.562873194272008 3.13543968908691 M +HU_014 59 22.64 F no -1.25762214306959 -0.863981291421982 F +HU_015 42 22.72 M no 2.74747031806564 0.362556877744904 M +HU_017 41 23.03 M no 1.6616524150735 3.67835868943874 M +HU_018 34 20.96 M no 2.78500043174265 -1.97680933575872 M +HU_019 35 23.41 M no 1.37506506550215 2.26102652752243 M +HU_020 59 17.1 M no -0.834489220579321 2.6958782920811 M +HU_021 34 23.36 M no 1.6447591727209 -1.87011417561458 M +HU_022 51 28.23 F no -1.60741261461497 1.79848280141228 M +HU_023 51 29.55 M no 0.370518463443512 1.16365449645412 M +HU_024 57 29.86 M no 0.635770209895878 1.95645728163582 M +HU_025 53 21.6 M no 0.823226611139097 0.85067089997163 M +HU_026 34 23.46 F no -2.94752509480819 0.569562166532737 F +HU_027 37 24.82 M no 0.620060802655375 2.79820829800816 M +HU_028 41 23.92 F no -1.38210770367348 -3.01070408351427 F +HU_029 37 27.78 M no 3.4859931245007 0.912356060855555 M +HU_030 49 25.88 M no 2.16844639253489 -0.490724944430103 M +HU_031 25 20.76 M no 4.41982168739398 -1.37977142667937 M +HU_032 38 24.09 F no -2.86435528585867 0.911347032283724 F +HU_033 44 18.36 F no -3.46222948885005 -0.330043391227975 F +HU_034 52 23.37 M no 2.3036024009539 3.01654201836808 M +HU_035 37 20.7 F no -2.7438140180736 -3.00069634126982 F +HU_036 47 29.51 M no 0.723144864614241 2.57817356850644 M +HU_037 35 25.62 M no 2.71105748237545 -1.37001516925536 M +HU_038 52 22.72 M no -0.661856494296886 5.4211791727603 M +HU_039 45 24.9 M no 1.31192876337378 1.63445897842968 M +HU_040 24 26.54 M no 2.13794867820445 -2.42645221557688 M +HU_041 28 23.67 M no 1.04792688461364 0.946070436133397 M +HU_042 36 19.75 M no 1.42673301208679 -0.0692224496783917 M +HU_043 42 29.04 M no 1.13168385110544 -2.46348638811426 M +HU_044 57 25.46 F no -2.35812402740769 3.68208649233427 M +HU_045 46 20.81 F no -4.26410831700717 0.434597149959666 F +HU_046 35 24.84 M no 0.205039113668895 -0.428389085744858 M +HU_047 43 25 F no -1.7946458538076 -0.783565694128328 F +HU_048 39 19.49 F no -3.32603879911191 -3.77515895254656 F +HU_049 50 27.85 M no 2.09420175309343 -3.18726989775115 M +HU_050 30 24.21 M no 2.45517394696977 1.355074576689 M +HU_051 24 23.23 F no -5.06009306522967 1.74056504256496 F +HU_052 51 20.06 F no -2.57368913578528 1.07870775654881 F +HU_053 49 25.88 M no 0.366769449188719 2.23078016994794 M +HU_054 29 20.76 M no 1.10084739317963 -0.582636876093849 M +HU_055 58 24.89 F no -4.64685182579898 -0.308287672629386 F +HU_056 41 21.15 M no 1.7507692189067 1.60364536233506 M +HU_057 57 27.16 M no 1.53077323132857 0.832895938281839 M +HU_058 45 26.7 M no 3.00313180000008 -0.963774235541344 M +HU_060 55 28.72 F no -2.43135974258773 -1.71877157994855 F +HU_061 44 25.35 F no -2.05423808133487 -0.6918697079951 F +HU_062 34 22.22 M no 2.65195161458739 -3.11506538200724 M +HU_063 35 21.01 F no -3.28129391143655 -3.48948803512309 F +HU_064 32 21.94 F no -3.64017256941778 2.4861815871084 F +HU_065 54 21.87 M no 1.28621632512175 -0.162955375847853 M +HU_066 25 22.53 F no -1.39529145050383 -3.50083326539351 F +HU_067 40 19.31 F no -0.83019661844936 -4.42146863887236 F +HU_068 37 27.22 F no -2.69903120288964 -2.45714689130739 F +HU_069 39 24.38 M no 1.19451096047237 1.18435049488014 M +HU_070 58 18.71 M no 1.12222632701496 1.15104610768122 M +HU_072 47 27.13 M no 1.63573010908416 -0.177830938863965 M +HU_073 35 25.38 M no 3.01787094310812 -3.40043377754349 M +HU_074 42 20.94 F no -1.23499922143807 -4.40166637896524 F +HU_075 38 21.05 M no 1.84271474223697 0.496262994295036 M +HU_076 47 26.7 M no 0.202602973615128 2.57315243442699 M +HU_077 27 21.15 M no -0.698566835148866 -0.019746026018722 M +HU_078 46 25.18 M no 2.07998699414792 0.738680301245477 M +HU_079 47 23.55 M no -0.753371270584353 1.0858794241158 M +HU_080 21 19.72 F no -1.55955922325339 -0.967122091819149 F +HU_081 25 17.84 F no -2.10509277441607 -6.0696398820077 F +HU_082 49 23.15 M no 3.23992962593004 -1.16047416069016 M +HU_083 50 29.76 M no 0.870696875007177 0.0463208513752771 M +HU_084 62 23.8 F no -3.82232826236521 2.17908897250023 F +HU_085 23 22.86 M no 1.15914420930739 -0.97869212918228 M +HU_086 33 23.51 M no -1.3646020896085 0.726817508132056 F +HU_087 38 23.8 F no -1.22532620938971 -2.2138797563781 F +HU_088 50 21.78 F no -1.41116088653225 -2.45445521719585 F +HU_089 31 23.7 M no 0.727882653626179 0.339257649391546 M +HU_090 46 19.79 M no 0.327377027285954 -0.543295588510141 M +HU_091 61 26.12 M no 0.98932309601844 -0.473019611621017 M +HU_092 40 21.83 M no 3.04288990758049 0.0940488997478724 M +HU_093 53 21.71 M no -1.81664454058239 6.4610657870136 M +HU_094 32 23.29 M no 3.40367274217691 1.9639677607851 M +HU_095 27 27.33 M no 1.90267514900684 -0.390999277767419 M +HU_097 50 26.78 M no 1.31351118624872 0.819455192132366 M +HU_098 46 20.45 M no 0.623769153778354 -0.223013125672361 M +HU_099 23 21.3 M no 1.14111339508372 -2.07445938471873 M +HU_100 47 21.22 F no -1.19072194989333 -1.12489131348292 F +HU_101 39 23.7 M no 0.709213988480147 -0.795230683952422 M +HU_102 59 24.03 F no -2.13267804684699 -2.78643811585848 F +HU_103 49 26.79 M no 0.930077658872101 -0.146962150488361 M +HU_105 47 22.96 M no -0.846194650447556 1.45576979266478 M +HU_106 42 27.34 M no -0.929332916836997 2.39076377869361 M +HU_107 46 24.22 M no 3.89270959921786 -0.95040656118585 M +HU_108 25 23.81 M no 1.12341344284752 1.19611690196055 M +HU_109 32 22.68 M no -0.144883234667028 5.53286464438255 M +HU_110 50 20.9 F no -3.78819758733049 -0.227176832343506 F +HU_112 55 25.36 M no 1.28819222094127 0.19109896455159 M +HU_113 44 23.05 M no 1.16316846827114 -1.69152603231868 M +HU_114 58 29.38 M no -0.506279433583901 -1.83239331726114 F +HU_115 46 27.24 F no -0.664900868884612 -3.43718617628906 F +HU_116 28 20.96 F no -4.24466968689112 0.770988181742243 F +HU_117 24 22.86 M no 0.927364431194477 1.38367340986298 M +HU_118 30 21.64 F no -2.72952281102957 2.46401361903008 F +HU_119 50 24.44 F yes NA NA F +HU_120 32 23.88 F yes NA NA F +HU_121 26 20.57 M yes NA NA M +HU_122 48 23.03 M yes NA NA M +HU_123 49 24.39 M yes NA NA M +HU_124 34 22.22 M yes NA NA M +HU_125 58 25.47 M yes NA NA M +HU_126 45 24.7 M yes NA NA M +HU_127 45 25.62 M yes NA NA M +HU_129 47 29.32 M yes NA NA M +HU_130 33 26.06 M yes NA NA M +HU_131 42 23.12 M yes NA NA M +HU_132 38 26.67 F yes NA NA M +HU_133 53 25.43 M yes NA NA F +HU_134 48 22.89 M yes NA NA M +HU_135 31 24.93 M yes NA NA M +HU_136 52 20.81 F yes NA NA F +HU_137 28 22.22 M yes NA NA M +HU_138 42 21.88 M yes NA NA M +HU_139 47 23.03 M yes NA NA M +HU_140 49 26.59 M yes NA NA M +HU_142 25 20.98 M yes NA NA M +HU_143 52 23.15 F yes NA NA F +HU_144 38 29.54 M yes NA NA M +HU_145 27 29.09 M yes NA NA M +HU_146 42 24.21 M yes NA NA M +HU_147 60 31.74 M yes NA NA M +HU_148 55 30.48 F yes NA NA M +HU_149 35 19.49 F yes NA NA F +HU_150 49 27.24 F yes NA NA M +HU_152 26 17.58 F yes NA NA F +HU_154 35 27.71 F yes NA NA M +HU_155 48 20.45 F yes NA NA F +HU_156 36 16.85 F yes NA NA M +HU_157 43 21.95 F yes NA NA F +HU_158 50 25.48 F yes NA NA F +HU_159 37 21.72 F yes NA NA M +HU_160 31 24.17 F yes NA NA F +HU_162 50 29.03 F yes NA NA F +HU_163 49 23.15 F yes NA NA M +HU_164 45 25.63 F yes NA NA F +HU_166 40 19.72 F yes NA NA F +HU_167 55 20.57 F yes NA NA M +HU_168 37 20.76 F yes NA NA F +HU_169 53 19.14 F yes NA NA F +HU_170 50 24.61 F yes NA NA F +HU_171 29 21.37 F yes NA NA F +HU_172 55 21.36 F yes NA NA M +HU_173 55 20.28 F yes NA NA F +HU_174 42 31.64 F yes NA NA F +HU_175 35 21.26 F yes NA NA F +HU_177 59 28.58 F yes NA NA M +HU_179 33 26.57 F yes NA NA M +HU_180 53 23.74 F yes NA NA M +HU_181 49 22.46 F yes NA NA M +HU_182 43 23.74 F yes NA NA F +HU_183 46 19.13 F yes NA NA F +HU_184 37 25.33 F yes NA NA F +HU_185 42 21.09 F yes NA NA F +HU_186 44 22.1 F yes NA NA M +HU_187 21 19.95 F yes NA NA F +HU_188 22 24.22 F yes NA NA M +HU_189 39 19.43 F yes NA NA F +HU_190 28 25.93 M yes NA NA M +HU_191 36 26.12 M yes NA NA M +HU_192 31 24.22 M yes NA NA M +HU_193 35 21.78 F yes NA NA F +HU_194 40 28.04 F yes NA NA M +HU_195 26 18.42 F yes NA NA M +HU_196 27 21.1 F yes NA NA F +HU_197 26 20.72 M yes NA NA F +HU_198 35 22.98 M yes NA NA M +HU_199 33 21.04 M yes NA NA M +HU_200 46 23.89 M yes NA NA M +HU_201 34 20.24 M yes NA NA M +HU_202 42 28.06 M yes NA NA M +HU_203 25 19.95 F yes NA NA M +HU_204 31 29.06 M yes NA NA M +HU_205 33 28.37 M yes NA NA M +HU_206 45 22.15 F yes NA NA M +HU_207 33 19.47 F yes NA NA F +HU_208 27 18.61 F yes NA NA F +HU_209 17.5 21.48 F yes NA NA M diff -r da272496b32d -r fa173e12e185 runit/output/variableMetadata.tsv --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/runit/output/variableMetadata.tsv Sat Aug 06 12:07:13 2016 -0400 @@ -0,0 +1,110 @@ +variableMetadata msiLevel hmdb chemicalClass gender_PLSDA_XLOAD-p1 gender_PLSDA_XLOAD-p2 gender_PLSDA_VIP gender_PLSDA_COEFF +(2-methoxyethoxy)propanoic acid isomer 2 Organi -0.0264533960804348 -0.11167820534833 0.534566887484408 -0.0301164881630172 +(gamma)Glu-Leu/Ile 2 AA-pep 0.215029380709267 -0.052070101370722 2.19693439887502 0.102250600362948 +1-Methyluric acid 1 HMDB03099 AroHeP:Xenobi 0.0248883039244775 0.137168084320727 0.840864575157865 0.0487200657405008 +1-Methylxanthine 1 HMDB10738 AroHeP 0.0294252366946005 0.17839470874386 1.07605980823663 0.0624646738104458 +1,3-Dimethyluric acid 1 HMDB01857 AroHeP 0.0218084797067456 0.0919905743386338 0.621526868470041 0.0358089950807086 +1,7-Dimethyluric acid 1 HMDB11103 AroHeP -0.0762686330124252 0.127125226614994 0.53162226128314 0.00553411840038486 +2-acetamido-4-methylphenyl acetate 2 AroHoM -0.171844349042735 0.0410388565326288 1.49419675775507 -0.0597997750884585 +2-Aminoadipic acid 1 HMDB00510 AA-pep -0.0139980459105312 -0.127279041158841 0.768040596352949 -0.0448126719913042 +2-Hydroxybenzyl alcohol 1 HMDB59709 AroHoM 0.00388419662902733 0.0384938898028199 0.247553824955657 0.0144544222962476 +2-Isopropylmalic acid 1 HMDB00402 Organi 0.183601072035825 0.0148801194395539 1.85445734630077 0.0856389960165746 +2-Methylhippuric acid 1 HMDB11723 AA-pep:AcyGly -0.000558315973023592 -0.111447620082439 0.201301643684473 -0.011743209371721 +2,2-Dimethylglutaric acid 1 Lipids -0.0468880859413811 -0.053891763288825 0.40880817947642 -0.0164192174679446 +3-Hydroxybenzyl alcohol 1 HMDB59712 AroHoM -0.0114277822878926 -0.0921590620698873 0.475586579026237 -0.0276715735502326 +3-Hydroxyphenylacetic acid 1 HMDB00440 AroHoM -0.102738664115437 0.0957578884933522 0.714427572163652 -0.0129381802853409 +3-Indole carboxylic acid glucuronide 2 HMDB13189 Carboh 0.0852845514108764 0.0970200657032594 1.05306422950112 0.0538217374549126 +3-Methyl-2-oxovaleric acid 1 HMDB00491 Lipids 0.116154841394598 -0.113454963317654 1.0021930025989 0.0396969731893249 +3-Methylcrotonylglycine 1 HMDB00459 AA-pep:AcyGly -0.0411604221389047 -0.106742625782103 0.572017664861618 -0.0303132773179497 +3,3-Dimethylglutaric acid 1 HMDB02441 Lipids -0.0295780982639519 -0.101570030057405 0.568396493339103 -0.0318558310128521 +3,4-Dihydroxybenzeneacetic acid 1 HMDB01336 AroHoM -0.0130084295413985 -0.0889272765146751 0.431468394398352 -0.0249870358260668 +3,5-dihydroxybenzoic acid/3,4-dihydroxybenzoic acid 2 AroHoM -0.073638844409486 0.0518281095566788 0.516128864151152 -0.0102018411128496 +3,7-Dimethyluric acid 1 HMDB01982 AroHeP 0.0843356857756119 -0.0357978259176516 0.979298341001711 0.0488451124625525 +4-Acetamidobutanoic acid isomer 2 2 Lipids 0.0263500557816467 -0.197603283033812 0.421020531737758 -0.0214796130166116 +4-Acetamidobutanoic acid isomer 3 2 Lipids -0.117976319515429 -0.199533182967694 1.56482124461158 -0.0818670199766019 +4-Hydroxybenzoic acid 1 HMDB00500 AroHoM 0.022007404757289 -0.0312375795135532 0.207814594997482 0.00909784294202642 +4-Methylhippuric acid/3-Methylhippuric acid 1 AA-pep:AcyGly 0.144738554525126 -0.0852139955074706 1.07127912819748 0.0297462847514451 +5-Hydroxyindoleacetic acid 1 HMDB00763 AroHeP -0.0386800853118471 -0.131881171273201 0.588187443805056 -0.0318184565654416 +5-Sulfosalicylic acid 1 HMDB11725 AroHoM -0.033587058358176 0.0667553714196095 0.23134420291187 -0.00364190038320672 +6-(2-hydroxyethoxy)-6-oxohexanoic acid 2 Organi 0.0546347087149229 -0.0326655251412682 0.423349134134132 0.0136768920110159 +6-(carboxymethoxy)-hexanoic acid 2 Organi 0.128159906836334 -0.210477009747362 0.901377027210208 -0.011069695615678 +9-Methylxanthine 2 HMDB59716 AroHeP 0.0132528413976689 0.0136746681308337 0.177521075887163 0.00931390506792456 +Acetaminophen glucuronide 1 HMDB10316 Carboh -0.180894832174752 -0.0308434934782992 1.61594420025324 -0.0668518677348439 +Acetylphenylalanine 1 HMDB00512 AA-pep -0.100601489068033 -0.0618947027435566 1.12917560684373 -0.0554479771172088 +alpha-N-Phenylacetyl-glutamine 1 HMDB06344 AA-pep -0.228118024889367 0.0796388056117062 1.68058187511613 -0.0457568102285742 +Aminosalicyluric acid 2 AA-pep:AcyGly -0.0961557498227565 0.0806407806208082 0.68024973030447 -0.0146133621386452 +Asp-Leu/Ile isomer 1 2 AA-pep 0.198418647487112 -0.109416326303792 1.62562727627469 0.0593624640707594 +Asp-Leu/Ile isomer 2 2 AA-pep 0.136985044249277 -0.0630526827385357 1.24451046674128 0.0524560921526237 +Aspartic acid 1 HMDB00191 AA-pep -0.0558854520658138 0.0284265077407575 0.497492313623051 0.0172952573396145 +Azelaic acid 1 HMDB00784 Organi 0.0739404545956997 0.100043172530226 1.01497523151491 0.0536134536138059 +Benzoic acid isomer 2 AroHoM -0.0170970036348168 0.0759169607162495 0.372020374980044 0.0201170884494724 +Chenodeoxycholic acid isomer 2 Lipids:Steroi 0.0509075513886375 -0.0468197329396647 0.375760290338251 0.0103149210795182 +Cinnamoylglycine 1 HMDB11621 AA-pep:AcyGly -0.204820830877235 0.0583816404447518 1.63031794783958 -0.0562045065903206 +Citric acid 1 HMDB00094 Organi -0.115745990385765 0.0520934694955707 0.884281543022305 -0.0274444071116485 +Dehydroepiandrosterone 3-glucuronide 1 HMDB10348 Lipids:Steroi 0.138962025393741 -0.117450095664516 1.03382866063892 0.0293034332907954 +Dehydroepiandrosterone sulfate 1 HMDB01032 Lipids:Steroi 0.0875355212664804 -0.0288660175798615 0.747893865839355 0.0292211540520074 +Deoxyhexose 1 HMDB00849 Carboh 0.0868730378794678 -0.0109369567143818 0.641784220913865 0.0176819640981486 +Dimethylguanosine 2 HMDB04824 Nucleo 0.0225589365561386 -0.0998369971413874 0.363906725620914 0.0199044484213489 +FMNH2 2 HMDB01142 AroHeP 0.0761359900106438 -0.132100416287033 0.562546376485795 0.015508507860117 +Fumaric acid 1 HMDB00134 Lipids -0.0288309766095334 0.0797153199377705 0.376772734459233 -0.0196240243059556 +Gentisic acid 1 HMDB00152 AroHoM 0.00405382975898145 -0.000242759937231457 0.354684420885868 0.0207210081010583 +Glu-Val 2 HMDB59717 AA-pep 0.237318608134223 -0.148602396858998 2.04972814659384 0.0813044144532301 +Gluconic acid and/or isomers 2 Carboh -0.139197453394008 0.0723399673384782 1.16699925031418 -0.0443136273207477 +Glucuronic acid and/or isomers 2 Carboh -0.121321295133381 0.196162211162818 0.818998344601569 -0.00384294383399568 +Glyceric acid 1 HMDB00139 Carboh -0.106892387155289 0.0855342307631905 1.01375695347219 -0.0445532593033951 +Glycocholic acid isomer 2 2 Lipids:Steroi 0.0713766073268148 -0.220520342643223 0.510066531459371 -0.00770668037592535 +Glycocholic acid isomer 3 2 Lipids:Steroi 0.0230895547497891 -0.181198046484702 0.921517053109066 -0.0522588206724414 +Heptylmalonic acid 2 HMDB59719 Lipids 0.0621045840570862 -0.0261276432704186 0.444984021432638 0.0104718079492846 +Hexanoylglycine 1 HMDB00701 AA-pep:AcyGly -0.0616713616201962 -0.15316386942591 1.09024655039034 -0.060479210447512 +Hippuric acid 1 HMDB00714 AA-pep:AcyGly -0.156834567441145 0.240283063468849 1.09529364244301 0.0118630417973223 +Hydroxybenzyl alcohol isomer 2 AroHeM -0.0796128928138848 -0.0179501096877222 0.708130991258527 -0.0291492745311942 +Hydroxyphenyllactic acid 1 HMDB00755 AroHoM -0.0258133846193332 0.0889769483581792 0.376781632056118 0.0187253488202618 +Hydroxysuberic acid isomer 1 2 Organi 0.0117018405680171 -0.0226538089090032 0.0877338742548368 0.00255972903883475 +Hydroxysuberic acid isomer 2 2 Organi -0.000156002785633886 -0.0396302424364588 0.27056940518235 -0.0157696488338723 +Isovalerylalanine isomer 2 AA-pep 0.00192202010361228 -0.109551260329446 0.311686932597969 -0.0180902747365508 +Ketoleucine 1 HMDB00695 Lipids 0.0584671196397704 -0.13788648862033 0.667453351822387 0.03303828613796 +Kynurenic acid 1 HMDB00715 AA-pep 0.08776648925034 -0.144695267799005 0.598301484838424 0.0073731259653737 +Malic acid 1 HMDB00156 Organi -0.201604389995419 -0.150159278198087 2.28264486312256 -0.112556836914756 +Methoxysalicylic acid isomer 2 AroHoM -0.0426124630377006 0.0720671274728752 0.320577206136001 0.00702421201629002 +Methyl (hydroxymethyl)pyrrolidine-carboxylate/Methyl (hydroxy)piperidine-carboxylate 2 AA-pep 0.193620021373416 -0.0612729727212771 1.72387955346757 0.0710428678634686 +Methylinosine 2 Nucleo 0.0612270313987924 -0.157069204977293 0.413530200186669 0.000969250724142494 +Mevalonic acid isomer 1 2 Organi 0.0417810468681102 -0.172205900911676 0.417014795290183 -0.0167006223610338 +Monoethyl phthalate 2 HMDB02120 AroHoM:Xenobi -0.0872951519275756 -0.0921586500708559 1.1578568541026 -0.0605755837018849 +N-Acetyl-aspartic acid 1 HMDB00812 AA-pep -0.129061678025211 -0.0543994024646162 1.29039842418591 -0.0591625007029932 +N-Acetylisoleucine 1 AA-pep 0.114428826399456 -0.156573535875478 0.773550799109944 0.00568634747447987 +N-Acetylleucine 1 HMDB11756 AA-pep 0.114995329222772 0.00697958478730607 0.893177007295018 0.0290366795650092 +N-Acetyltryptophan 1 HMDB13713 AA-pep -0.0184698598024318 -0.114747864943619 0.942368847459126 -0.0549557135177012 +N-Acetyltryptophan isomer 3 2 AA-pep -0.0666779005605076 0.0636764537693482 0.706317372446201 0.0298053398825698 +N2-Acetylaminoadipic acid 2 AA-pep 0.0772346542294805 -0.261966396125132 1.07206155161003 -0.0523680148371985 +N4-Acetylcytidine 1 HMDB05923 Nucleo 0.0847481421451205 -0.170084160227724 0.743940797869561 0.0301385143332598 +Nicotinuric acid isomer 2 AA-pep 0.00350587288774565 0.0456990987797057 0.286267925962423 -0.0165224360510446 +Ortho-Hydroxyphenylacetic acid 1 HMDB00669 AroHoM 0.0446798868465686 -0.0448460899878335 0.409655504735513 0.0174330580649198 +Oxoglutaric acid 2 HMDB00208 Organi -0.0885618882647755 -0.223162696782007 1.69213407963097 -0.0947752698806134 +p-Anisic acid 1 HMDB01101 AroHoM -0.209119896129354 -0.0575777692049413 2.12382919172727 -0.09845018541737 +p-Hydroxyhippuric acid 2 HMDB13678 AA-pep:AcyGly -0.0242475034787083 -0.00542917833699946 0.717203229443935 -0.0413813797610501 +p-Hydroxymandelic acid 1 HMDB00822 AroHoM 0.151843054025607 -0.0537108471389066 1.69160945793213 0.0827612885492485 +p-Hydroxyphenylacetic acid 1 HMDB00020 AroHoM 0.0788948614861906 -0.126098148843614 0.660033407150012 -0.0204562323604913 +Pantothenic acid 1 HMDB00210 AliAcy -0.1809403633558 -0.0870613574225381 1.92739039381665 -0.0920588983030383 +Pentose 2 Carboh -0.045820367991164 0.181862527732366 0.32401051260784 0.0043093177799266 +Phe-Tyr-Asp (and isomers) 2 AA-pep -0.210812113825368 0.164393630661599 1.43587391253079 -0.0171858755034385 +Porphobilinogen 1 HMDB00245 Organi 0.204737795877497 -0.0671482178949927 1.59345101128387 0.0520771659336949 +Pyridoxic acid isomer 1 2 AroHeM -0.0829768387516496 -0.158736444318662 0.905007311397265 -0.0437964161906359 +Pyridylacetylglycine 2 HMDB59723 AA-pep:AcyGly:Xenobi 0.0312900936984093 -0.176465850969577 0.211396514745876 0.000396947870516751 +Pyrocatechol sulfate 2 HMDB59724 AroHoM -0.0498965433939977 0.169664845803418 0.412237015554929 0.0124186139280629 +Pyroglutamic acid 1 HMDB00267 AliHeM 0.0189307999015546 0.119386444222726 1.18258406005736 0.0690447757212343 +Pyrroledicarboxylic acid 2 AroHeM 0.0268195285653315 0.0973927184905658 0.658221052398451 0.037641957143435 +Pyruvic acid 1 HMDB00243 Organi -0.0908754808675741 -0.185533018181901 1.20939362822897 -0.0633339055525227 +Quinic acid 1 HMDB03072 AliHoM -0.0549567307420107 0.181154137495899 0.424933212625627 0.0104991249733459 +Salicylic acid 1 HMDB01895 AroHoM:Xenobi -0.0624146087894961 0.155064943732718 0.422369245951457 -6.09647464554029e-05 +Sebacic acid 1 HMDB00792 Organi 0.02263026905139 -0.0515381693646031 0.202122785756617 -0.0070631303436504 +Suberic acid 1 HMDB00893 Organi 0.107804403803481 0.00631645943829603 1.08275276956317 0.0498036741516561 +Sulfosalicylic acid isomer 2 AroHoM -0.11653864973957 -0.0436330578416286 0.878112737932579 -0.02607153995309 +Taurine 1 HMDB00251 Organi 0.00666644607106712 0.0804255774769933 0.478854316102043 0.027969020203755 +Testosterone glucuronide 2 HMDB03193 Lipids:Steroi 0.228788868191446 -0.124593960789805 2.50230567135035 0.121274319724892 +Tetrahydrohippuric acid 2 AA-pep:AcyGly -0.0734066506770276 0.147807755520519 0.527771767855639 0.00848020298342776 +Threo-3-Phenylserine 1 HMDB02184 AA-pep -0.0896043906654307 0.105827201663234 0.614477407686289 0.00373845989944962 +Threonic acid/Erythronic acid 2 Carboh -0.121714561588804 0.158436592430749 0.848922664727633 0.00895376894575587 +Tryptophan 1 HMDB00929 AA-pep 0.0595168000941578 0.110616060891389 1.00012127424005 0.0550710086190382 +Valerylglycine isomer 1 2 AA-pep:AcyGly -0.0976521351001899 -0.0374140166940285 0.756403010230009 -0.0244127964743633 +Valerylglycine isomer 2 2 AA-pep:AcyGly -0.0805256314857489 -0.0489947056668428 0.836690241604404 -0.0393687798791939 +Xanthosine 1 HMDB00299 Nucleo 0.0536151311284153 -0.165043949804564 0.426917940583261 0.0147295889185868 diff -r da272496b32d -r fa173e12e185 runit/sacurine/dataMatrix.tsv --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/runit/sacurine/dataMatrix.tsv Sat Aug 06 12:07:13 2016 -0400 @@ -0,0 +1,110 @@ + HU_011 HU_014 HU_015 HU_017 HU_018 HU_019 HU_020 HU_021 HU_022 HU_023 HU_024 HU_025 HU_026 HU_027 HU_028 HU_029 HU_030 HU_031 HU_032 HU_033 HU_034 HU_035 HU_036 HU_037 HU_038 HU_039 HU_040 HU_041 HU_042 HU_043 HU_044 HU_045 HU_046 HU_047 HU_048 HU_049 HU_050 HU_051 HU_052 HU_053 HU_054 HU_055 HU_056 HU_057 HU_058 HU_060 HU_061 HU_062 HU_063 HU_064 HU_065 HU_066 HU_067 HU_068 HU_069 HU_070 HU_072 HU_073 HU_074 HU_075 HU_076 HU_077 HU_078 HU_079 HU_080 HU_081 HU_082 HU_083 HU_084 HU_085 HU_086 HU_087 HU_088 HU_089 HU_090 HU_091 HU_092 HU_093 HU_094 HU_095 HU_097 HU_098 HU_099 HU_100 HU_101 HU_102 HU_103 HU_105 HU_106 HU_107 HU_108 HU_109 HU_110 HU_112 HU_113 HU_114 HU_115 HU_116 HU_117 HU_118 HU_119 HU_120 HU_121 HU_122 HU_123 HU_124 HU_125 HU_126 HU_127 HU_129 HU_130 HU_131 HU_132 HU_133 HU_134 HU_135 HU_136 HU_137 HU_138 HU_139 HU_140 HU_142 HU_143 HU_144 HU_145 HU_146 HU_147 HU_148 HU_149 HU_150 HU_152 HU_154 HU_155 HU_156 HU_157 HU_158 HU_159 HU_160 HU_162 HU_163 HU_164 HU_166 HU_167 HU_168 HU_169 HU_170 HU_171 HU_172 HU_173 HU_174 HU_175 HU_177 HU_179 HU_180 HU_181 HU_182 HU_183 HU_184 HU_185 HU_186 HU_187 HU_188 HU_189 HU_190 HU_191 HU_192 HU_193 HU_194 HU_195 HU_196 HU_197 HU_198 HU_199 HU_200 HU_201 HU_202 HU_203 HU_204 HU_205 HU_206 HU_207 HU_208 HU_209 +(2-methoxyethoxy)propanoic acid isomer 3.019766011 3.81433889 3.51969148 2.56218265 3.781921607 4.161073524 3.199174022 3.378109516 3.26452758 3.787490017 5.36371403 3.202345706 3.980345369 3.020293232 5.083462878 3.388718935 3.445549982 1.27650453 3.738547491 1.253594534 3.232847813 4.559559002 4.075948481 2.570748216 4.117811641 5.038208548 4.394350472 3.665845239 3.42296993 3.74546685 3.110957103 4.252742233 4.296284046 2.995377877 3.389971588 5.349114655 5.813374487 4.304743135 1.435768568 5.369591232 3.809431106 3.0110849 1.321147859 3.401176446 3.506978677 5.24237122 3.416889621 3.415584225 3.887678774 3.555974489 3.710985751 4.232236312 3.803661779 4.379572071 3.938310455 1.376325833 3.390271579 5.215817481 4.351838419 3.714724817 3.529736242 3.862848205 3.383427403 3.661146136 4.112188079 4.249731699 4.765467314 3.51532253 4.155850086 4.045784307 4.222815204 4.168351191 4.21782555 3.612098315 3.073157836 4.235420499 3.820636952 2.797679916 3.136688731 3.665614604 4.154569098 4.299336631 3.559309507 2.996742676 3.480758857 4.034741661 3.856739467 2.852684744 3.651373844 3.759574346 3.95537384 2.849099312 3.398179811 3.984515153 3.597414226 3.290898684 4.179746804 4.943696911 1.555387577 3.60408986 1.301552667 3.640714337 3.9838544 3.827632696 4.969533288 3.504223072 2.927962237 4.011233932 3.846480069 3.945182011 3.444671991 3.617341684 4.433665852 3.758001601 3.117921102 3.604887175 3.827127682 1.270341972 4.661967452 3.058563173 4.718036674 3.77969937 4.41111843 3.735829951 3.867366105 3.377810236 4.174630078 4.051745447 4.354188592 3.522532268 3.278058138 3.375142493 4.201257373 3.531025311 4.104608416 3.308431289 3.645655442 5.077657223 1.307713092 4.169713633 3.588749002 3.785980907 3.237049946 4.089354447 3.881406873 3.732585337 4.054073292 4.137363308 4.493012079 4.930648019 3.399303204 3.372649157 3.808510752 3.912572116 4.87526109 3.423336878 4.817034951 3.574103433 3.392706279 3.640266302 3.918027353 2.984720403 4.912949546 3.391126097 3.496992454 4.454290676 3.679442656 4.082141098 3.901748493 4.459292151 3.658028576 3.61865837 1.347192548 3.156817506 4.088827883 3.68482537 3.739437875 3.62621039 3.861325975 1.321648909 4.186987285 3.748127215 4.208859398 +(gamma)Glu-Leu/Ile 3.888479324 4.277148905 4.195649235 4.323759965 4.629328558 4.412266289 4.175236737 4.635271487 3.847144646 3.871586241 4.417740636 4.328564559 4.02953783 4.152376569 4.292682632 4.531347748 4.453076004 4.6291358 4.113221891 4.150947299 4.124072576 3.901047415 4.024811926 4.181515516 4.181368916 3.876389846 4.704956128 4.21159738 4.336920642 4.38187405 3.899552672 4.061643136 4.379398702 3.828154643 4.197557784 4.015019635 4.401325613 3.802961064 4.191430823 4.033966081 4.629557057 4.036365226 4.074358075 4.298537585 4.137887914 4.081451184 4.144428558 4.474804847 4.241676991 4.079688597 4.45979395 4.312246611 4.350598142 4.237664342 4.527419561 4.124084771 4.514244811 4.64306131 4.271454952 4.36397192 4.576486505 4.237029245 4.513324715 4.270510804 4.421063705 4.458245195 4.627969047 4.509811626 4.056176501 4.422448169 4.366316747 4.490622041 4.159146755 4.536378752 4.383857835 4.510287241 4.167334552 4.174861594 4.601433234 4.567295355 4.112488727 4.449374592 4.330871255 4.472058257 4.195670651 2.547586072 4.22097707 4.163925573 4.241035139 4.473772748 4.686731124 4.432171235 4.16038834 4.451110819 4.494920147 4.634499027 4.219155766 4.107579555 4.445377608 4.349982397 4.075422576 4.31829832 4.382325565 4.41358207 4.4568619 4.366357751 4.656853062 4.497583009 4.520452157 4.45554842 4.126441435 4.044901635 4.288916503 4.515312542 4.23005449 4.376616455 4.177676375 4.371806218 4.386378049 4.554152454 4.403703398 4.330703662 4.406347983 4.486475242 4.131251075 4.651977512 4.402084046 4.361771196 4.152777225 3.943570151 4.297440518 4.279994571 4.097546435 4.610586253 4.260938685 4.308325701 4.193526735 4.352079905 4.140745724 4.571828123 4.304399418 4.207251762 4.289434556 4.472756151 4.184599722 4.269607998 4.542199089 4.28525399 4.372047511 4.271733348 4.709122005 4.570667623 4.645108019 4.023056063 4.285770646 4.244340956 4.097054014 4.329710306 4.048329564 4.300926436 4.394476465 4.229841587 4.640003432 4.510502463 4.49765051 4.676359915 4.311101927 4.346944282 4.390929252 4.369701086 4.400757756 4.264071507 4.424354235 4.346125608 4.716491956 4.439047008 4.522890301 4.464620988 4.535947877 4.340933235 4.279162069 4.523763202 4.675880567 +1-Methyluric acid 3.869005757 3.837704025 4.102253758 4.53851996 4.178828862 4.516804994 4.180262737 4.036363075 4.29539342 4.39843134 4.529621208 4.110273903 3.739690888 3.783864332 4.126845744 4.512252909 4.310715632 3.876092627 4.5382435 4.400064971 4.405030617 4.576459192 4.607787677 4.199167663 3.811003723 4.553639696 4.086069055 3.982201933 4.061318954 3.884658556 4.388323909 4.433052936 4.303166583 3.850169946 3.663065812 3.928415194 4.442538201 3.723141617 4.320960083 3.868372811 4.278357531 3.931399948 4.394283723 4.191055566 4.015202218 4.451980882 4.013951422 3.746775861 3.947264897 4.424307688 4.440758471 4.080269187 4.026487851 4.448598045 4.50241562 4.185972984 4.347490309 4.307373715 3.930847424 4.449523817 4.735564676 4.355485393 4.44730007 4.261056169 3.984921096 3.695941443 4.262191156 4.385303993 4.438472061 4.331046708 4.823313661 4.465264163 4.084509398 4.554347486 4.26722868 4.20965944 4.165127819 4.77198565 4.206803554 4.438913725 4.373420662 4.496138427 3.856337995 4.538461252 3.73115281 4.271259447 4.233785487 4.243157325 4.617232016 4.709315012 3.453508227 4.049015989 3.840057964 4.612430619 3.766373797 4.591914026 4.199031236 4.308091252 4.224613455 4.807463081 4.014286513 3.280255087 4.029210425 4.479174189 4.241599707 4.515289394 4.471915472 4.570944429 4.251272306 4.596509423 4.2977884 4.424861011 4.301318819 4.313461316 4.371944102 4.288667814 4.446679482 3.932538017 4.407016342 4.369669037 4.28004355 3.297853384 4.398635009 4.583136658 4.380968695 4.36390834 4.434536613 4.432712941 4.560693661 4.759913511 4.219084518 4.361073776 4.503982338 3.784593694 4.477545231 3.850359954 4.68348388 2.662181085 4.718988601 4.102906315 4.392549368 4.423742606 4.582072605 3.630752653 4.859354755 4.355740885 4.900985415 4.567816307 4.898479707 4.454348708 3.839674974 4.257669308 3.794147563 4.326475355 4.348360167 4.432015659 4.529324069 3.913853716 3.777678946 4.78389024 3.97543424 4.031952376 3.813277842 3.414198616 4.164712015 4.079598029 3.238936288 4.258033235 4.678921556 4.183286887 3.323589951 4.328859696 3.742993009 4.672722618 3.97039066 3.789260832 3.847149987 4.654270418 4.235271882 4.617247195 4.475160306 4.360622075 4.190382227 +1-Methylxanthine 3.717258956 3.776851289 4.291665208 4.432216078 4.117359884 4.562051669 4.253087207 3.937694218 4.07128411 4.469453919 4.49764343 4.125096956 4.158616259 3.747657308 4.110164142 4.501070536 4.194719856 3.827925381 4.597539049 4.457819085 4.380920344 4.61981642 4.676615044 4.196067515 3.974259027 4.559835 4.062946123 3.839137596 3.912728389 3.738233471 4.383899236 4.408831223 4.246963978 3.807884374 3.340923823 4.024747325 4.45071532 3.675607889 4.280048842 3.973393044 4.353071085 4.017880056 4.467425724 4.108250444 3.98494054 4.377914817 3.738491158 3.565305684 3.865676726 4.309873284 4.472338053 3.848630923 4.045115345 4.328511452 4.500614773 4.155400977 4.39624587 4.321422633 3.992728016 4.470462089 4.737869502 4.392065917 4.546971152 4.050148879 3.788451056 3.211686468 4.175976015 4.256400205 4.488599419 4.336682808 4.823789899 4.494926636 3.847901256 4.458712813 4.236256907 4.153200985 4.231200685 4.811483812 4.063299933 4.472696463 4.328163572 4.513468938 3.772097818 4.538945508 3.30840287 4.226454037 4.156192857 4.287751671 4.583349551 4.722035141 4.316924553 4.085991725 3.959883467 4.549628588 3.542714311 4.540416704 4.167810843 4.381165428 4.223181752 4.822021587 4.32130313 2.694186083 3.929434012 4.402786086 4.231094166 4.364250731 4.383958629 4.645389513 4.155038069 4.586560661 4.376099254 4.513208105 4.245774401 4.272030227 4.365149093 4.179011675 4.399339843 3.856714699 4.268492041 4.332470507 4.00564268 2.817325291 4.413911031 4.536731659 4.205212138 4.452975667 4.618490572 4.429968084 4.573270407 4.889518527 4.050952184 4.352439712 4.65087298 3.468679301 4.488476532 3.89014596 4.7135781 3.225433772 4.772797873 4.110744482 4.337320441 4.445975513 4.714429798 3.544884608 5.092044037 4.367010672 4.975799887 4.431701776 4.937211032 4.349899864 3.667337583 4.056684453 3.609138436 4.423802223 4.401733884 4.508995674 4.500112742 3.967633245 3.859919235 4.729830725 3.911008167 3.977956628 3.741390882 3.137538537 4.309154588 4.06180723 3.418850577 4.196678738 4.672770748 4.15730105 2.749731915 4.24945651 3.592576776 4.717844658 3.906095974 3.594897645 3.847913791 4.693313202 4.1945088 4.612080805 4.459744366 4.357491415 4.209774566 +1,3-Dimethyluric acid 3.535461262 3.932581047 3.955376494 4.228491474 4.005544905 4.320581555 4.013865361 3.666724547 4.570381584 4.686482839 4.442089338 4.00906691 3.198911937 3.702778441 4.059331521 4.719267494 4.35239842 3.638961641 4.340513379 4.415213618 4.143482382 4.554092216 4.841897653 4.018662697 4.11013597 4.435338893 4.173841745 3.500046825 3.910175218 3.776445747 4.211320787 4.677791062 4.456304565 3.842990684 3.596449511 3.90278158 4.391664312 3.32944846 4.104350152 4.13774184 4.291891051 3.966725852 4.331607272 4.400939733 4.138128682 4.544795231 4.077609223 3.489006397 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3.93488456 4.535661851 3.761744189 3.959208715 4.908909163 3.782016898 3.885410808 3.736046989 4.20502311 4.272754895 4.175378203 5.175702408 4.054672629 3.750379595 4.084868478 4.447462572 4.334471742 4.421616074 4.178299866 4.044490362 4.489016612 3.679110535 4.226552038 5.067355568 4.046114506 4.906024903 4.132194578 5.105177869 4.296475729 4.411679055 4.716501819 5.562505717 5.231592691 5.00944987 5.183815021 4.744007384 5.131478717 4.720548082 5.092624352 4.332976025 4.043335601 3.954211363 4.407216374 3.962732214 4.738078193 4.620976423 4.458225654 4.738988167 4.026354025 3.79041055 4.74056905 4.569042269 3.864793714 3.795689112 3.79925269 4.269908611 4.121515177 4.335103647 4.174135543 4.726121343 4.171182786 4.172055679 4.107050591 4.126756833 4.344034805 4.17845154 3.898080214 4.146697033 4.800618192 4.303678123 4.160976713 +2,2-Dimethylglutaric acid 3.799720356 4.19234167 4.146923616 4.233270149 4.755177497 4.33359873 3.891446712 4.534533975 4.367026531 4.381289604 4.107586527 4.230240118 4.063755827 4.270807068 4.510079979 4.280862199 4.219704662 4.024367485 4.177300067 4.524498726 4.228861417 4.599861229 4.252800851 4.419432548 4.100124233 4.283157663 4.448106469 4.217831408 4.184473098 4.376709915 4.752424734 4.443911851 4.529302716 3.80252268 4.129401036 4.16205046 4.34989951 5.249317385 4.089484641 4.043603325 4.305852041 4.148035084 4.20502496 4.468851489 4.289426312 4.272295429 4.587612782 4.603389065 4.379275831 5.08040087 4.34428522 4.665401 4.198540731 4.102976532 4.466339156 4.270545578 4.281858526 4.022179788 4.131678302 3.927403769 4.51153176 4.371961455 4.213380167 4.465299268 3.8988482 4.468517398 4.300360552 4.266470795 3.947081116 4.253037724 5.082887866 4.366971536 4.544129266 4.631167063 4.27224641 4.145264013 3.983343246 4.186249864 4.451611443 4.439933671 3.812199127 4.246498838 4.4466049 4.316700326 4.781731494 4.376821127 4.287628897 4.129890271 4.271188722 4.606776999 4.298733971 4.119793246 4.006587626 4.695235857 4.483149864 4.546877353 4.452230082 4.249916841 4.466011216 4.452661293 4.560812329 4.357251794 4.424346499 4.595007499 4.175085391 4.433839992 4.3930925 4.166249065 4.431192967 4.376702929 4.135984845 4.116866539 4.120679858 4.623401333 4.343793021 4.12807302 4.387708946 4.429037785 4.624485081 4.709736476 4.964646527 4.157678102 4.125803218 4.241305881 4.777696635 4.550950215 4.59379683 4.096208317 4.519870211 3.969381268 4.038186601 4.322471701 4.487434402 4.309441177 4.213801811 4.349486548 4.273827232 4.38961721 4.581010651 4.342064859 4.307414087 4.178775018 3.891456053 4.379908667 4.073768443 4.371209543 4.856217675 4.010278329 4.171709828 4.292175377 4.325313847 4.562633718 4.467594947 4.00641086 4.308923107 4.257518931 4.214263417 3.977058879 4.112625113 4.575768793 4.450577739 4.152831435 4.200451496 4.84149328 4.53443006 4.695069251 4.23483713 4.288991234 4.447872376 4.412384279 4.155046879 4.368462184 4.208306346 4.235477288 4.477394796 4.590931183 4.086511012 4.515310656 4.508231393 4.458355493 4.242826455 4.49623813 4.72165729 +3-Hydroxybenzyl alcohol 3.502957774 4.37005344 3.990813876 4.151259694 4.373424905 1.446237099 4.161600951 4.175691412 4.333414623 3.604361103 4.065173022 4.006826358 1.461689692 4.13795343 4.602938611 4.222632361 4.319823555 4.316176185 4.269907832 4.534762218 4.153499163 4.10214145 4.401083783 3.934819522 2.028952173 4.321014602 4.115158824 4.265450073 4.577106624 4.142287421 4.149935257 3.538985431 4.370772628 4.268322134 4.5926159 3.885258881 4.102971952 4.406897858 4.364355743 3.634262194 4.219106648 3.822422953 4.260249769 4.317807956 4.145613567 4.401864966 4.049213519 4.526431094 4.50786395 4.195686667 4.067248022 4.410006161 4.247739127 4.303036753 2.173602806 4.014347205 4.218573826 3.537467365 4.599249281 4.175812371 4.351761446 4.231685955 4.424586839 4.287510139 3.975306937 4.692682014 4.179834473 4.503376733 3.311708012 4.578732737 4.385102357 4.314520963 4.125838357 4.479133531 4.46955627 4.003779176 4.112515583 4.506980766 3.979520648 4.274323163 3.889963267 4.054525089 4.115934645 4.367254214 4.285880176 2.88142351 4.096926546 4.380551338 4.48989385 3.909933371 4.13189412 4.430486308 4.301280432 3.924391049 2.827751579 4.638346155 4.788764056 4.422116492 4.674092109 4.489413152 4.724655219 4.405152483 1.895924882 4.356968124 4.340176265 4.145353144 4.22929387 4.690595594 4.298471423 4.366117064 4.07300047 3.691901485 4.285242728 4.164826432 3.896317933 4.226588036 4.125816075 4.095323167 4.462737269 4.182535188 4.142440097 4.307814228 4.709650498 4.198763236 3.326949452 4.329735042 4.701274919 4.276780082 4.09082314 4.505710513 4.350430521 4.53598643 4.144759609 4.513096348 4.685830842 4.206386157 4.401494989 4.737557199 4.92663871 4.621228875 4.353757039 4.586052291 3.79749106 4.034759555 4.34184398 4.471941024 4.679330072 4.027062558 4.633137723 4.692113349 4.299337881 4.068138114 4.387968577 4.155694173 4.085336615 4.216048591 4.265717193 4.055107708 4.251726374 4.865189209 2.161266079 1.812776667 4.326405273 4.210519323 4.2431862 4.126390858 4.40889654 4.288048599 4.540105436 4.39776926 3.506129745 4.189687624 4.381284025 4.042624639 4.474057517 5.070073987 4.331236991 4.128685412 4.50050995 4.198684423 4.630386117 4.654391839 4.738578802 +3-Hydroxyphenylacetic acid 4.672720846 4.4901268 4.416154519 3.960911838 4.247531995 4.164327383 4.551696241 3.97076971 4.509400273 3.901836572 4.310386326 3.890507196 4.473985754 4.722715169 4.041185417 4.331662639 4.149130556 4.071424564 4.229220456 4.453683631 4.310652705 4.711755245 3.856335932 3.722110443 4.741444318 4.276859446 3.744626121 4.298471885 4.453581851 4.39554904 3.993151227 4.090969053 4.500995276 4.238006463 4.649282925 4.616411023 4.004764048 4.419401321 4.61221155 4.215638883 4.414913091 4.085800961 4.027523791 4.225935655 3.468941823 4.749085556 4.39732342 4.212266341 3.83069882 4.499428321 3.951047407 4.437529897 4.048802092 4.653477606 4.42048527 4.854533429 4.023638585 3.496824975 3.529906571 4.409303207 4.433968287 4.264683959 3.619605722 4.094002922 4.420971526 3.685798825 4.092457963 4.10923496 4.329052515 4.580414324 4.788555795 4.169624788 4.654683585 3.779403617 4.3394696 4.186621499 4.165309238 4.869200767 4.183131957 4.505150559 3.798975978 3.806090181 4.208331966 4.369916721 3.254837697 4.402221248 3.231459827 3.686985756 4.27618879 4.095623329 4.709402452 4.593703683 4.49665137 3.950837023 4.208066831 4.559783577 4.09040745 3.41014983 4.535189439 3.941470789 4.25623356 4.236771749 4.399764525 4.789858584 4.46658037 4.471473651 4.046312906 4.849314122 4.464463747 3.704428233 3.636665064 4.139049953 4.244400408 4.601692747 4.554710299 4.621043515 3.86539871 4.069201653 4.567997614 4.347322629 3.838764508 4.856407463 4.723997078 3.511308344 4.656239923 4.010489198 4.681764087 4.280630633 4.463404841 3.461376927 3.924501661 4.444886098 4.924413258 4.525255575 4.272571037 4.319151407 4.291472452 4.180640668 4.813613901 3.856781561 4.480897809 4.720040059 4.186164847 3.947689136 4.352622862 4.296767545 4.998691411 4.246827981 4.478351356 4.68038648 4.23622685 4.218245034 3.815163083 3.913666177 4.404550329 4.361462218 4.030009795 4.022334821 4.518821575 4.019780386 4.346452205 4.442889478 4.484854993 3.686499085 4.304278698 4.417984212 4.340139275 3.656849559 4.28529015 4.697373086 4.361999557 4.071701227 4.282727521 4.224352263 4.433077975 4.020273428 4.185461334 3.948778016 4.101459239 3.968214317 4.527180261 4.883937474 4.903423427 +3-Indole carboxylic acid glucuronide 3.548979394 4.344955331 4.174502666 4.688053299 3.276676449 4.206904567 4.771924437 4.740428773 4.076126378 4.234849569 4.315856984 4.42137969 4.17965253 4.544166547 3.636839072 4.204447492 4.394264893 4.24335178 4.741652638 2.907372616 4.236049199 4.465815064 4.196500055 4.347369598 4.185065277 3.716964358 4.249850905 4.330259728 4.356803051 4.221954347 4.051334933 4.10951734 3.872225597 4.217915728 2.948928545 4.414903926 4.237104511 4.140369855 3.90399322 3.927478574 4.198768443 4.248876378 3.892735753 4.137070809 4.006318039 2.924668139 4.402515116 3.782733464 2.82947231 4.393197826 4.076544064 3.674636766 4.275261027 3.327424035 4.853757457 4.100832155 3.477201085 4.44959175 4.408133437 4.36592118 4.324796729 2.545024709 4.30570518 4.335971694 4.321949661 4.578466484 4.090408012 4.440428732 4.17607172 4.292501129 3.129553715 4.050977157 4.26856917 4.457114802 4.216856465 3.554486681 3.863587919 4.255577882 4.423725882 4.428418909 3.821875999 4.11367142 4.337553787 3.119405434 4.260702366 3.312039595 4.109719672 4.797506086 4.321943121 4.233675401 4.153268517 4.329446034 4.435889021 3.600232558 3.669269569 4.335654212 4.265966454 4.246827355 4.461573544 4.296277145 3.065586259 4.408140368 4.44649887 4.039571264 4.280040744 4.291259853 4.376228963 4.364924896 4.282753228 4.554501375 3.939403376 4.181652502 4.203271713 4.430622815 4.305206562 3.939873589 3.874323344 4.251637365 4.053833577 4.316671786 4.615966181 4.345570355 4.310854757 4.220822475 4.119071482 4.32486217 4.320312515 4.075631684 2.865296862 4.037026916 4.29517541 4.351658917 4.145150049 4.652210697 4.184330762 4.245888144 4.579376613 4.409887182 4.194192022 4.130063877 4.465816561 4.274176642 4.210028089 4.329325588 4.028962576 3.93600548 4.332990246 3.764249607 4.505433955 4.090088423 4.242462819 4.304032965 4.283208372 3.9012552 4.620580231 4.399790714 4.347395352 4.155054377 4.333239455 4.225075639 4.800076302 4.386136963 4.371775466 4.246973219 4.384927964 4.10825041 4.071014009 4.686165579 4.597570003 2.683604211 4.469529051 4.086926142 4.195227868 4.206733025 4.328314358 4.350808963 4.254593625 3.922181571 4.27161118 3.574158953 4.329430429 4.369302543 4.286557033 +3-Methyl-2-oxovaleric acid 3.956109582 4.062869743 4.420564858 4.146151946 4.351114234 4.341493999 4.25114372 4.696322137 3.83399325 4.139277624 4.217707219 4.654425551 3.926207795 3.910270523 4.428326978 4.341312422 4.328824046 4.663658646 4.241869629 4.215471125 4.15762763 4.350581938 4.052565093 4.338432606 2.164714777 4.067598819 3.891002615 3.895416207 4.091738469 4.320906852 3.565483575 4.281548234 4.472513403 3.722208464 3.834262143 3.943208528 4.392378403 4.563657906 4.376786133 4.301294709 4.175999548 3.506407981 3.968028443 4.373155374 4.283629864 4.200790126 4.092219364 4.133175373 3.920090012 3.649362953 4.518742785 4.017656111 4.362624333 4.278503991 4.343710436 4.576152994 4.087294682 4.607182584 4.539837962 4.381309975 4.615523116 4.095589017 4.608870554 3.88530618 4.410913899 4.37165786 4.449444491 4.321594347 3.315632 4.403590821 4.565594124 4.413600788 4.41941824 4.591421008 4.452729512 4.541426359 4.076411711 4.567071891 4.388988213 4.5506408 4.22775919 4.320009706 4.469884215 4.425905864 3.955203774 4.357524813 4.103526401 4.339566101 3.96599517 3.820411615 3.944625483 4.248451963 3.874312711 4.620726366 4.72559325 4.635963845 4.123508426 4.573368141 4.652007981 4.20681848 4.376135531 4.144775043 4.316029591 4.323048824 4.442121374 4.067993461 4.203714012 4.178974156 4.466630084 4.563818778 3.92902137 4.195917503 4.222037205 4.584675698 4.617336426 4.494100027 3.950509653 4.410928213 4.158973281 4.616802951 4.417535769 4.415141496 4.470069762 4.602413831 4.190076692 4.536826659 4.121456995 4.53806738 3.972929806 4.018768682 4.168477982 4.521909181 3.547025587 4.036158025 4.18736304 3.939023119 3.753266461 4.446536253 4.5092509 4.705890938 4.278187216 4.355888393 2.909561091 4.404364282 4.145713835 4.245693071 4.67542521 4.192429739 3.968655734 4.306019467 4.588296597 4.186277331 4.503354565 4.323767975 4.0719231 4.179038778 4.0778433 4.583135788 3.697087637 3.992550542 4.113428677 4.216892818 4.794812965 4.435993054 3.902553618 4.174137338 4.173702368 4.314891818 4.086786698 4.427232603 4.366568212 4.117092893 4.421819612 4.136736129 4.276374753 4.345454483 4.114463473 4.253379305 4.321193012 4.488845993 3.947477862 4.460427565 4.342697186 +3-Methylcrotonylglycine 4.204464698 4.055143765 4.14809497 4.193129846 4.225719751 4.127074465 4.103336743 4.225448498 3.904234939 3.94232418 4.423787376 4.278320668 4.194748157 4.044521946 4.411209619 4.038121416 4.348551513 4.52912785 4.839488626 4.493140379 4.211723992 4.684327087 4.179692695 4.127424334 4.178495202 3.842876175 4.321372488 4.052981495 4.183403917 3.941508017 4.168870802 4.361500973 4.143430227 4.104063703 4.381286083 3.863367336 4.040132521 4.274003917 4.21381908 3.663488215 4.423888139 4.213950632 4.119900155 3.898918034 3.839954042 4.287789646 4.294271376 4.263095071 4.401838015 4.476488912 4.251172472 4.282048334 4.313249647 4.395180342 4.398671503 3.614752007 4.333134396 4.671442832 4.230918214 4.340691032 4.352519256 4.509243031 4.187300943 4.668849096 4.602181912 4.679271076 4.438960639 4.416745773 4.011701566 4.311648933 4.50932991 4.637426435 4.506270054 4.616910199 4.38600183 4.286931711 4.332916475 3.961139013 4.274801885 4.388284355 3.958098748 4.223533257 4.317207309 4.360337818 4.342839115 3.587617671 3.956047156 4.368429427 4.410493134 4.335836363 4.462518926 4.189731075 4.050093076 4.697175687 4.540230053 4.538955599 4.025882478 3.833821604 4.477488307 4.405061036 4.242007917 4.453576906 4.630525793 4.245935097 4.548353382 4.337492584 4.450603502 4.562491769 4.14267008 4.170732329 3.630183439 3.927080303 4.349143586 4.744933513 4.23557111 4.331268243 4.077593319 4.289207244 4.563351495 4.532282648 4.290656919 4.523253117 4.485981365 4.582982979 4.339964701 4.194069813 4.351277135 3.995833082 4.3673905 4.07356114 4.630468813 4.285108136 4.232087089 4.340869491 4.595634314 4.435185876 4.233268893 4.305539467 3.926284575 4.205904918 4.302032238 4.713304 4.290332985 4.578524487 4.858087851 4.61166802 4.35750003 4.402636497 4.706946409 4.344601186 4.498795814 4.571215149 4.373280462 4.268513962 4.482838737 4.652116957 4.481216263 4.347919334 4.651231493 4.562998891 4.508041429 4.177179275 4.437261725 4.504838923 4.357207295 4.414256032 4.282859073 3.848887826 4.569927252 4.680841851 4.578390642 4.052933847 4.531072423 4.533602767 4.296428325 3.821542684 4.710922299 4.04738229 4.121745201 4.178401605 4.774725121 4.632197058 4.485803556 +3,3-Dimethylglutaric acid 4.223994451 4.486961239 4.137063024 4.200239029 4.569052298 4.195226443 3.928428448 4.398111469 4.477726771 4.231028753 4.259191383 4.236527395 3.842022029 4.236760998 4.272755245 4.446509024 4.331235778 4.253683368 4.380888669 4.353332721 4.197688317 4.619576804 4.364526206 4.209663683 4.1881105 4.28967549 4.405320266 4.02018626 4.289619949 4.315973811 3.964389276 4.275385951 4.23823965 4.027437667 4.292310287 4.409746291 4.276160396 4.16977214 4.461294622 3.975853312 4.136691736 4.224158977 4.334757042 4.066569871 4.461451105 4.31623956 4.476118383 4.691952301 4.533628857 4.243975651 4.236787131 4.271200094 4.262009925 4.298576999 4.403414494 4.40237992 4.204862948 4.138665903 4.302679662 3.759237685 4.636537894 4.082255129 4.125460013 4.363751157 3.744447735 4.542968521 4.241157101 4.060841489 4.382820095 4.067492368 4.853112015 4.334695646 4.476312501 4.345076441 4.338817999 4.061684464 3.915114466 4.388279428 4.363470921 4.461400368 3.861509986 4.052339476 4.298716985 4.303473469 4.675768044 4.84397278 4.104708782 4.469723762 4.015182158 4.538760259 4.357647849 4.416183213 4.2606853 4.691393272 4.305784173 4.655477444 4.499526101 4.310810023 4.420564856 4.425133175 4.815105141 4.250256074 4.411911837 4.516089423 4.003569545 4.289097055 4.391915882 4.132356636 4.378888039 4.364889082 4.042546902 4.154819149 4.561032161 4.536066844 4.363186132 4.377852902 4.244712626 4.138050861 4.700666879 4.901810052 4.924416725 4.127692373 4.336790786 4.468874966 4.293339008 4.685017562 4.539658775 4.148376253 4.542924615 4.189946528 4.151688511 4.373758567 4.494191322 4.792693157 4.134575648 4.424163133 4.310917664 4.492178757 4.639322891 4.210931845 4.036359523 4.484102337 4.043609793 4.220532643 4.389779903 4.445841944 4.70654342 4.105193859 4.516347829 4.366061344 4.280233154 4.354147804 4.210143393 3.977506199 4.420911615 4.376419877 4.037961321 4.036758099 4.078368455 4.424304802 4.356009986 4.284951494 4.326973477 4.667656079 4.638851669 4.793321348 4.716987183 4.337003095 4.187603841 4.649158324 4.160762644 4.190743391 4.030722751 3.957914084 4.409050177 4.604899241 4.095623617 4.524058077 4.281717053 4.601315139 4.501784065 4.577002318 4.679023519 +3,4-Dihydroxybenzeneacetic acid 3.400453527 4.366694586 3.965742094 4.121298479 4.373746741 2.320550279 4.155087233 4.166003141 4.288844874 3.527081163 4.087601772 3.83941092 1.4428604 4.07828042 4.614126918 4.352865062 4.362276741 4.292730992 4.355644021 4.535898446 4.171274894 4.092492957 4.406894362 3.902789058 2.887021931 4.300850021 4.166401275 4.271747779 4.467376172 4.136900025 4.0939363 3.6478244 4.351900033 4.267288241 4.618268347 3.94343261 4.111790335 4.389125526 4.323078207 3.812178008 4.260296134 3.793783955 4.266652023 4.25075863 4.165339479 4.399128428 4.051848535 4.565938736 4.541826911 4.147504426 4.076819249 4.420949361 4.26206994 4.316080317 1.630670608 4.047552918 4.257935115 3.680710833 4.588435235 4.218595892 4.269395076 4.288908631 4.469354529 4.312870354 3.921149689 4.753437615 4.101728659 4.509294615 3.793871231 4.521745027 4.451931818 4.28627721 4.140160047 4.515708686 4.517028663 3.980845917 4.114089642 4.495974651 4.001853979 4.261429547 3.868196419 4.13746299 4.566332539 4.347346865 4.292850768 2.915021531 4.085065022 4.366252519 4.284599635 3.965654009 4.115871497 4.44955108 4.296315005 3.912451345 2.978119426 4.654718528 4.80429937 4.365144373 4.582728781 4.492280681 4.719274146 4.445232689 3.621648934 4.333640183 4.332530037 4.170880281 4.210891373 4.712798998 4.250079151 4.321374496 4.064095229 3.593633375 4.224129166 4.155013328 3.882297396 4.248763998 4.051245995 4.100269032 4.438241214 4.237909144 4.267540499 4.33483205 4.748587155 4.5228978 2.811576812 4.341741128 4.502339992 4.222792969 4.055269517 4.666280796 4.355340533 4.436736054 3.31102734 4.40000333 4.622409486 4.287823774 4.376750217 5.009557966 4.941270403 5.043833511 4.385725676 4.614337752 3.972776489 4.104578853 4.295092327 4.289815583 4.659721561 4.211160963 4.844752171 4.78787171 4.755273597 4.102565901 4.322781461 4.125510721 4.008490615 4.356043834 4.35414034 4.406781795 4.162585575 4.791855302 3.036066943 2.910924904 4.428201464 4.228056694 4.30140338 4.095299539 4.471035684 4.293040242 4.614028362 4.329826649 3.311804477 4.230916526 4.324650918 3.918639723 4.375159781 4.860022574 4.323752663 4.019973598 4.574970578 4.234485623 4.515669832 4.410269225 4.664951607 +3,5-dihydroxybenzoic acid/3,4-dihydroxybenzoic acid 4.494137556 4.11802084 4.284273559 4.11824787 4.077463029 4.107162683 3.826772088 4.248928073 4.559851332 3.685253548 4.313732951 3.827369623 3.728988315 3.805395447 3.933624607 3.800998621 4.118473478 3.880411853 4.438077349 4.276377226 3.8857113 4.167690568 4.584571612 4.285849549 3.940075433 4.484562815 4.118566411 4.014156468 4.571263565 4.292501459 4.294036919 4.121694167 3.931389642 4.396498618 4.269192292 3.783484495 4.26711309 4.393563183 4.772591028 3.329114305 3.867683205 3.290769245 4.571153679 4.136408212 4.020422071 5.052166557 4.046812184 4.023754228 4.383728136 3.852105514 4.795892303 4.080139907 4.207531411 4.049061391 4.12456187 4.408350966 4.444472249 3.292129559 4.425441704 4.031583942 4.819585441 4.013106754 4.25417306 4.529661106 4.653088261 4.426961616 3.60831389 4.343848816 4.857776127 4.845988308 3.846131839 4.254953484 4.091166509 4.29920802 4.543111046 4.313915304 4.14579985 4.587859501 3.959822658 5.146347318 4.32680681 3.840946691 4.345820501 3.854781873 4.355970131 3.855826276 4.087002844 4.611434603 4.291965694 3.96914335 3.999288516 4.788976987 4.257131641 4.065690706 4.233160816 4.313470673 4.161492226 4.411647145 4.138981981 4.378335041 4.358598789 4.570131858 4.001930539 4.223620588 4.273880257 4.441037467 4.089375912 3.83618004 4.02267456 4.191616778 4.318386904 4.598599321 4.009319723 3.982401847 4.571752994 4.066429179 4.080516138 4.668447172 3.988691212 3.975488152 3.808331844 3.971362846 4.510148397 4.466740132 5.10476336 4.478954978 4.313689807 4.255669056 4.340241944 4.903116143 4.624094488 4.819499609 4.937943894 4.434234567 4.387249502 4.55934006 4.817008286 4.515447738 3.88453049 3.849804191 4.507394812 4.154634826 4.690467764 4.590421992 4.827672921 4.392136761 4.379836973 4.914118647 5.211092172 4.474585185 5.021738731 3.806880093 4.13419859 4.68124109 4.322069821 4.546384036 4.791683133 4.175266232 4.080163651 4.792890513 4.497010908 4.013518235 4.144770429 3.592244738 5.041721545 3.67646823 4.211380244 4.573072789 5.64780865 4.545946544 4.335388577 4.254991615 4.657523117 4.679560712 4.025768422 4.755688114 4.515715981 4.270872721 4.176130612 3.898349768 4.41049841 4.22624615 4.580002794 +3,7-Dimethyluric acid 4.233819668 3.596650747 3.954021738 3.995038988 3.908515001 4.72060297 3.763223501 4.283161127 4.720718327 4.122026419 3.809710012 4.389594052 4.428302993 3.147436562 3.885685117 4.387075686 4.635101143 4.400658339 4.159732752 4.790743125 4.07033603 4.003527465 4.287021884 1.383567399 3.302388516 4.958002076 3.984321529 4.108395077 4.544899485 4.833998354 1.540616732 4.524293139 4.340068406 1.194265667 4.299306303 4.38244021 4.491749111 1.68838143 4.660634596 3.304030673 3.785955614 1.317827313 4.050496697 3.949964541 4.255978348 4.349155358 1.412001152 4.965487428 4.070255509 4.523685708 1.069508355 4.315146238 3.400765104 4.603886929 4.463336698 3.456543371 4.177057784 3.655054961 3.745985138 4.587734941 4.986658811 4.102672879 3.96341199 4.379605861 4.722250377 3.855110531 4.37259197 4.263296094 3.775578775 4.714168539 5.032114685 4.044701612 4.405183801 4.887925919 4.407420143 4.404972861 3.456411511 4.191139051 4.379515672 4.475276099 3.606635868 3.956478999 4.550430071 4.391365983 3.441136101 4.186086739 4.396105031 3.490233977 4.304671052 4.625879294 4.084001355 3.365622613 3.545970697 4.387696203 4.018167804 4.655106236 4.57488379 4.361717325 4.093973649 4.128848496 3.879626672 3.568675858 4.802552286 4.753253743 3.611644019 4.159493692 4.10963911 4.408943088 3.891643962 4.999201682 3.645211464 4.024172829 3.90126422 4.42409331 4.020759552 4.553610257 4.232421125 3.683252707 4.979139807 4.2854478 4.200072874 3.863459278 4.570950784 4.923713225 5.032177976 4.154009297 4.034867213 4.255791263 4.841916446 4.113248453 4.483454203 4.625247948 3.871753491 4.548389506 3.962707211 3.729274523 4.998226873 3.068024101 4.121057403 3.917579864 4.298218099 4.533291834 4.028820256 5.012636779 4.142225365 3.829981463 4.271257701 4.304216507 4.07599008 4.659205177 4.667170494 4.399322964 4.608305748 3.747654281 4.091481368 3.892756382 4.524930588 3.621537529 3.133751862 4.873938824 4.716057294 3.64731765 4.250641299 4.229273016 3.923502331 4.513761671 4.172227083 4.566648188 4.012111966 4.807527283 3.863335845 3.850150472 4.639140762 4.627430545 4.934139844 3.944413469 3.792999612 4.238126072 3.742845522 4.463311908 4.358035063 4.207611713 4.272498789 +4-Acetamidobutanoic acid isomer 2 4.046984191 4.218430715 3.995719199 4.006450055 4.564357484 4.193067575 4.084182572 4.182949167 4.317084732 4.095378812 4.23009087 4.187882902 3.921403537 4.053804758 4.28655102 4.184982328 4.381222132 4.513639307 4.120956724 4.436384942 4.089348744 4.530976983 4.247661363 4.050937541 3.990693948 4.213626932 4.325045895 4.021074071 4.37338749 4.457348259 3.660512479 4.231404112 4.257446942 3.892403931 4.395069333 4.231695253 4.285512962 3.868051455 4.320013842 3.617975305 4.237931025 4.01779192 4.267510074 4.405452469 4.035392914 4.442477311 4.28471817 4.485183307 4.461169616 4.138522051 4.310405953 4.489559655 4.174591494 4.479224904 4.194314745 4.382179221 4.278955617 4.130442352 4.36933243 4.284318066 4.312723721 4.410047215 4.410251484 4.356425933 4.40005141 4.587860397 4.539085169 4.458173474 4.119064298 4.447864488 4.824213764 4.279746508 4.548438294 4.516965 4.371431058 4.196533581 4.213155537 4.184238244 4.438623217 4.422029871 4.230809179 4.279322149 4.322546573 4.524856567 4.272673778 4.390835975 4.235396425 4.190286383 4.494926116 4.294850109 4.075211675 4.066563229 4.1042014 4.426711184 4.417301054 4.391005538 4.487588308 4.554249981 4.670753138 4.376841626 4.541686374 4.45418927 4.208695927 4.804347023 4.359958553 4.409789546 4.45732835 4.386920214 4.361857422 4.453072644 4.092556977 4.246376892 4.584191677 4.332113847 4.383618537 4.347307185 3.860424588 4.386759974 4.489257507 4.508129904 4.664500778 4.412255722 4.329691011 4.339267111 4.487241812 4.145107063 4.396650385 4.204874882 4.507990816 4.249760026 4.4285681 4.267440501 4.143883681 4.513200429 4.510367478 4.123903317 4.48239156 4.435355273 4.400960313 4.406412486 4.323763901 4.189530409 4.007890679 4.345290597 4.034261611 4.343940542 4.433892835 4.274703332 4.374078083 4.303829572 4.33960832 4.439257188 4.253818293 4.044539459 4.225287465 4.252018922 3.999896842 4.223827489 4.098096911 4.321441404 4.473316493 4.271209646 4.48296281 4.464778809 4.213264144 4.331730705 4.42795216 4.446038221 4.532517908 4.452793759 4.374463204 4.216498296 4.285912086 4.257342785 4.376601689 4.404927726 4.537615253 4.418529505 4.277338191 4.467103706 4.408705883 4.328763816 4.444397594 +4-Acetamidobutanoic acid isomer 3 3.964379663 4.08786518 4.031485074 3.884680994 4.347508931 4.040540801 4.194199054 4.036494654 3.875014907 4.049588051 4.205857655 4.379372477 4.022572081 3.660633758 4.398634404 3.672229185 4.118429048 4.00960616 4.828723817 4.613221582 4.113298436 4.682212011 4.104475574 3.95786585 3.978244384 4.070645263 4.204408536 4.074902255 4.218329798 4.006376436 4.074720967 3.898995392 4.165778675 4.105888586 4.610515958 4.320548236 4.029408916 4.18048468 4.361099422 3.692960374 4.348624122 3.820316238 3.842834991 4.268791337 3.680824251 4.468762761 4.351358248 4.282937612 4.681423772 4.324351632 4.267923861 4.240251948 4.492540829 4.480032781 4.28118044 3.868701277 4.675254268 4.476082173 4.484449792 4.393662295 3.845461247 4.557769531 3.990732862 4.444154653 4.687089512 4.843114842 4.249428158 4.45100122 4.287329238 4.25217372 4.583709535 4.404656988 4.501975365 4.239030055 4.486439256 4.254114978 4.527111208 4.153799155 4.200645849 4.38711602 3.752254425 4.261181307 4.318593092 4.511161602 4.032102112 4.353635788 4.015983775 4.361189297 4.468550171 4.111963659 4.277631389 3.801880022 3.908590818 4.532790429 4.511344472 4.544905464 4.071497157 4.388034101 4.657869494 4.173391102 4.319690186 4.467360906 4.558514107 4.054228927 4.621686878 4.380129623 4.259620678 4.285677784 4.113809817 3.900315285 3.658178346 4.120141564 4.374837273 4.784216762 4.145699468 4.176793582 4.002308717 4.349385665 4.37625181 4.359626778 4.158856882 4.519319794 4.513757457 4.226634256 3.761009992 4.224383105 4.453110801 4.15010821 4.713836081 4.094670468 4.805845437 4.276686291 4.551350206 4.522418535 4.670638677 4.420084616 4.266928207 3.780457576 3.870209294 4.295223785 4.154199244 4.800310529 4.312027241 4.120742116 4.708195226 4.909539936 4.354453711 4.179082686 4.789036666 4.296075753 4.379392451 4.626334975 4.350567813 4.410954321 4.456481255 4.534082279 4.53432229 4.822724792 4.547049003 4.316371953 4.437482217 3.925663356 4.628199957 4.173228012 3.983036958 4.700482915 4.16840917 3.955276575 4.467925079 4.785239418 4.624936768 4.459212459 4.590207747 4.487473303 4.411005353 4.019506846 4.560177633 3.903360676 4.036534772 4.058492936 5.006801452 4.496587215 4.507963647 +4-Hydroxybenzoic acid 4.581811302 4.675483139 4.248247699 4.171788269 4.660292988 4.335561109 4.158905332 4.217291286 4.192658629 5.313806874 4.154890504 4.591828324 4.763827966 4.203545535 4.422072436 3.872188525 3.967061946 3.811538343 4.288530074 4.300369646 4.033590413 4.486295668 4.003095815 4.354294657 4.804813659 3.893758243 3.673271702 4.231847255 4.053907764 4.303289931 3.780478597 4.576504957 4.511372828 3.903898519 4.48193787 4.027467985 4.072823195 3.31693697 4.75635731 3.897989486 4.31916228 3.590699113 3.808284297 5.010227519 4.158168773 4.233653523 4.230850775 4.32400758 4.41300055 3.973748033 3.873713121 4.1682523 4.257059582 4.495689071 4.634977036 4.101350801 3.721010886 4.553204776 4.882051642 4.20990738 4.203094018 4.321125813 4.462849161 4.271314871 4.458024309 4.145075629 4.318390585 4.192059346 2.182092227 4.943666352 4.57564715 4.224812189 4.880148859 4.563012829 4.031356173 4.049699941 4.267361502 4.939007689 4.434860938 4.578717827 4.40581042 4.026954503 4.455884915 4.035032762 4.195069378 3.746834682 4.398738106 4.1281152 2.106646581 3.360880903 4.634556763 4.320897307 4.429097807 4.243190227 4.524590407 3.908150254 3.868693933 4.341637123 4.682836143 4.375774715 3.978857437 4.814156857 4.849036385 4.48262698 4.300082106 4.682447364 4.262916538 3.982102523 4.729284114 4.170692171 4.202133681 4.274903577 4.538123152 4.367899258 4.157755534 4.235565467 4.053206959 4.301387503 4.31846397 3.924718321 4.599187408 4.08698162 4.13479664 4.098872063 4.578524795 4.453561075 3.351977018 5.148366394 4.26044112 4.09071734 4.183231583 5.085742738 2.367196954 4.315319978 4.707464177 4.179758405 4.570113657 4.503382303 4.189043063 4.710212795 4.540126781 4.318825414 4.656523959 4.706096206 4.78772653 4.709952208 4.549214255 4.116257062 4.342067459 4.062949624 4.123153406 4.22447608 4.568082358 4.269139479 4.355879155 4.484963035 4.535239529 4.457961356 4.299508895 4.406927538 5.031283459 4.491437861 4.391319723 4.307444939 3.993331365 4.301779623 4.365054758 3.995207866 4.495517781 5.248657755 4.791849547 3.990776258 4.32190868 4.21223186 4.571436725 4.516589827 4.33407653 4.183686787 4.287649313 4.322858841 4.686435794 4.625270971 4.889035099 +4-Methylhippuric acid/3-Methylhippuric acid 3.242186003 3.838006782 4.72389994 3.617350025 4.285847985 3.430341658 3.299994191 3.854158016 4.265667707 4.048860639 3.63506772 3.392771507 3.775575079 3.311462062 3.53486388 3.563054316 5.035692923 4.830488559 4.056129508 3.719104605 4.875061052 4.043001872 4.727923517 4.678198974 3.261332451 3.787440062 4.380707911 4.239506318 3.489953099 3.681724472 3.423700192 4.359213306 3.705276227 3.863801319 3.579115902 4.232934267 3.989144706 2.828714793 4.053322263 3.820650008 4.51670496 4.218154089 3.55698928 3.796179827 4.333344346 4.536109552 3.746730544 3.66862487 4.372877689 3.252182892 3.565487018 3.907467492 4.699838252 3.670167781 3.915211333 4.427240203 3.351711117 4.811761225 3.660818779 3.772154463 4.043751084 3.681462395 4.046173841 4.766900484 3.334301292 3.670113885 4.772820797 4.29531449 4.009630073 3.684002784 5.06283207 3.606905789 4.637433468 3.94127773 4.354952338 4.692823421 4.774194503 4.051864436 3.822909786 4.001355377 4.980129187 4.813669149 4.278915464 4.687543956 3.920432975 3.801401222 4.901679599 4.057478919 3.714000783 5.093593795 4.030363802 3.328740345 3.430189544 3.542149991 3.655292633 3.503782986 3.37931069 3.762022106 3.560671747 3.87060195 4.724289142 4.41258113 3.372111815 3.962788403 3.219974957 4.785031095 3.887703819 4.702313985 3.730125479 3.786802173 3.478025574 5.20801647 3.693294271 4.49022399 3.88518362 4.532512622 3.197668064 3.281755451 3.37419129 3.528354223 4.595557339 4.749444095 3.504930408 5.173401623 3.931227024 3.479985272 4.226737937 4.702685986 4.001274884 4.971668661 3.687486187 4.329314088 5.294186853 3.537910121 4.044053834 3.676656854 3.822865323 3.767560185 5.042959984 4.092715266 4.347503407 3.937558576 3.602162922 4.127888029 4.389736764 3.967645353 4.864923095 4.482998797 3.849137235 3.722760424 4.097405622 3.801103146 4.359246736 3.729735225 3.872254813 3.995832662 3.97308427 4.936669457 4.676381219 4.02374129 4.066187388 3.354891009 5.057644087 4.825774615 3.576691133 3.493179353 3.879089606 4.154666427 4.007812106 3.886082086 4.24066354 5.085789311 3.910099143 4.355648821 3.723214092 4.216404892 4.233587011 4.666871163 3.915717946 4.546429675 3.939016015 3.957332107 4.057366757 +5-Hydroxyindoleacetic acid 4.307544634 4.402027321 3.975412924 4.168655287 4.502182007 4.281092309 4.379544372 4.495214357 4.105822327 4.189521506 4.31557039 4.481418433 4.29019838 4.253033853 4.318097284 4.075345642 4.439765435 3.9553326 4.348066534 4.18649514 4.17229603 4.346000095 4.193838513 4.475751276 3.665663721 3.34642612 4.419010323 4.310290823 4.337410028 4.372171442 4.145700632 4.234054384 4.313765855 3.880743176 4.694964778 4.383580541 3.953211042 4.34353278 4.370746189 3.817267901 4.322195188 4.171778471 4.280891334 4.103565952 4.180887538 4.612846275 4.279364752 4.285976596 4.228049104 4.635537624 4.128319085 4.579574541 4.205248266 4.570477036 4.313653162 4.282795318 4.252929171 4.321199671 4.539354291 4.236156241 4.405789122 4.333826937 4.872287385 4.563345107 4.427033816 4.670446937 4.107663889 4.380449967 3.421302962 4.338266907 4.178364444 4.347756262 4.754924868 4.551334565 4.342559111 4.143325306 4.072110682 4.012999747 4.355461246 4.447298749 4.04310781 4.212165246 4.442333223 4.488975205 4.338019535 3.757343159 4.410244599 4.203933448 4.50732075 4.31781315 4.403086439 4.586659988 4.383272801 4.168981132 4.366937758 4.474457886 4.287813391 4.425816462 4.703630863 4.428331444 4.108074622 4.515691055 4.476480737 4.345278372 4.656173554 4.291460054 4.4235228 4.274722826 4.30220265 4.34548291 3.970502302 4.19932732 4.432427599 4.508004932 4.02625758 4.266433499 4.316887529 4.312370468 4.380934833 4.238147716 4.679716095 4.312222877 4.624038556 4.277154066 4.37698827 4.297369614 4.276934725 4.193154456 4.57553573 4.168289479 4.524772443 4.295869966 4.014157956 4.825631273 4.657789499 4.551332209 4.660771087 4.446377711 4.321221113 3.993454241 4.312737481 4.393597975 4.036182677 4.370401589 4.135225982 4.253756307 4.598133229 4.173151922 4.39537193 4.251152315 4.366926513 4.308539003 4.554444715 3.801453781 4.357609156 4.381371536 3.96102242 4.40583965 4.38758213 4.276497679 4.568761477 4.312493736 4.50700873 4.526636005 4.361470858 4.161842003 4.591711991 4.489883397 4.584508866 4.450376373 4.432690342 4.123160872 4.339095715 4.267212597 4.400382015 4.412515499 4.487556145 4.4803662 4.378169152 4.445571108 4.570560553 4.61379511 4.591220355 +5-Sulfosalicylic acid 4.023477297 4.08369203 4.232118506 3.088972402 4.142685807 3.950240917 4.982740828 4.090823705 4.98442524 1.103431997 3.720013168 3.846030693 4.032781504 4.52225371 0.941272725 4.496737035 3.720167164 4.169784214 4.897063157 3.68544467 3.86569931 4.689196506 3.897866393 3.794142014 3.850975689 4.235019788 3.524955218 3.880796285 4.846867984 4.89024387 4.28374836 3.501871884 3.963303225 4.905552661 4.24009914 4.251011554 3.922774364 3.405700073 5.209842071 4.43633749 3.891536527 3.827539915 5.140030622 0.774200433 3.512088114 4.941120561 4.940324628 3.604204321 3.573805923 4.010445643 4.689951697 4.391021146 4.019074005 4.597202794 4.094333085 4.737866293 4.370598755 3.354824729 3.588525617 3.831506702 3.521464814 4.038811788 4.145936306 4.365699413 3.700456366 3.422694759 4.037574947 4.243870997 4.38715451 3.836152376 4.8997012 4.004403763 4.419193927 3.928886687 3.67835637 4.511122077 4.042936657 5.191723108 4.62104547 4.292880635 3.867302224 4.051821403 3.394784997 4.40500743 2.98133431 3.68732597 4.554786612 3.981659372 5.142331726 3.931876155 4.089959451 4.085580871 3.538954692 4.736284869 3.889767971 4.003997218 4.013018628 4.212452491 3.890244016 3.922271194 3.545408501 4.324113874 3.80766108 4.677581686 4.956881596 4.304078015 4.241468389 4.864832453 5.083492368 3.610490503 3.388850717 4.725799032 4.091160854 4.209933913 3.754617428 4.321028469 4.480490283 4.835453911 4.627902407 3.246764553 4.259725729 4.419642813 4.060317403 3.800426067 4.487283507 4.328859507 4.460617506 4.536194294 5.030689198 3.367266615 4.179603589 3.758908744 4.417991495 3.876526344 4.185899799 4.462909388 4.488817029 3.886355106 4.869095728 4.234080613 3.822195995 3.994601935 3.958331527 3.926166428 3.841814845 4.58901159 4.49217343 3.718159085 4.472980371 5.051655272 4.188562783 3.673801836 3.565458264 3.647337699 4.217907353 4.333736618 4.178016896 3.504514789 3.862538728 4.005426479 4.136152241 4.437883258 4.609953259 4.105197892 3.997173138 3.751231213 3.463023809 4.453680232 3.488705549 4.944747505 3.879431769 4.606639058 3.017810216 5.190955537 4.099027132 3.934038262 4.369180348 4.12578442 3.860510899 4.340479399 3.973770408 5.020660448 3.912430403 +6-(2-hydroxyethoxy)-6-oxohexanoic acid 3.758640363 4.329163462 3.994169621 4.436173835 4.442813511 4.260598545 4.105474347 4.371577549 4.34723385 4.240364736 4.294306175 4.521698811 3.994291645 3.953249718 4.317810304 4.229005465 4.638284917 4.337485288 4.123860602 4.387932157 4.389687678 4.246906662 4.424686629 4.014175857 4.141068659 4.556182177 4.351751905 4.291420579 4.30922856 3.921615951 3.850241886 4.35654408 4.292989434 4.031275315 4.068871221 4.054256573 4.36600611 4.258148716 4.761042367 3.623128794 4.766343478 4.049180068 4.498837205 4.254478425 4.723375155 4.351326315 4.615558197 4.583784384 4.294941559 4.525444695 4.255650696 4.136384904 4.22244506 4.258590673 4.260191213 4.455951644 4.186709571 4.231312328 3.918355158 4.150970505 4.247645457 4.299751875 4.343457601 4.325089779 3.939025564 4.518274907 4.549612891 4.051505628 4.179609399 4.329752931 4.779073921 4.492991282 4.369588949 4.607091723 4.377963635 4.236167341 4.097176018 4.314060701 4.407455313 4.697074667 3.996451508 3.939920484 4.384662221 4.392466202 4.409878719 4.722707393 4.373999487 4.326871012 4.186804256 4.624609135 4.800451226 4.472530664 4.2944721 4.614188138 4.699278491 4.55011651 4.514921986 4.436818869 4.763705394 4.539802288 4.637169659 4.083182348 4.481742231 4.522986263 4.139976614 4.100527761 4.411169875 4.140789304 4.464276318 4.158884202 4.19189977 4.156973555 4.754836691 4.621572406 4.325521672 4.601658525 4.364898719 3.911428139 4.587262069 4.675578765 4.475639013 4.275212418 4.048477677 4.544535902 4.404551266 4.404920481 3.756576265 4.382726975 4.521155762 4.486374583 4.476083501 4.259254828 4.310831197 4.430065513 4.134482626 4.481856755 3.723256731 4.445023186 4.320326768 4.264493689 4.420479365 4.367855572 4.431002452 4.358107581 4.487425925 4.209070284 4.639821556 4.283242618 4.658842388 4.826319108 4.249526744 4.447765377 4.20764694 4.150538989 4.719283926 4.385379956 4.110361351 4.124836607 4.329088746 4.785468341 4.663509886 4.209580776 4.403295072 4.674789619 4.593690984 4.173899599 4.046980187 4.099890332 4.494110305 4.77679145 4.068946352 4.062626538 4.404528364 4.285796775 4.610649799 4.409920889 3.786669057 4.558817587 4.239232049 4.475794546 4.716785219 4.814111314 4.19177738 +6-(carboxymethoxy)-hexanoic acid 3.445392336 3.999589092 4.039266761 4.084427944 4.527799913 4.114818359 4.248547516 4.887580409 4.007891769 4.166171119 4.034456502 4.089753821 3.896744529 3.781179952 4.288645856 4.213977609 4.718835295 4.723046183 3.905128517 3.63048141 3.87790443 4.58488378 4.060433704 4.03270047 3.412438354 4.127785186 4.558196206 4.232369479 4.272760117 4.360180653 3.794824665 4.081681277 4.425941956 3.789166377 4.348765001 3.899991778 4.514261936 3.672457723 3.920255032 3.779910594 4.654674795 3.429786152 4.274419912 3.94675982 4.233158317 4.590078486 4.051332336 4.049922458 4.245892878 4.188538337 4.089860862 4.532727489 4.182742905 4.612089954 4.719644793 3.937355311 4.436914661 3.963082154 4.432328698 4.253314457 3.894674289 3.799670018 4.586854401 3.908584021 4.297473942 4.94930441 4.187367114 4.57556476 3.68454306 4.598548104 4.034049002 4.285959461 4.210458482 4.039894687 4.165139384 3.871663269 3.985385767 3.831940081 4.345755761 4.859102352 3.577311102 4.284312981 4.499666875 4.284959745 4.129943363 3.344345607 4.457654065 3.597011114 4.189023904 4.201866272 3.994016748 3.711982666 4.227710355 4.069345711 4.575060026 4.581796486 4.546972206 4.037379717 4.542652667 4.176675076 4.294989567 4.095508213 4.325163135 4.464868707 4.323026378 4.59968237 4.517297728 4.223830234 4.598814339 4.754019332 3.886017726 4.17781177 4.391530266 4.26353625 4.273030122 4.207938652 1.783118956 4.351042852 4.721741494 5.029139807 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4.311798309 3.972396626 4.506540521 +Asp-Leu/Ile isomer 2 3.706871339 3.624546933 3.965623198 4.000451202 4.414011612 4.417868913 3.926281369 4.373926222 3.776043883 3.943840569 4.018258112 4.107890767 3.812856871 4.850653033 4.118653056 3.951648232 4.17634634 4.336134102 4.086947335 4.174920658 4.206159456 3.839588468 3.838091939 3.774794379 4.424306609 4.068697118 3.991201398 3.927249755 3.975678213 4.096829416 3.717738044 4.08720699 3.978199671 3.829827008 4.244810982 3.722758237 4.358897813 2.888968491 3.703995527 3.113823624 4.079282303 4.308543763 3.747755945 3.669481017 3.725816666 4.035794707 3.986643078 4.940684113 4.064290762 4.202395404 3.937180612 4.200793944 4.026351442 4.153677293 4.173021887 4.271588038 4.486748851 4.114267113 3.838477101 4.078585282 4.006863725 4.594237645 4.46734983 4.326851716 4.033240294 4.193687642 4.522540873 4.386367131 3.542078022 3.979116399 4.118695498 4.372080404 4.992845647 4.489498235 4.359552695 4.147894681 5.012787229 3.658377754 4.201652414 4.292739568 4.27436741 3.954752559 4.248874232 4.492568735 4.320705664 3.151811925 4.265401269 4.076708912 4.020827518 4.142647366 4.125959881 4.07397474 3.972311304 4.564086403 4.265608214 4.227685179 4.131203988 3.978804567 4.590706577 4.242005483 3.947424393 4.336738485 4.180743873 4.144285582 5.154738984 4.008042955 4.404008875 4.481038822 4.279735464 3.962647071 5.046257244 3.836530257 4.011987968 4.180965881 4.853802492 4.143705998 3.505481722 4.120745236 4.198926784 4.326126935 4.307231424 4.317457612 4.344214192 4.832598033 4.374042843 4.180790859 4.495129722 3.661583344 4.06167621 4.150130119 4.284320457 4.081154259 3.630340493 4.036323557 4.713451898 3.99969989 4.184397041 4.273654916 3.70245369 4.000713807 4.501107852 3.971856299 3.960902201 4.39581004 4.080190148 3.908680386 4.091280842 3.932113042 3.752674945 4.057436382 4.449644361 4.957834805 4.194465225 4.902219052 4.41444862 4.109762702 3.850032506 4.479903996 4.019826802 4.766977621 4.355627759 4.0585683 4.137688213 4.163805445 4.337484871 4.12689227 4.239724642 3.826000674 4.363848699 4.176335656 4.132540582 3.519265279 4.47109615 4.780943674 4.408686361 4.035515208 4.136306131 4.032060219 4.463467627 3.775633 4.188471972 3.893531384 4.435022419 +Aspartic acid 4.262678588 4.27890607 4.225658276 4.476138406 4.460985917 4.545151204 4.522560646 4.475431781 4.209005592 4.180046318 4.16005695 4.421468273 4.388748702 4.352549399 4.12847357 4.184901912 4.549570048 4.173367078 4.291628454 4.319294546 4.242974259 4.259141715 4.216203577 4.348494736 4.338907201 4.053885537 4.339563874 4.446828294 4.230468175 4.277251954 4.171742446 4.614364493 4.470460386 4.092219862 4.538531438 4.440638407 4.236447442 4.411835682 4.233530765 4.08053554 4.235126923 4.192090111 4.142023301 4.302988382 4.05993043 4.20311412 4.422863583 4.324107669 4.533188105 4.475691705 3.871185851 4.34693586 4.341414804 4.323692961 4.487166077 4.234884194 4.216099462 4.207946943 4.303327018 4.325777063 4.509128858 4.328850097 4.224161426 4.335450004 4.486595736 4.290737374 4.490959188 4.29221377 4.225454829 4.278241644 4.405711668 4.359199699 4.595918928 4.587219 4.518146248 4.056587259 4.346690826 4.570292038 4.5259927 4.576586703 4.254662413 4.124010963 4.239099427 4.315199583 4.711455609 4.153856419 4.279177642 4.226742308 4.404647306 4.291688178 4.638932106 4.605944549 4.559172176 4.210165073 4.576131356 4.312549268 4.234737402 4.413174352 4.265497187 4.332071799 3.866636308 4.231928417 4.915587273 4.249946359 4.459828386 4.377559771 4.450261176 4.269753269 4.498859457 4.228849685 4.004985119 4.346706299 4.175066701 4.444966647 4.272671792 4.244531312 4.32861028 4.196503719 4.380912731 4.359964115 4.786543151 4.396605937 4.480341736 4.401546808 4.375524749 4.447226203 4.246014008 4.014349561 4.635260126 4.286113297 4.361436832 4.38005068 4.449588134 4.640204182 4.527806506 4.466498315 4.843512409 4.516375168 4.294984946 4.223742001 4.571174066 4.371175862 4.294453514 4.703905493 4.136668234 4.227950601 4.513499728 4.178149554 4.501025752 4.199546208 4.536350628 4.222118861 4.363362636 3.916198355 4.455878819 4.306149769 4.211902141 4.177757851 4.673196987 4.45218755 5.123631332 4.676638966 4.474865255 4.362297828 4.393770634 4.190091261 4.624370162 4.40069831 4.603209731 4.292025286 4.547317657 4.207222119 4.317516645 4.355591746 4.550290357 4.336649953 4.445650063 4.232604644 4.30997219 4.11302481 4.485478391 4.70388769 4.334297331 +Azelaic acid 4.419660232 4.331719762 4.105070118 4.017998931 4.320763456 4.641621515 4.262313325 4.34990778 4.389703026 4.222185372 4.306394913 4.374646182 4.107936812 4.147555437 4.201008048 4.401241876 4.101307687 4.203287108 4.323311856 4.487467672 4.44045598 4.452312734 4.150352842 4.519542455 4.403604916 4.400391065 3.989788573 4.323622693 4.356027191 4.105954576 4.35940848 4.181051397 4.069764588 4.178494823 4.141146987 4.284864347 4.331312311 4.256817435 4.463386649 4.159199057 4.345699881 3.698767227 4.093100102 4.207550656 4.721755879 4.276077494 4.143047123 4.589065698 4.247882546 4.371381938 4.364179692 4.120640136 4.135903267 4.370939023 4.483516694 4.300111225 3.941153425 4.416644324 4.143491019 4.269397079 4.533601528 4.19649434 4.368681279 4.220039485 4.369163352 4.044670291 4.800372446 4.125515535 4.114989694 4.407166225 4.302774187 4.239096951 4.265364148 4.491942289 4.539127651 4.387055684 4.070967586 4.508752278 4.484295378 4.643155318 4.101326045 4.127072916 4.351271653 4.380788342 4.14424422 4.353895492 4.194090304 4.305856519 4.245866724 4.040592761 4.570818987 4.62785576 4.431849101 4.586136348 4.446081199 4.301660938 3.923391335 4.271342995 4.423573291 4.587418138 4.170117976 4.468548523 4.503531248 4.381739417 4.326455394 4.470403848 4.344235214 4.141932499 4.257674802 4.511958132 4.084455224 4.031856152 4.637826906 4.275478332 4.43418192 4.526503455 4.268179272 4.318364802 4.308437288 4.426720973 4.623934797 4.346621361 4.268121756 4.280747466 4.69574173 4.3700352 4.181502731 4.557527886 4.209768007 4.180687626 4.199458399 4.890517736 4.622861485 4.405156382 4.195085295 4.619560347 4.352824423 4.601985619 3.945949999 4.631015106 4.17023225 4.223275026 4.62956488 4.834159251 4.35031656 4.529758367 4.78124723 4.639058245 5.229402349 4.497989891 4.419110774 4.305716213 4.057833853 4.252920508 4.648325263 4.667371532 4.572165234 4.071090688 4.731201764 4.961390875 4.524943152 4.327350087 4.481196266 4.341893765 4.588261689 4.321770124 4.395138059 4.082017183 4.882619869 4.581508888 4.201957402 4.305869926 4.157323655 4.342689116 4.412465439 4.342145722 4.241601737 4.272858673 4.550879203 4.418736326 4.72833252 4.704840337 4.483361327 +Benzoic acid isomer 3.86724466 4.830235949 3.371990466 3.724524736 4.593359452 4.475129634 4.404544358 3.80062009 4.033450942 4.023628658 3.560339441 3.646274254 3.793879755 3.960548607 3.882868265 3.8635655 3.982092479 4.436322357 4.60386265 4.229187283 4.557374199 3.934060154 4.363889045 4.668904859 4.04891203 4.690739606 4.247815988 4.668330869 4.328234534 4.269418328 4.126810437 3.953518079 4.172779268 4.412426553 4.402854078 4.613616504 4.641340405 4.796236726 4.471869267 3.941671015 3.84752572 3.208036698 4.184019866 4.452500648 4.372227003 4.169460637 4.150183071 4.549424457 4.032104265 4.214544995 4.569496073 3.688317021 3.10834869 4.352049489 3.311666784 4.141733121 3.918299997 3.780964142 4.320744376 3.982892553 4.64091688 4.373228446 4.261552223 4.097791803 3.670795474 4.396242491 3.813919078 4.020934002 4.385199217 3.905886402 5.086390448 3.724151855 4.489522484 4.200350954 2.669142529 4.301504613 4.208046126 5.141530156 4.488399492 4.254552479 4.316057597 4.643682878 3.745287505 4.451565957 3.548559987 4.227813502 4.315464425 4.496455658 4.368432829 3.535231191 4.032376879 4.124530226 3.62282921 3.860836217 3.434918057 4.17323652 4.126421038 4.301570983 4.473973934 4.176522406 4.402001114 4.103008308 3.696582161 4.161921504 4.214459269 4.476052273 4.661613675 3.953317719 4.264990228 4.626789052 4.473180378 4.440875392 4.337777773 4.24962481 4.190775428 3.503913429 4.806539772 3.897503877 4.452618883 3.660979183 5.055403905 3.629918612 3.943102669 4.136504923 3.652830768 4.060649065 4.363713269 4.68421532 4.192297426 2.449092304 3.927857274 3.916519596 4.758298107 4.419456818 4.441205202 4.342806485 4.218735428 3.368612825 4.261675296 4.210204621 4.361808051 3.258098474 4.313564459 4.447919526 3.777895684 4.738342435 5.045063367 4.252196229 5.168784964 4.197642957 3.449174298 4.043354508 3.500282664 4.491693476 3.833926081 4.244741652 3.387502428 3.990363047 3.783901796 4.957046302 4.920768214 4.230361223 3.839495619 3.466690619 3.317370441 4.045105026 3.684199563 4.930841987 3.64351065 4.297384713 3.412949662 4.785542698 3.871249626 4.058759109 3.869914287 3.713925336 3.618887388 4.726480066 4.417195207 4.943446055 4.531173371 4.776084194 4.631228479 +Chenodeoxycholic acid isomer 3.507941373 3.925771282 4.765679443 4.058410296 4.379708577 4.120224127 3.713847835 4.360354173 4.70760252 4.371437718 4.27336953 2.635281076 4.415442258 3.746504059 3.802174877 2.543100077 2.050700108 1.969647326 2.99768978 4.977562388 4.212606734 3.592982452 4.016928271 4.625848014 4.322543156 5.047045003 4.280442043 2.08903272 4.259786714 4.520288061 3.698278591 2.673198735 4.633860086 3.361460273 4.176894861 4.599913917 4.999576149 2.260693586 4.516827233 4.256867249 4.629254177 3.626356199 4.165334488 3.933252123 4.401083492 4.583573701 2.709789331 1.868952991 4.949901481 3.822191682 4.324816063 4.022703291 3.439310479 4.634524877 4.216094988 4.231859147 4.66647178 4.400668609 4.513140044 4.31195068 4.779355657 3.459720144 4.237240773 3.643603003 4.759696528 4.941188179 4.433579349 4.351944897 4.315998037 4.326456911 4.308246047 4.637071202 4.69218283 4.152005115 4.614292535 4.285853895 4.825621342 3.711659733 4.299844425 4.855587231 4.547221837 3.372626063 4.412995466 3.548617223 2.927091707 3.505983327 4.364590849 4.370660733 3.163967297 4.869475254 4.022382898 4.020379844 2.078041361 4.181789065 4.469936972 4.859991764 4.217793675 3.898650489 2.263610617 4.409587896 4.578269647 4.633729693 4.1883254 1.87319865 4.598833968 3.929685241 4.348302926 4.605760213 4.484275799 2.296821172 4.638026402 3.109039778 3.651418988 3.391045109 4.527867005 4.386992653 2.730485859 4.470469116 3.054544728 4.254628892 2.385672231 4.13386674 2.294196072 4.865618394 4.931505145 3.891391195 4.235427371 5.321327365 4.692607582 3.929578822 3.747802977 2.189379061 4.798063828 3.611876977 4.38822091 3.470181968 4.288691587 4.435782236 4.61284713 4.631626184 4.341863664 4.014778868 3.793060081 2.497074223 4.072061495 4.044848126 3.974251727 1.925228474 5.146688842 3.522145223 3.49403144 4.399741293 4.070313424 4.201690374 4.409887745 4.306922201 3.714865732 2.254297159 3.944242262 2.946780196 4.471536176 4.182635817 3.974935826 4.461502819 4.116024184 4.53762716 3.897607316 4.082289295 2.42103671 3.771373669 4.008274394 4.137858878 2.673488569 3.497436046 4.874294085 4.095410577 3.108550628 4.939562014 3.331501086 4.355573003 2.845169295 4.57217538 4.226315292 +Cinnamoylglycine 3.981493072 3.38145318 3.773392727 4.213982094 2.636678103 4.071693675 4.468352167 4.021831096 4.335168276 3.84517088 4.169279126 4.142754737 4.185027854 4.138618689 4.402825257 4.186151459 4.411143508 5.036492317 4.79363079 4.24198403 4.19201687 4.657107109 4.224470598 2.765067579 4.185186251 3.919484074 3.829968254 3.139920497 4.463297228 4.203553625 4.358672239 4.358932389 4.050169088 4.088081038 4.340176117 3.848532646 4.243706092 4.502075283 4.82751082 3.864127489 4.13962031 4.386215348 4.125163204 4.217052345 3.557211325 4.576291837 4.157731234 2.862549424 4.411196276 4.286959515 4.613576375 4.339227979 4.047718752 4.562922143 4.442263047 4.341079923 3.982857994 3.95864023 4.236168705 4.152828278 4.412463732 4.554884423 4.179345569 4.681306358 4.377676348 4.581915279 4.247910547 4.49246686 4.725415319 4.436272183 4.572363255 4.352343799 4.654007275 4.372625847 4.272813843 4.349168566 4.105642463 4.494268106 4.324235934 4.011180314 3.87059632 4.45573114 4.148122207 4.446481852 4.012837449 4.22899166 4.293131461 4.759998226 4.829804313 3.499708508 3.82189672 4.289494729 4.371023423 4.417145135 4.22884605 4.467948532 4.357859381 4.700377286 4.661754126 4.644376205 4.691236629 4.498077924 3.867461756 4.558512415 4.51886409 4.619495032 4.75800958 4.434091071 4.571050785 4.318337104 3.947094154 3.790356278 4.457757157 4.680595743 4.337914689 4.071425405 4.205047438 4.323923309 4.639034907 4.086533827 2.796163078 4.278473939 4.290473545 4.035656923 4.191229494 4.290289633 4.105652555 2.480299912 4.024928907 1.909413041 4.546822246 4.179494901 5.052545963 4.104876995 4.672142103 4.203594057 4.712279263 4.289812165 4.65659158 4.084470544 4.30619547 4.697303691 4.234114557 3.550354929 4.513428133 3.592831102 4.346351218 4.229610174 4.738759379 4.549610311 4.084909049 4.380632237 3.499457598 4.603229288 4.592609183 4.456325277 4.271144143 3.979528235 4.275387059 2.877957352 4.500019419 4.365478971 4.180982159 4.038244505 3.817049857 4.085993875 3.966608401 3.51202226 4.357201323 4.62605352 4.093691984 2.448281586 4.485115802 4.284985775 3.924255083 4.016974099 4.137850385 4.336442386 4.017521614 3.574428929 4.718589197 4.607571666 2.800889703 +Citric acid 4.077504851 4.418116654 4.179829664 4.21891601 4.294478657 4.386380244 4.342538906 4.504382392 4.364181148 4.3856178 4.336328879 4.214319448 4.24458253 4.379453801 4.38638277 4.229816961 4.206949058 4.007234362 4.403198012 4.355490907 4.262640972 4.401817172 4.160245819 4.238622591 4.356172032 4.278483031 4.12214848 4.249421294 4.284359674 4.428659514 4.305277236 4.582959827 4.426733677 3.989141659 4.153612183 4.326324 4.146511647 3.978088144 4.395500705 4.214737065 4.235471966 4.241519986 4.129240014 4.30572703 4.091757132 4.33469633 4.390361887 4.273269122 4.342692235 4.435575373 4.391680949 4.441500893 3.987215326 4.504239497 4.358940611 4.18108943 4.216449036 4.29453336 4.590707359 4.285538777 4.58748265 4.240657966 4.471357432 4.092048223 4.44978379 4.256149942 4.325522673 4.426666232 4.398155956 4.216700449 4.312543612 4.352312693 4.522150899 4.632509263 4.497808243 4.264470612 4.101238515 4.803635835 4.445090222 4.507573742 4.203389879 4.244376899 4.329599669 4.54621657 4.194664384 4.229358811 4.198673485 4.478897492 4.41969875 4.162589668 4.504561406 4.535043525 4.468853839 4.297846154 4.480632033 4.386634218 4.375390641 4.298979556 4.16589978 4.606823971 4.458084438 4.433566005 4.610187829 4.449839371 4.295141259 4.268788468 4.382832467 4.367319096 4.402874569 4.495818283 4.16737518 4.134919705 4.416967256 4.449627471 4.410254586 4.250476699 4.397093385 4.190519451 4.149563828 4.390926383 4.567602117 4.110992218 4.568871005 4.326483664 4.448367131 4.342656856 4.220538881 4.49454957 4.396657436 4.390698413 4.231093988 4.658871242 4.559750522 4.273189673 4.289997294 4.50213807 4.327969509 4.531107448 4.57057127 4.487136846 4.551011936 4.398514341 4.310492397 4.775140976 4.500933506 4.464731142 4.79126336 4.277375223 4.766941203 4.434689116 4.355348465 4.069434997 4.477047291 4.416940492 4.47885937 4.540242678 4.470577255 4.354146772 4.25825461 4.657387746 4.524995904 4.425918684 4.423807591 4.220249441 4.2343667 4.146649834 4.339864635 4.240285139 4.239470935 4.498277137 4.301630414 4.211137484 4.139805927 4.205307114 4.410704386 4.117727412 4.25231278 4.317697631 4.270759172 4.333403329 4.516882782 4.61094387 4.403323075 +Dehydroepiandrosterone 3-glucuronide 4.276798769 3.781078879 4.039522782 3.960037071 4.178258436 4.018968215 3.934194965 4.623505669 4.199948542 3.692954799 3.964720652 4.493531089 4.103096244 4.141067604 4.534587558 4.305692531 4.356197071 4.54901558 4.114247605 3.961314589 3.824267353 4.386985949 3.767656908 4.145823475 2.352751589 4.275257903 4.376408765 4.466288075 4.444300977 4.082227213 3.426317904 3.263286164 4.223090427 3.266308551 4.551056899 4.41694955 4.578512888 3.913795947 3.896087732 2.701147755 4.060341488 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4.133924963 3.975114206 4.085273535 3.91948594 5.075094791 4.617504151 4.101968871 5.241395328 4.089361868 4.640535889 5.21518482 4.173129367 4.351925828 3.87254539 4.146135801 4.205913808 5.011946149 4.609900403 4.102699737 3.991920093 5.245301831 4.134617829 5.075064684 4.528611131 4.848768098 4.710690867 5.382441854 4.432107411 4.176137807 4.038783659 4.072610148 5.054446544 4.476023621 4.662139994 5.014253699 4.409877664 4.1779154 5.462612524 4.178397702 4.034830849 4.046387035 4.020659596 3.873157913 3.610232993 3.93682221 4.212162178 4.032269381 4.134989667 3.741292877 4.086220984 3.641054179 4.078297846 3.979560896 3.951426663 4.0507192 4.356254053 4.108875888 4.459749533 4.305009784 4.154146083 4.471819148 +Gentisic acid 4.300974169 4.584677426 4.764176038 4.06266317 4.431808402 4.238883353 3.866571129 4.217908822 4.388629571 4.663981312 4.266877372 4.291444878 0.925459206 4.584132488 4.356579628 4.152886084 3.777807654 4.462717416 4.187362508 4.379184867 3.994990552 4.489944186 4.177670591 3.197646075 4.143611401 3.998708926 3.488895287 4.49213756 4.291209398 4.310998967 3.958936408 4.037913033 4.701580941 4.380518732 4.355886643 3.570932345 4.595141442 4.186372302 4.673993801 3.240354603 4.22317143 4.34362375 4.06939992 4.537082183 4.039645221 4.34576338 4.055249872 4.140239099 4.601503269 4.373333044 4.336395925 4.395472016 4.083270269 4.881782054 4.617221475 4.310419799 3.693682469 3.971810821 4.528144875 4.654841123 3.768661192 4.786458501 4.521853109 5.025644074 3.982728888 4.848774131 4.419929142 4.195207149 3.71952507 4.694076213 4.252431764 4.098580155 4.457247277 4.271601463 4.129519744 4.02609141 4.734731284 4.686301384 4.478153894 4.398400702 4.324726125 4.104525334 4.22576513 3.419782328 3.78288979 4.23034049 4.199261975 4.225005783 4.698532517 3.428063992 4.188785882 4.35534811 4.201475341 4.529711902 4.681479154 3.263892525 3.886368369 4.11201537 4.178380299 4.436971903 4.02957784 4.773213652 1.366079912 4.477947005 4.030246108 4.148919747 4.162430993 4.511599374 4.916967387 4.294664201 3.992813001 4.053692075 4.928164052 3.862644014 4.162641544 4.662465559 3.779869486 3.886963784 4.183640336 4.350930643 4.240007248 4.011548539 4.574527801 4.415473142 0.878222932 4.305325216 4.526488439 4.260930169 4.342992414 4.46895081 4.893847683 4.419042911 4.277484652 4.3533748 4.595113826 4.43884883 4.237103947 4.714395742 4.393736504 4.536663736 4.055413049 4.274321753 3.943228905 3.738522556 4.025149465 4.179311502 3.926101948 3.936766844 4.675558878 4.356676059 3.842253879 3.964004114 3.86112861 4.058941978 3.860813279 4.142543209 4.165567663 3.698324423 3.98721059 4.297250947 4.079649787 4.138448054 4.547512441 4.036246312 4.349987054 4.236659067 4.280257663 4.266744636 4.379716616 4.532161215 4.077253524 3.841269212 4.696532349 4.528242826 4.410324016 4.402729127 4.101888156 4.488183103 4.018575723 4.366776262 4.513499356 4.807457299 3.686177008 +Glu-Val 3.70666622 4.310927172 4.289508698 4.376817954 4.72188894 4.392127881 4.049237595 4.639082002 3.821355703 4.266130415 4.284175627 4.378978069 3.906109263 4.152752192 4.350452304 4.362779118 4.416866844 4.527326869 4.135738598 4.238758535 4.059163904 4.270617853 4.013038556 4.101742789 3.924571246 4.220714116 4.744405675 4.115053019 4.417116589 4.381296648 4.039283935 3.820099447 4.405153911 4.044221147 4.017472529 4.608555228 4.447626989 3.74522803 4.315010353 3.920601108 4.564197092 4.019064285 4.090617721 4.529227654 3.985450945 3.837148292 4.054284957 4.515650688 4.295487951 3.897571748 4.568120016 4.202248138 4.493703478 4.002694787 4.397870233 4.276456292 4.464801323 4.48006596 4.284473803 4.452749729 4.583315737 4.176740017 4.436546934 4.043574325 4.48191981 4.518593587 4.582609617 4.550368273 4.194412184 4.430053168 4.332653306 4.516097638 4.122816826 4.418055309 4.311167887 4.527135021 4.193220117 4.325525823 4.431114072 4.412475696 3.961759124 4.472920562 4.491854826 4.353161204 4.230446609 4.461841701 4.240114051 4.261996417 4.229056336 4.509750988 4.594264015 4.265426127 4.158068857 4.367438388 4.479172751 4.624056505 4.2117965 4.062587596 4.479710338 4.327326786 4.204462767 4.438829314 4.363576514 4.287107355 4.494813529 4.32899983 4.615795946 4.378240925 4.464453227 4.317035795 4.20294491 4.275224415 4.379870567 4.350606526 4.384260999 4.290580334 4.087801267 4.383898237 4.268091741 4.44075611 4.358408187 4.295002064 4.315325088 4.458625434 3.958149971 4.63928543 4.264634104 4.527305062 4.323019435 3.869954663 4.216087189 4.561983858 4.258991725 4.630221462 4.283141961 4.360775599 4.30971222 4.117800265 4.327466748 4.554773463 4.363406949 4.062461163 4.427888115 4.487732816 4.259478468 4.351510889 4.559948566 4.207323508 4.396105927 4.269430146 4.537192424 4.575133862 4.53503675 4.208887536 4.060288407 4.242601782 4.216701385 4.423571944 4.045791977 4.149163676 4.435973623 4.243145897 4.487064413 4.557092107 4.444706032 4.492528407 4.446077652 4.609683839 4.418081995 4.203722142 4.372006572 4.403779348 4.40372037 4.10756845 4.560273507 4.467803675 4.46799011 4.300581145 4.497071019 4.029266802 4.094641593 4.384376434 4.555933527 +Gluconic acid and/or isomers 4.288424392 4.586464143 4.096406768 4.743170328 4.614798261 4.334139437 4.334812906 4.311405036 4.302074672 4.417309999 4.492846018 4.287708199 4.069351094 4.338178918 4.244554179 4.155565546 4.455517406 4.305656617 4.286882088 4.501016356 4.633382629 4.237331943 4.333312107 4.541545839 4.363970996 4.250851577 4.229871214 4.124341226 4.302626561 4.223284005 4.27663771 4.66965947 4.437051103 3.990947766 4.410325378 4.406677391 4.289133131 4.891101012 4.59474552 4.024250536 4.30814475 4.335607668 4.465820267 4.238130867 4.152474787 4.477980082 4.775393527 4.331275942 4.315858666 4.86116818 4.306486229 4.463550618 4.255787862 4.565648228 4.098849778 4.225365836 4.464309223 3.951214582 4.294821998 4.204050582 4.520976448 4.192166713 4.251692465 4.571597715 4.395211919 4.502530481 4.382810711 4.396060235 4.297746803 4.172879836 4.648445547 4.435480638 4.334860488 4.637108479 4.419658139 4.038422025 4.319330704 4.685101468 4.208779342 4.502420339 4.093845636 4.127934308 4.16859421 4.535808364 4.673648155 4.419672503 4.140732801 4.196191326 4.333772597 4.291233588 4.79131544 4.498230116 4.181557915 4.215922508 4.339138858 4.57319021 4.529636955 4.612799033 4.919131291 4.9284841 4.471982281 4.440686778 4.615649344 4.287490778 4.262995325 4.201766817 4.54356148 4.292915998 4.369026835 4.312853392 3.857356142 4.098567751 4.645152114 4.501253275 4.126585605 4.119398536 4.511175985 4.006067211 4.728682092 4.19126913 4.784383669 4.218583032 4.547149993 4.409090468 4.51924787 4.12824995 4.338278599 4.230104604 4.403666108 4.136804607 4.492035639 4.543837928 4.421245944 4.644026482 4.823819105 4.457334337 4.693968815 4.540632038 4.515255439 4.454671313 4.490168666 4.268034809 4.538180913 4.562580442 4.488559141 4.456053604 4.957910441 4.0825066 4.871432432 4.450047507 4.351347092 4.611879918 4.301500998 4.042500906 4.746972737 4.307252959 4.202920681 4.146884036 4.55515979 4.707612866 4.960789453 4.41567857 4.30492075 4.287666609 4.258084569 4.097221445 4.200243655 4.569986114 4.752594107 4.230731381 4.115842036 4.035500892 4.018950475 4.149248577 4.255083634 4.193371109 4.197902024 4.609683981 4.444646774 4.222413604 4.686411136 4.698504562 4.655849225 +Glucuronic acid and/or isomers 4.271366191 4.701159301 4.123024802 4.593438405 4.461186024 4.461209004 4.403805891 4.311554558 4.399577546 4.496805888 4.500638666 4.164579599 4.334987057 4.376192557 3.991583612 4.186607076 4.347665477 4.486804468 4.500537372 4.378087193 4.763216754 4.262786103 4.405584331 4.436115874 4.833583028 4.427332438 4.254928471 4.191148247 4.164003858 4.211414357 4.40029428 4.652006767 4.234581018 3.925505755 4.29158863 4.63972097 4.355845373 4.791065561 4.550170283 4.536819879 4.199876416 4.352640002 4.454134858 4.284097379 4.123958468 4.313868915 4.565713644 4.2227023 4.284026971 4.804028593 4.34685005 4.31365789 4.269580119 4.384673516 4.19370113 4.400954361 4.46946632 3.930447474 4.114132741 4.161409986 4.657764195 4.110944031 4.304024641 4.496537101 4.340157285 4.460184295 4.48676052 4.351511201 4.609899836 4.194347929 4.71445962 4.451351678 4.320990064 4.509829833 4.407099529 4.274713387 4.179513012 4.728828996 4.275315177 4.524858145 4.155684006 4.134553771 4.138420925 4.52706411 4.542523828 4.353587554 4.117694967 4.221735263 4.395375484 4.441417 4.757241675 4.557190558 4.336935492 4.313678423 4.165956075 4.438654172 4.317108606 4.643222381 4.823917089 4.757124104 4.526940555 4.293017068 4.634497537 4.304945987 4.128651393 4.236591095 4.62083142 4.253793055 4.260887261 4.463076034 3.947016873 4.252188133 4.601315978 4.309012716 4.218295889 4.104346454 4.651257929 4.102027888 4.576388588 4.296127887 4.925470856 4.236317019 4.473424798 4.420078908 4.581094731 4.126071767 4.465282709 4.370626161 4.4526407 4.409319087 4.353225366 4.578216176 4.780284989 4.689984852 4.724880212 4.400270774 4.637205492 4.533178539 4.637404525 4.365253024 4.289205138 4.772162488 4.718525802 4.572691117 4.615688571 4.483896448 5.031608579 4.205305746 5.033855141 4.49037167 4.140360089 4.396103662 4.110661472 4.206002781 4.684798049 4.464536729 4.339877584 4.109274715 4.508938492 4.848693614 5.033430477 4.367734941 4.334701612 4.248635497 4.240374668 4.032511335 4.236367275 4.649372693 4.771255786 4.283868821 4.06419123 4.137905682 4.170213881 4.250849781 4.19224627 4.149106184 4.20204857 4.833398932 4.340235864 4.415464831 4.563314371 4.694615119 4.555721553 +Glyceric acid 3.928441136 4.286770493 4.273123 4.606753207 4.64100415 4.429627888 4.612894346 4.610948045 4.202411791 4.221061658 3.878630073 4.428565809 4.445767061 4.515143855 4.210898193 4.166359906 4.575555081 4.580435326 4.297340458 4.197865321 4.334587751 4.17863049 4.178598739 4.100926903 4.345698323 4.084210798 4.267958737 4.1002765 4.204520988 4.199363764 4.499614778 4.386924668 4.700949574 4.279806529 4.27608955 3.6171838 4.389084605 4.936596686 4.839891844 4.257990692 4.347674977 3.954513416 4.156313677 4.302203696 3.851900697 4.32199623 4.610968647 4.072599081 4.297140004 4.337220064 4.295564024 4.14503705 4.557721906 4.297157481 4.535912267 4.513219312 4.073307459 4.309830895 4.261370736 4.169953605 4.325160686 4.125384861 4.492016277 4.182951346 4.27418143 4.455514949 4.252490733 4.135499815 4.959001676 4.208756998 4.255658201 4.510071226 4.351455709 4.353018111 4.300336458 4.286622889 4.315764156 4.70714448 4.178419881 4.58680404 4.155225378 4.221365498 4.28357326 4.220797452 4.492940184 4.283305837 4.214136554 4.40030801 3.878930795 3.917628299 4.051372805 4.693443443 4.082046293 4.443490865 4.500135979 4.344568955 4.440062967 4.704294898 4.704993631 4.709719753 4.038714981 4.490687448 4.87576752 4.094444621 4.202122109 4.076262016 4.40792521 4.193863259 4.526814771 4.432636968 4.06035193 4.242366649 4.300016563 4.513712914 4.349278523 4.251172035 4.152005968 4.093420178 4.28415043 4.472345674 4.432557868 4.210783209 4.343636549 4.280924321 4.446766508 4.358339775 4.073934813 4.554157338 4.339725371 4.310721585 4.21488806 4.900726429 4.730866086 4.366523492 4.543976549 4.46448814 4.371120421 4.512298743 4.234110766 4.641300242 4.357193334 4.314671053 4.542279793 4.831016079 4.370132937 4.361551769 4.749356447 4.228493064 4.514822819 4.646515789 4.778158946 4.370142115 4.308389396 4.458286906 4.740605349 4.274681914 4.6164659 4.456347692 4.322446637 4.255126871 5.247732175 5.144088293 4.644289353 4.324081338 4.017114805 4.166832239 4.409090138 4.105460028 4.168033923 4.255789191 4.44799317 4.128816434 4.226452017 4.031518286 4.13311698 4.044891998 4.146103434 3.781074624 4.391660363 4.034566721 4.341684644 4.515700719 4.236870172 +Glycocholic acid isomer 2 3.536032693 4.157624454 4.298946708 2.519657942 4.743202379 3.39570504 3.371440111 4.421920583 2.503637125 3.624656055 4.147178348 4.158125946 2.648425962 3.422973331 4.483293618 2.665736818 3.505113524 2.512092533 3.383278939 5.112191409 3.272766939 4.208323 2.575356958 4.115082081 3.217045903 4.702379575 4.561483821 3.471252879 4.577166533 4.186974325 2.474061884 4.112328406 3.587844246 3.826763987 4.900055495 4.585315345 3.966187289 3.56815921 4.2549843 2.710511973 4.549213369 2.246006939 4.084428672 4.464554527 3.730727402 4.15048329 3.659977118 4.593120958 4.410260041 4.042066293 4.564941294 4.248780654 5.039407221 4.396215615 4.220211336 5.106940358 4.188273973 4.753432265 4.719703688 4.549634781 4.655360686 3.886329136 4.365732779 3.918807491 4.818029932 4.939282744 4.201920401 4.089130179 2.844922931 4.433219112 4.525999827 4.725981348 4.001099757 4.623524075 4.208678699 3.940473596 4.967101792 4.200734883 4.209750137 4.908367108 3.872810389 2.577793143 4.33765289 4.404178344 2.543490516 4.141548374 3.508112087 4.12943616 3.660550284 4.220594551 3.687523719 2.767088158 2.443559356 4.510595559 4.484435491 4.633007682 4.233395418 3.393447626 3.433010365 2.605926666 4.858259157 4.643363581 3.075541631 3.834661675 4.803825432 3.236413412 3.85235151 4.605758379 4.548668362 2.761326164 4.103823816 2.186710204 3.346652109 4.262282784 4.383628735 4.154928305 3.173874266 4.465277975 3.700816243 4.12181461 4.589971494 4.310824712 2.847264644 4.372200803 4.666494075 4.479254269 4.441723528 4.306119965 4.413075493 3.674599668 4.501349894 3.974337969 4.536102309 4.374249149 4.402790156 4.102828814 4.641836485 4.931167503 2.540533851 4.016734529 3.882649308 4.611452286 2.917099233 3.018699354 3.862667826 4.569708658 4.195328578 6.025757653 4.717900745 4.109461592 4.262823299 3.959607876 4.473052464 4.108500163 4.242025512 3.949034217 4.2055663 4.035383383 4.068856044 3.819168201 3.361419303 3.006057786 4.160477165 4.629322278 3.931442908 4.583369317 2.52265633 3.864044121 2.979836788 4.045046817 4.267926146 4.048694802 3.926404985 3.843748764 4.59413546 4.698549998 2.714472817 4.412781845 5.234317683 4.536384237 4.202485253 4.682541821 4.487952687 +Glycocholic acid isomer 3 3.467331262 4.170019176 4.04584231 2.687939091 4.763984145 3.371073818 2.494700341 4.302818389 4.45399502 4.165655862 3.527396783 3.730585908 2.629218779 3.974577013 4.802508576 2.743153524 2.656180829 2.639756175 3.542011058 5.402272234 2.433761955 4.001526184 2.580462292 4.183075561 4.532942515 4.91137872 4.161312222 2.591561029 4.393354458 4.274987453 2.624819769 3.167670574 2.525878409 3.44211031 5.054551403 4.65929276 4.194470749 2.762163163 4.203149754 2.681079551 4.338768539 2.388412598 2.502714904 3.778795532 4.125938628 3.591436427 3.984097743 2.500698032 4.518881937 4.225983659 4.682757884 4.339686802 5.162326893 4.56970268 4.178683 4.353258076 4.492312217 4.49550535 4.829897118 4.121161592 4.959909396 3.67359465 4.326996595 2.466536354 4.471239798 4.762237981 4.006352223 4.059831908 2.891283149 3.855337397 4.403548201 4.596942517 3.847451042 4.599716326 4.11146372 2.995880319 4.914134649 3.623684349 4.054143915 5.154447667 4.209719859 3.197338344 4.342324125 3.64608438 2.673888777 4.184418421 3.49755383 4.102705898 2.847451728 4.069953636 3.151155642 2.897919474 3.535559038 4.476392851 4.506888278 4.640959992 3.695300023 2.634711625 2.705573898 3.892964816 4.868357281 4.741362155 3.804761636 4.090670268 4.849567967 2.684060467 3.98536555 4.767495699 4.624236904 2.739978116 4.235944884 2.323464628 2.334232998 3.679268851 4.505571868 3.799660576 3.173232091 4.392114814 3.46296181 3.474923848 4.550923638 4.610294603 2.946620374 4.148855703 4.267692032 4.509845676 4.237966062 4.153686941 4.634871583 3.476856256 4.31635168 4.048111723 4.626485841 3.582603081 4.234639337 4.001699954 4.989873042 4.858925268 2.633326774 4.320459742 4.623435508 4.78853966 3.994614008 3.813997328 3.850859237 4.628223874 2.919864842 3.365408732 4.596921597 4.022860408 4.653440735 3.325230069 4.42447248 4.328408788 4.32751312 4.30098646 4.001387705 2.465031453 4.178630302 3.025340403 3.391410045 4.116948408 4.131858156 3.741293737 4.22360699 4.418004585 2.516043568 2.581272632 2.964046324 4.151510187 4.024158064 3.343212416 2.479626288 3.055575302 4.49018465 4.406945093 2.687871809 3.945995402 5.960429978 4.445126639 4.082619463 4.560025299 4.427960683 +Heptylmalonic acid 4.299341699 4.587916986 4.245114639 4.101908743 4.270874337 4.417991574 4.389124895 4.433952209 4.023465338 3.178928661 4.334173906 4.085223134 4.12631072 3.976001645 4.317494727 4.260280913 4.353529838 4.372408327 4.387316136 4.096800815 4.348361642 4.575197828 4.279671433 4.302046194 3.968492364 4.259355149 4.488639946 4.210616387 4.553557477 4.267628155 4.258225225 4.165941408 4.138713958 4.128371814 4.386588411 4.128157269 4.204054638 4.070802904 4.189612456 3.871673193 2.810881009 3.917182417 4.225714769 4.12660887 4.122921351 4.217599113 4.038259209 4.316820062 3.92937153 4.34567719 4.200202588 4.21874852 4.383751316 4.320500946 4.384915425 4.266910187 4.243456253 4.268981923 4.154994917 4.367063825 4.579474298 4.15440187 4.282061347 4.393613461 4.094841008 4.694408792 4.482884297 4.354927869 4.145848602 4.379481338 4.43351869 4.084361267 4.382022154 4.523537809 4.330448318 4.014939866 4.280868336 4.447454727 4.520675798 4.763367 4.137858374 4.36968073 4.384717857 4.290442682 4.336049154 4.306504961 4.135101302 4.430871761 4.002378762 4.380132417 4.322680735 4.729687254 3.921150585 4.533774511 4.389253474 4.308995579 4.315712146 4.302363603 4.65561906 4.253077044 4.446069206 4.403475926 4.407114925 4.46916994 4.447080367 4.383714826 4.33772838 4.342121246 4.386683226 4.586079446 3.92659341 4.030748056 4.501346433 4.442128437 4.167966127 4.426717505 3.93526222 4.280209598 4.400839445 4.287299163 4.822050529 4.280223497 4.300257928 4.197441025 4.39458742 4.363714115 4.366069656 4.369664727 4.406489142 4.265505322 4.46858944 4.551488409 4.457948422 4.635960338 4.381154144 4.441256531 4.625869451 4.586694526 3.830120094 4.547904731 4.203003359 4.357710018 4.215141513 4.704270183 4.490997194 4.511836712 4.773444499 4.288127062 4.739196982 4.46211346 4.375795785 4.252357671 4.233088587 4.372344159 4.435643736 4.256285744 4.265061084 4.210479466 4.536633127 4.537628515 4.676421216 4.370838851 4.54567416 4.247712169 4.655694544 4.446052547 4.538551442 4.673979925 4.886256786 4.31906369 4.307278845 4.344951304 4.306520411 4.033535609 4.392998165 4.313706179 4.46248253 4.464805334 4.315697852 4.568915849 4.203649774 4.68775279 4.641594557 +Hexanoylglycine 3.700494627 4.288871652 4.154404935 4.076289465 4.575927515 3.904992197 3.877884894 4.230920953 3.912197505 4.273305742 4.04434945 2.993146422 3.84732681 3.773504324 4.685415827 4.26524319 4.055709818 3.874207291 4.721702794 4.721865525 4.074654967 5.165928117 4.217471496 4.759010737 3.440134915 4.036433773 4.111448656 3.696996627 3.828093211 3.969416085 3.371515451 3.893078862 3.924494652 3.744384645 4.299485384 3.825071824 4.292822345 3.472324466 4.060129116 4.02139235 3.602056594 4.019331842 4.452872236 4.058684176 3.704841558 4.113694448 4.243168488 4.291987266 4.093927531 4.42962114 4.231859965 4.41308139 4.127127886 4.590475637 4.164126598 4.239903169 4.263443759 4.095233506 3.948729151 3.630245817 4.390515629 4.531417942 4.127467131 4.382605722 3.641129253 4.667126208 4.499317776 4.100654988 4.331412623 3.825943385 5.050810051 4.424137617 5.023901082 4.627349096 4.425803649 3.953190556 3.800013717 3.387310875 3.98224588 4.160874031 4.025227766 4.240543744 4.413778962 4.427210559 4.499488755 4.400583094 3.654638749 4.671665856 4.149785773 4.056785881 3.854814709 3.874020972 4.126766339 4.731710777 4.264126464 4.485543686 4.086891547 4.596189218 4.379696931 4.558138326 4.535314492 4.394477612 3.946615262 4.464555803 4.203129498 4.609836496 4.584734376 4.379476498 4.115377816 4.173452852 3.860464301 3.853873629 4.106562063 4.768727148 4.219198021 4.032664636 4.162961393 4.356278414 4.86248789 4.269870265 4.621240262 4.246288764 4.130236692 4.195049429 4.628061846 4.041258601 4.430404415 4.198708588 4.415141749 3.762758065 4.677546029 4.298691096 4.523061592 3.975102972 4.418691095 3.929631039 4.257038095 4.594092916 4.579044601 4.07388784 3.942673155 4.192940523 3.838638669 3.985651255 4.281830481 4.534500588 4.518562277 4.567908445 4.100328869 4.176395675 4.336645865 4.746218793 4.271558047 4.314564898 4.132986243 4.296508856 3.896188465 4.403554337 3.776969919 4.072859857 3.943616844 3.915657387 4.110123161 4.993007277 3.939471184 3.850110737 3.984209632 3.819836878 4.120613502 4.762192373 3.85077852 3.743866422 4.082495999 4.169428674 4.247367805 3.701030497 3.782027769 4.363680085 4.333121886 4.719125891 4.829008954 4.236023979 4.450432172 +Hippuric acid 4.281181406 4.274764926 4.030600936 4.4377587 4.105510329 4.297233813 4.362889394 4.210852492 4.324765336 4.328093819 4.358286798 4.242481939 4.235294745 4.374712297 4.39645747 4.205689469 4.344658945 4.229599057 4.440386625 4.41045519 4.328135438 4.28950172 4.389438315 3.618722405 4.546502642 4.27928942 4.260910723 4.270060243 4.298188292 4.138378854 4.365884829 4.348309997 4.187430215 4.210255226 4.301518791 3.994188744 4.472814133 4.556826429 4.662422262 3.890562992 4.301730957 4.057448074 4.21002059 4.355647617 4.045400853 4.329895602 4.322173362 3.834974431 4.45184378 4.606589789 4.388172638 4.151875298 3.999333439 4.304840899 4.216879626 4.40497743 4.224938416 4.087002099 4.211363835 4.237846424 4.503335486 4.268106624 4.733404738 4.356578299 4.540218616 4.193280808 4.319896168 4.48671195 4.482043682 4.178296434 4.660852766 4.20366686 4.310835914 4.286814768 4.10728861 4.291238889 4.380042706 4.922998331 4.478193264 4.270458553 4.319780156 4.392282318 4.226292111 4.408696132 4.331386823 4.148944199 4.274367842 4.617327952 4.552965506 3.893501845 4.614562993 4.884670776 4.407130077 4.220684568 4.228891984 4.327189976 4.36006739 4.409281652 4.484422172 4.69733527 4.539179502 4.475007184 4.315367934 4.374963685 4.371871127 4.287049949 4.589736242 4.489876183 4.448628035 4.640588131 4.188972462 3.996302392 4.790488834 4.276373806 4.435834282 4.23276951 4.685424215 4.106025464 4.25233276 4.159998736 4.101688019 4.242501128 4.559037747 4.007443418 4.256428672 4.281113631 4.095520474 3.924342946 4.128061232 3.889590709 4.151648869 4.285397077 4.728645432 4.741148141 4.585295007 4.533389542 4.382599634 4.363833136 4.812642141 4.593856163 4.846698618 4.302381024 4.520806167 4.373805782 4.402355933 4.170850464 4.698599386 4.08915133 4.946422722 4.427300849 3.962706786 4.260480364 3.748521079 4.453949385 4.578057907 4.569995861 4.291736306 3.826629402 4.499493406 4.605220817 4.836919162 4.535375651 4.13720766 4.048475513 4.258218387 4.113680538 3.943688485 4.514435711 4.640780843 4.143918073 4.072874384 4.35791414 4.256345532 4.148999488 4.134123407 4.194779022 4.254028219 4.539702312 4.099636862 4.351963388 4.456370849 4.751454705 3.896687817 +Hydroxybenzyl alcohol isomer 4.238095945 3.602193865 3.948782363 3.368220034 4.324214366 4.043064848 3.778587616 4.278639704 4.578267158 3.88599815 3.910158559 4.149224738 3.83544383 3.636450775 3.920965394 4.055184269 3.967744016 3.95438243 3.840417028 4.615547066 4.075727845 4.111320633 4.011566708 3.826437949 4.242439967 4.385580069 3.647015945 3.903041839 4.416234287 4.206459426 3.981062813 4.34793272 4.136204117 4.054272057 4.26208997 2.618565082 4.154186878 3.785708712 4.46076539 3.996754115 4.468887035 3.667304739 3.672568761 3.769788931 3.57958633 4.490505476 3.817725974 3.920914438 4.990518828 3.805283938 4.265493802 4.196331358 3.884832901 4.333636998 4.14591893 4.418813752 4.155670063 3.924153826 4.814997891 4.535243211 4.231423076 3.78947273 4.723121412 3.976255353 4.333769207 4.059959077 4.289629231 3.910171146 4.156976673 4.01458566 4.269220734 4.31459281 4.114280729 4.432281478 4.64705089 4.404234273 4.603482331 4.267855985 3.977068906 3.933572706 4.214823939 3.881594303 3.653798241 4.32665794 3.750840076 4.325983718 4.912840068 4.542411988 4.613574103 4.195678046 3.945161317 3.721114131 3.966845221 3.872586236 4.219960639 4.496731561 3.898041059 4.882479632 4.42627767 4.328235308 4.294927583 4.630495646 4.25622935 4.133590699 4.162605733 4.372019817 4.287660371 4.479711336 4.174157489 4.120745738 3.82068464 4.245268805 4.070527458 4.036357352 4.638982812 4.074242087 3.818249513 3.599702831 3.971269738 3.46108935 4.036540915 4.516148364 4.612132391 4.468767731 4.303020879 4.115533454 4.650413816 4.19214737 4.218245071 4.063104951 4.393212353 4.406739821 4.371388454 3.847027409 4.659754156 4.20053985 4.297973276 4.40761158 5.525149578 4.182043465 4.322445192 4.099210001 4.268751616 4.443693583 4.184085991 4.233128083 4.619077472 4.450312072 4.49148768 4.765013638 4.18336194 4.311638131 4.034342256 4.141411593 4.197153012 4.166333722 4.374668288 3.901828407 3.642516999 4.252584517 4.457777181 3.623378123 4.245376308 3.907968699 3.73256083 3.990035382 4.13804275 4.039730651 4.070395479 4.458161978 4.007137476 3.868736136 3.870190818 4.187933308 4.223019968 3.973337482 4.373276529 4.17072504 3.988192913 4.114129541 4.236625508 4.189598627 4.550228372 +Hydroxyphenyllactic acid 3.959217417 4.7746982 3.457264319 3.805230444 4.567749234 4.413443475 4.398338756 3.899031787 4.182781481 4.052861502 3.701510177 3.727090801 3.832110389 3.945884164 4.001123201 3.93428456 4.061211166 4.452515919 4.651141269 4.221234657 4.551629486 4.014022002 4.347069881 4.607224561 4.140099182 4.623355189 4.229334657 4.610683883 4.300694283 4.257820381 4.196057652 4.033600172 4.190181129 4.363748239 4.36225888 4.529039362 4.58501606 4.721550016 4.48959368 4.031103382 3.887439925 3.421020593 4.209418663 4.399725994 4.344333961 4.233509276 4.196792095 4.46755515 4.057574804 4.237395496 4.512004238 3.728033819 3.203497905 4.328205079 3.501965065 4.175298261 3.96565232 3.880560295 4.33875911 4.003871643 4.612304589 4.336677673 4.282635551 4.047371866 3.778759797 4.369080432 3.951525215 4.112165721 4.409239866 4.004693373 4.986103581 3.88109775 4.408585254 4.225526661 3.201573806 4.27269161 4.190592708 5.077770746 4.44546873 4.287048036 4.288975789 4.541632632 3.806530397 4.403872445 3.718781541 4.298385818 4.279111453 4.435975955 4.342274794 3.669728066 4.055568739 4.270918034 3.77441146 3.899089252 3.607303096 4.20983163 4.151141669 4.290911369 4.457272827 4.208096346 4.338810266 4.145108336 3.792040108 4.198380221 4.170382368 4.466278666 4.586087143 4.012170362 4.277405452 4.562791765 4.407174915 4.395096692 4.316153913 4.261480471 4.14413833 3.634536583 4.757604108 4.003506306 4.410089439 3.781970132 4.968567493 3.797772595 4.079334447 4.09508471 3.745488717 4.053733869 4.335520026 4.609481364 4.155458247 3.339208362 3.996329249 3.983570608 4.74241778 4.360508239 4.407460709 4.266838128 4.281466815 3.462959414 4.29828428 4.223274125 4.378904878 3.402341252 4.387389769 4.499347989 3.862868802 4.648858889 4.977407635 4.258109138 5.093650954 4.190659695 3.598162996 4.093556916 3.690273805 4.444775963 4.035539612 4.211078784 3.60366961 4.031757488 3.953881579 4.932062447 4.902649063 4.325015164 3.961916218 3.655265521 3.477494018 4.067113425 3.748321748 4.847839447 3.844473841 4.281623768 3.542234664 4.720023914 3.979118095 4.135740449 3.923872798 3.877114564 3.662919671 4.687393606 4.39528041 4.843950551 4.546663495 4.766393928 4.61182424 +Hydroxysuberic acid isomer 1 4.144705403 3.914817917 4.118942163 4.016531806 4.513976916 4.522243053 4.285403698 4.342154264 3.924279126 4.366647384 4.469864155 4.976970144 4.162378033 4.049386125 4.240019565 4.334291758 4.542278478 4.389010605 4.138563572 4.438416093 4.498221059 4.303678684 4.221448876 3.988971473 4.435946462 4.241119434 4.262258144 4.79386579 4.488099749 3.945453277 4.393734888 4.397420668 4.301083657 4.380994205 4.127391755 4.204329514 4.254143488 4.44695043 4.522612738 4.381412852 4.299224006 3.990272339 4.394347075 4.040006973 4.567255087 4.435613289 4.400651854 4.212317152 4.542814939 4.375791888 4.329849213 4.359914932 4.458373621 4.543850609 4.11412778 4.447103472 4.20010677 4.538600054 4.228280646 4.325472577 4.252069179 4.220340693 4.351665407 4.3391945 4.023619504 4.489888042 4.523369458 4.20941117 4.194560521 4.249973491 4.361839662 4.005542959 4.648201559 4.56740739 4.081715484 3.848746942 4.26332104 4.124255829 4.460454156 4.827310291 3.995318425 4.229915118 4.291741862 4.610505536 4.647926358 4.868524459 4.306128222 4.257802822 4.21039602 4.58510712 4.60761948 4.639673641 4.077559092 4.409509612 4.711504573 4.776768461 4.126365396 4.93785731 4.456377159 4.556379124 4.541253146 4.192737214 4.559415523 4.296264528 4.140275927 4.299546615 4.115155954 4.381814031 4.24598474 4.379393303 4.347555355 4.085712798 4.860704482 4.45000418 4.254892161 5.085366473 4.269422264 4.103345178 4.335497007 4.616897702 4.650494624 4.36560137 4.357906847 4.19802683 4.246297818 4.304997199 4.580731277 4.383417485 4.153042026 4.193249037 4.532266672 4.210513682 3.877898772 4.41164339 4.553296486 4.392118999 4.255983333 4.245322848 4.375085662 3.501977743 4.11019149 3.071583994 3.923260626 4.251076891 4.470506744 4.150614595 4.652168676 4.312681933 4.581145079 4.319989308 4.123947159 4.698161147 4.258927502 3.898712888 4.282024265 4.150906295 3.804466045 4.475388248 4.275965071 4.427164904 4.597372388 4.447296374 4.269894533 4.885277779 4.668776693 4.038633134 4.296337821 4.311152862 4.769922833 4.330749606 4.32679194 4.05391565 4.559818415 4.063704921 4.851577771 4.229145143 4.338693741 4.20890346 4.325720566 4.55024814 4.458826922 4.683903096 5.206982705 +Hydroxysuberic acid isomer 2 4.295284686 4.351691984 4.050347912 4.476785326 4.474938192 4.145573966 4.098720809 4.632852997 4.448490639 4.39266973 4.312070036 4.109924286 4.219913588 4.19746051 4.592835007 4.327363558 4.446781103 4.636442485 4.355988418 4.409273441 4.483293525 4.489180971 4.196126612 4.267684629 4.141754605 4.130937904 4.209138076 3.754969139 3.764841597 4.207547204 4.096144918 4.259630436 4.124115295 3.927281919 4.183801393 3.832349421 4.299320282 3.783795559 4.2381878 3.96431657 3.111441418 4.162554788 4.260495207 3.82777952 4.173838719 4.212833395 4.274637707 4.48498412 4.508967048 4.528003039 4.251809614 4.616091079 4.283540389 4.189354995 4.476456189 3.082213857 4.221298851 4.294973349 3.226830641 4.158236387 3.568805272 4.326496164 4.241551292 4.572082909 3.973012405 4.594610387 4.543973286 4.112547206 4.019009756 4.150066567 4.40633231 4.628981905 4.693255718 4.92929413 4.296871725 4.101882673 3.812234114 4.507406599 4.338383646 4.823838229 3.478325135 4.083768262 4.449974878 4.437978499 4.963801205 3.795648629 4.06659559 4.327182723 4.071588258 4.532926992 4.645986412 4.465882332 4.163032797 4.536827574 4.753183221 4.986176411 4.415358637 4.520882778 4.464419965 4.560460365 4.467591553 4.226198194 4.470720527 4.492288795 4.126402668 3.183760163 4.4327761 4.103448591 4.326567569 4.218262475 3.959957684 4.027573089 4.309092244 4.813540287 4.148156954 4.395528973 3.701406888 4.394462608 4.841337727 4.788748719 4.317592094 4.31997786 4.414210832 4.614521049 4.819447462 4.444999096 4.569037934 3.928345027 4.471443693 3.788532868 4.413122574 4.50437917 3.681419431 4.218097729 4.163469208 4.123699519 3.992317776 4.669446561 4.223482269 3.988116441 4.136975939 3.637542861 4.089309199 4.453895655 4.100302891 3.990302589 4.709592004 4.367374161 4.568026774 4.206736023 4.44539644 4.899803439 4.437073919 3.986544636 4.334172635 4.382537367 4.253406907 3.942775454 3.870360096 4.428713838 4.568407465 4.289774046 4.107396519 5.493512973 4.558551711 4.230008977 4.175076848 3.683935878 4.419333208 4.775206575 4.084944527 3.944814642 4.579656668 3.637578915 4.442723844 3.962425615 4.349661246 4.164361872 4.476814169 4.510899972 4.21281001 4.499599349 4.112267314 +Isovalerylalanine isomer 3.878689037 4.16756426 4.427536001 4.377871091 4.700257705 4.067620181 3.918469764 4.481128255 3.978227936 3.96921542 4.435000147 3.782618485 4.109885125 4.126640846 4.362388596 4.128542209 4.52046266 4.816274879 4.881582233 4.473484203 4.090203183 4.641664294 4.810348877 4.41061049 3.891813535 4.337487178 4.310444815 4.259243129 3.944113094 4.018618094 3.404236722 3.90479245 4.045973611 3.56345757 4.236182952 4.071445735 4.318295694 4.231806988 4.218238304 4.214393128 3.727828555 4.167320546 4.639434867 3.591083431 3.972759138 4.166871169 4.690375615 4.499454388 4.281409674 4.685818606 4.361562863 4.527869568 4.152581637 4.372755586 3.551508291 4.312019652 4.316304678 4.419733914 4.492847638 4.266300419 4.401639232 4.317832308 4.026809684 4.23402821 3.784390171 4.673714247 4.437149191 4.129383771 4.713260681 4.397070904 5.131916989 4.679517583 4.822632615 4.466989858 4.633423069 3.839710918 4.537968182 3.926495195 4.357528973 4.377687298 3.8955673 4.370500777 4.632216417 4.077669937 4.616216404 4.432957188 3.762776451 4.454513418 4.556774702 4.336794407 4.207343361 4.116813201 4.176629032 4.884450435 4.20362285 4.788865118 4.167782638 4.29098975 4.472214003 4.478494063 4.471465365 4.019199996 4.588555574 4.395139782 4.373719515 4.081414196 4.375292119 4.321794718 4.348816347 4.285083705 4.223500809 4.305783072 4.563254019 4.88167997 4.321640016 4.234083258 4.230461357 4.469616379 4.794666699 4.460056758 4.465879402 4.419359982 4.353482286 4.34405663 3.800365997 4.573624383 4.652764242 4.434016511 4.49687697 3.994820609 4.704091606 4.195382477 4.639577304 4.271099459 4.583881075 4.361528803 4.441861357 4.397484496 4.518016536 4.237630274 3.980313926 4.594907223 4.19330765 4.055409745 4.289049743 4.678795643 4.523970774 4.208343635 4.459245714 4.449298544 5.144795656 4.34052993 4.460696348 4.241310551 4.405114757 4.417538654 4.463953025 4.746246313 4.11508846 4.382436302 4.321566288 4.496524497 4.178017519 4.803421276 4.357605656 4.173412057 3.929985731 4.088210528 4.226973681 4.614434609 4.226166966 4.020699915 4.269074644 4.233774078 4.467716308 4.086683923 3.984197959 4.32306533 4.036782513 4.549852667 5.34643563 4.749275476 4.725939133 +Ketoleucine 3.522784347 3.861881879 3.839057211 4.034677513 4.078886294 4.030811582 4.047805343 4.267998269 3.488479776 4.198069245 4.287264164 3.867967803 3.78285437 3.769634989 4.08887777 4.081537558 4.072513328 4.211880238 4.192746221 4.012416258 3.828692611 4.283847967 3.956520568 4.140424789 2.548341533 3.677585778 4.016670561 3.859831811 4.054434653 4.078033425 3.33608653 4.030430718 4.26964476 3.574594872 3.723144681 3.927695346 4.033660079 4.848883476 3.986944424 3.869654828 4.071363089 3.686068881 3.722594215 4.241460206 3.983362031 4.103256198 3.962928877 4.002679412 3.928708528 3.727543757 4.161231289 3.850190683 4.076822892 4.125873751 4.009543486 4.404597653 3.782862247 4.137503439 4.191406829 4.038506124 4.280495031 3.92966527 4.308019074 3.991823475 4.042428767 4.32753648 4.312975222 4.196583879 3.109829369 4.061428593 4.434328082 4.131824514 4.149933612 4.214480758 4.143904923 4.328402299 3.848935685 4.202825966 4.142391882 4.099579193 3.800830423 4.132821028 4.346008737 4.273154183 3.94789911 3.840887364 4.046866079 4.078569262 3.797634114 3.74102081 3.907901771 3.874289074 3.8549114 4.394699294 4.205591647 4.397073008 3.980323736 4.255340674 4.157183798 3.969991865 3.895664057 4.019581357 3.781553662 4.141971638 4.161000393 4.015411208 4.174416917 4.117735162 4.024833767 4.330538932 3.677130298 3.931391903 4.037318632 4.340830262 4.17221139 4.229656501 3.825924121 4.116695336 4.224813331 4.359040111 4.441488821 4.176207922 4.180839153 4.163833053 3.783676104 4.051837343 4.163831372 4.232623442 3.951647984 3.823312455 3.90111808 4.360216588 2.825294783 3.993464974 4.014417647 3.796855617 3.878765158 4.285205734 4.432123072 4.27614633 4.047265163 4.074745275 2.656454573 4.062305632 3.969759039 3.915112441 4.373375984 3.894389178 3.82154154 4.021733309 4.24408178 4.230270809 4.242521915 3.855018018 3.687941012 4.026763749 3.402025444 4.26360185 3.742488112 3.695978359 3.955536894 4.065041232 4.363756019 4.423605944 3.932973369 4.036659156 4.170043103 4.350912725 4.181166703 4.107573913 4.023646868 4.024618124 3.763540042 4.043427351 4.105615525 4.170680368 4.063520881 4.254683362 4.095361521 4.277928071 3.934981306 4.175478962 4.279006167 +Kynurenic acid 4.012746846 4.068846823 4.157414109 4.392389285 4.296854466 4.323642399 4.009272014 4.356818646 4.165834003 4.267298105 4.310529944 4.320476893 3.85006516 3.923432135 4.214422553 4.194590435 4.29827385 3.975408912 4.337554616 4.620768444 4.006888376 4.365831502 4.225926144 4.200446498 4.165236614 4.17939256 4.43247861 4.250972899 4.207895392 4.365396272 4.004943296 4.019720554 4.338927848 4.066294256 4.184172434 4.473982589 4.342110428 3.955581336 4.368409456 3.707358673 4.339726106 3.805894104 4.012599519 4.499136642 4.224863557 4.518864797 4.38218759 4.501899178 4.266805453 4.266631517 4.20001263 4.500444974 4.467431479 4.542554229 4.487592936 4.178487768 4.561981052 4.606450682 4.464989185 4.370280326 4.482833108 4.382266528 4.60654788 4.319147992 4.555443957 4.357598603 4.370369715 4.560383017 4.355562661 4.518402238 4.711883692 4.480253985 4.290939738 4.452693541 4.33632833 4.238131962 4.318978974 4.276225895 4.490078325 4.645889584 4.325358847 4.324896712 4.231757094 4.395193694 4.45695523 4.495560015 4.326055054 4.265329147 4.414563529 4.56266629 4.545475042 4.211828103 4.101718912 4.406310158 4.526483979 4.389907921 4.476973142 4.1007761 4.387168198 4.518491862 3.754846699 4.277818885 4.481097013 4.508962138 4.509906087 4.249842508 4.425014797 4.541190687 4.455510256 4.284838833 4.387862771 4.339622497 4.587972896 4.312493323 4.388433245 4.286201435 4.183398571 4.0885388 4.309211971 4.522513396 4.632258698 4.556519737 4.557255169 4.462341634 4.466743845 4.320219231 4.158507972 4.300642033 4.259888758 4.278507407 4.415327463 4.293274652 4.130579286 4.196905792 4.330109704 4.452502716 4.336547773 4.245626546 4.312584098 4.350863739 4.461459261 4.414344106 4.19251707 4.388388283 4.394166651 4.510295716 4.315295108 4.289984324 4.076098511 4.465190634 4.369087174 4.245381467 4.548631446 4.310796991 4.44414451 4.398650198 4.24288096 4.273955765 4.147731717 4.40529666 4.575394126 4.358005163 4.259410909 4.506484067 4.589253049 4.418940899 4.441226365 4.508359998 4.746235747 4.348513987 4.450485403 4.401273081 4.294544192 4.283250196 4.5716631 4.43153063 4.376272612 4.649479841 4.405740316 4.449623462 4.514316281 4.60396967 4.77474238 +Malic acid 3.534346694 4.069773502 3.696515321 3.940602141 4.231243326 4.333562176 4.045153992 4.351572535 4.033538577 3.922149758 3.849889509 3.82418732 4.216862635 4.031303531 4.304139105 4.112283888 4.148779453 4.387124547 4.391885361 4.451635231 3.758607255 4.721897754 4.134592645 4.041013346 3.735701363 4.213910943 4.009656649 4.096172997 3.981104145 4.442230802 4.012148409 4.714358297 4.399314509 4.217354049 4.334283539 4.340643559 4.062583465 5.248973304 4.236662417 4.199027152 4.348838924 4.227580863 4.048961551 4.090259874 3.824394868 4.393993641 4.710046124 4.153728801 4.437642241 4.198497145 4.436627595 4.224963236 4.131054884 4.677443003 3.821974598 4.325980803 4.157634189 3.981192157 4.920439995 4.105911481 4.181916656 4.164518002 4.143098072 4.279938887 4.346193198 4.494014743 4.349907462 4.265497545 4.295940411 4.119770543 4.418601906 4.263745478 4.570167407 4.382433981 4.242360277 4.588931429 3.820814986 4.615069218 4.291498892 4.241951781 4.081699621 4.302081388 4.298469352 4.371684968 4.317989728 4.319700061 4.064998129 4.284985339 4.069202503 4.070471731 4.439533243 4.063111248 4.40361471 4.287737293 4.370174494 4.594838809 4.301985675 4.092141633 4.238567472 4.381218742 4.428831304 4.718649562 3.921851947 4.153190532 4.295582766 4.388161779 4.237407758 4.121574866 4.13695682 4.583274969 3.902804436 4.040225373 4.449904757 4.231122826 4.384148862 4.113776577 4.48836889 4.027391622 4.358388483 4.220419514 4.424974852 4.042840872 4.179133904 4.27531713 4.415507072 3.98686536 4.54838617 4.436866668 4.530013431 4.111850208 4.327279047 4.2951689 4.787562248 4.239612869 4.315758663 4.483307357 4.223291241 4.270803326 4.770570817 4.564503438 4.498604428 4.497371502 3.921826267 4.559860413 4.322029162 4.841735908 4.667929184 4.449208275 4.515982374 4.53654634 4.846208136 4.090322109 4.324348253 4.247444891 4.10181752 4.16544904 4.321785884 4.353328685 4.300085179 3.985387538 4.590096164 4.804992446 4.537420474 4.323326933 4.095893014 4.301015021 4.472980245 4.333634287 4.307040977 4.506594072 4.059781111 4.412783129 3.871285467 3.986032319 4.390161979 4.288514173 3.972771953 4.370143259 4.14623146 4.727567341 4.587614075 4.641852928 4.446096988 +Methoxysalicylic acid isomer 4.060952031 4.112546615 4.288847415 4.458436925 4.189122646 4.562834529 4.009719041 3.906832407 4.694805934 4.970444034 4.676988099 4.389579971 3.854946976 4.400599379 4.18617087 4.422786278 3.323350499 2.987293978 4.442835162 4.308571536 4.20391787 4.442077419 4.020279518 3.622024678 4.374117434 4.279265901 3.085641914 3.804577605 3.865870399 4.903225484 4.538105397 3.805652796 4.821084254 3.992747496 4.383416047 3.377111562 4.261983508 2.109093389 4.905334457 3.794701257 3.66638302 3.730425618 3.268374328 4.531302899 3.546849666 4.800743674 4.349585482 3.894923492 4.226748027 4.049590291 4.216032486 4.136902885 5.237012867 4.646455525 4.219377682 4.662697504 3.304849447 4.287288957 4.393472749 3.808821818 4.189535303 4.383886089 5.243215 4.432488403 4.770558267 2.681691398 4.286847582 4.526059106 4.662944258 3.957341615 4.474705848 4.097400103 4.981472367 4.371442564 4.297737503 4.566869793 4.080729427 4.608125487 4.281645984 4.564848738 4.707533691 4.20219478 4.304771893 4.320174224 4.173095989 4.093827659 4.247995928 4.334833513 5.02655211 4.048762631 3.823431485 4.366620072 4.347998872 4.627333312 4.64204667 4.670646439 3.114853134 4.433799287 3.80001037 4.548736628 3.174555812 4.761015589 4.436204017 4.49301415 4.565814769 4.531469651 4.391461859 4.564735391 4.672334609 4.460783385 4.528518534 4.866579673 4.899487239 4.414628357 4.718513337 4.277097588 3.999656135 3.954340987 3.999573303 4.221231333 4.316516412 3.656058164 4.473970933 5.492421166 4.404297627 4.30281766 3.761315628 4.174811983 3.621221229 4.923717544 4.449136821 4.64825022 3.636778958 3.999423675 3.783456584 3.906170957 4.651629702 3.832297308 3.901628925 3.949164973 4.601518728 3.828048787 4.817574135 4.356593453 4.544337266 4.449714562 4.566747142 4.568582937 4.796861927 4.433345479 3.451249932 4.27941558 4.54799299 3.828523468 4.708330493 4.452925761 4.481455314 3.314501715 3.92883579 4.968472751 4.377501869 4.262256203 4.078000218 3.926755553 4.63068174 3.950124247 3.910855988 3.993505637 4.597300917 4.240450343 4.391160926 4.199543663 4.111434583 3.967947811 3.823797376 4.42346304 4.388570988 3.719727183 4.128946671 4.347302549 4.142374765 4.287596947 4.176100819 +Methyl (hydroxymethyl)pyrrolidine-carboxylate/Methyl (hydroxy)piperidine-carboxylate 3.899312973 4.233934536 4.520556275 4.35559171 4.407202469 4.232537051 4.249504177 4.397296209 3.773416636 4.34729037 5.186590378 4.535448387 3.211032645 4.135758092 4.475619099 4.428625338 4.813159862 4.70886243 4.375575493 4.31094144 4.491268384 3.927232963 4.540481337 4.308581507 3.302248204 4.151872243 4.493944894 4.234071347 4.186476372 4.705388181 3.607576207 4.41104398 4.353059633 4.027610505 4.19823232 4.448144808 4.886207118 3.860022872 3.969514647 4.269530066 4.373774713 3.186123341 4.876890745 4.629110049 4.240819844 4.412809091 3.967919212 4.54826158 4.205132004 4.148091174 4.799881689 4.121668988 4.084524739 4.800355421 4.127774598 4.172305401 4.699537804 4.739071358 4.51134703 4.243963408 4.198252568 4.568404225 4.929490316 3.907736159 4.479382947 4.452945705 4.192916401 4.360984508 4.031983903 4.244858201 4.848808398 4.38477094 4.855925862 4.832920554 3.904552233 4.405422794 4.474946597 4.48468437 5.025890602 4.118918645 4.148664136 4.387835901 3.941271725 4.552441989 4.004115908 4.690835504 4.111860807 3.939747133 4.122197203 4.002491439 4.423396385 5.116725057 2.989258929 5.06079674 5.012677826 4.928610084 4.567139319 3.592448444 3.967860573 4.328430132 3.709541741 4.041881053 4.619437975 4.428287694 4.668683113 4.152031201 4.04939548 4.49743367 4.251476875 4.957190502 4.330673626 3.890509805 4.449877381 4.424711371 3.73290667 4.031157711 4.20144362 4.587364789 4.681879372 4.498395396 5.055394773 4.164920652 4.603126063 4.046975266 3.915565446 4.41958122 4.555014517 4.055687815 4.72022915 4.235378875 4.476740605 4.145586119 3.91775998 4.720206579 4.408831277 4.452540655 4.571191837 2.710569121 3.944666136 4.125026469 4.460279916 4.329960954 4.012570587 4.466839367 3.964973443 4.574751398 3.999326826 4.530579731 4.219569984 4.416083748 4.213264101 4.744502009 4.200152861 3.773993257 4.532270917 4.075978117 3.761242048 4.576400581 4.143818844 4.26065744 4.469650648 4.686495435 4.225788269 4.463726512 4.334691214 4.356876487 4.015965341 4.616068049 4.371356788 4.510472107 3.977130034 4.327802404 4.568152085 4.12484649 4.306403448 4.672027031 4.310193863 3.934298716 4.592896303 4.695167723 4.620513946 4.440138437 4.755157467 +Methylinosine 3.979666714 4.191844897 4.362142931 4.272384159 4.487805084 4.378914363 4.139627672 4.35572884 3.799671623 4.216277497 4.341552408 4.426027462 4.212118607 4.031605082 4.295766854 4.249186693 4.433740916 4.077336053 4.282154632 4.127707969 4.176079951 4.203686736 4.253369219 4.305828404 3.803012298 4.13313631 4.479357478 4.188951285 4.591616199 4.428881183 3.446453555 4.002942918 4.264590161 3.938392056 4.225819497 4.407909605 4.22636798 3.961365137 3.997475881 2.092805747 4.407251232 3.742384683 4.119943402 4.087403226 4.14088594 4.203143645 4.225033075 4.372033717 4.483205679 4.332565391 4.304506709 4.515378358 4.176719337 4.675071351 4.215182144 4.218886021 4.364237986 4.215952385 4.641747576 4.29916152 4.40511548 4.354519746 4.374019418 4.176782673 4.567713434 4.601482834 4.311779888 4.373154535 3.890738317 4.43263288 4.719642454 4.181370807 4.610282988 4.448302077 4.258120642 4.263024978 4.065580685 4.24878583 4.515244102 4.50150076 4.181922329 4.311989013 4.386034178 4.587250743 4.382835833 4.020608518 4.27157868 4.393744071 4.161786115 4.324379589 4.074945339 4.202957389 4.223743842 4.208168357 4.403894101 4.591294731 4.41941123 4.348028988 4.508646477 4.516240547 4.329624207 4.368593973 4.29933577 4.417631453 4.240214344 4.511603578 4.358934433 4.47351656 4.273009354 4.427613573 4.081407095 4.224809433 4.256754904 4.335744987 4.221093348 4.353435994 4.220312808 4.282896704 4.452688192 4.481620234 4.758371109 4.281989406 4.279010426 4.311183273 4.594918221 4.313423159 4.410681478 4.333840712 4.481155058 4.272189444 4.509407834 4.470557013 4.029223347 4.413571788 4.398387285 4.418546369 4.468682356 3.752094636 4.210881537 4.02857611 4.373321824 4.338678612 2.27217509 4.396386554 3.14959228 4.256287744 4.534402106 3.999681559 4.218804264 4.121752802 4.349464414 4.482570643 4.318126087 3.981242859 4.082143663 4.233079654 4.053242236 4.210734054 4.294900093 4.365060059 4.405620449 4.247772943 4.670905069 4.713122954 4.422002641 4.339492094 4.33972484 4.562381924 4.653462071 4.385104504 4.271697482 4.186971485 4.26165763 4.196887882 4.257340595 4.35725992 4.339862897 4.803101534 4.332232576 4.536402955 4.383072459 4.401136643 4.547549743 +Mevalonic acid isomer 1 3.329768714 4.01885596 1.55128105 2.800934288 4.112110246 4.144181722 3.266306242 3.548106496 1.450744405 3.890604119 5.414234532 3.434944007 3.288683315 2.659873804 5.281449243 3.823955243 3.887871621 3.940179057 3.968164472 1.437872137 3.499853957 4.560265779 3.755147141 2.599752557 2.23822886 4.753462502 4.459311073 3.910512793 3.394074337 3.86234362 1.986649296 4.373589103 4.483316872 3.188947997 3.643117677 5.631947911 5.778234719 4.342018885 3.787732344 5.411551874 3.944692581 1.768900941 3.544871834 3.707130837 3.779851683 5.463196078 3.5476364 3.717418009 4.011571837 3.720767967 3.892619609 4.392909575 3.770370485 4.641493433 4.054192872 1.57837002 3.398297034 5.241902036 4.532136532 3.792704991 1.717365934 4.096117725 3.899798089 3.897687042 4.13970206 4.280247232 4.491425061 3.875900821 3.741221643 4.077613133 4.425680953 4.029188057 4.485756 3.946067132 3.557552791 4.161107904 3.469574506 2.173480289 3.624065496 3.839294538 4.089084936 4.368441341 3.566072258 3.526212189 3.527633165 4.122670725 4.044074066 3.310279714 3.808402658 3.502572583 4.025560484 3.460012368 2.915323603 4.140850892 3.787825769 3.583514446 4.356772353 4.741681861 3.663322466 3.052734099 3.165872601 3.065972444 2.105901578 4.256446681 5.240803343 3.534537557 3.476192506 4.176661172 4.086790889 4.060151495 3.249549955 3.629384379 4.73777147 4.045241987 3.350672539 3.75042517 3.537314649 3.614248388 4.930515151 3.55285965 4.98577501 3.86112046 4.585115302 3.926586012 4.135818984 3.597819221 4.035827085 4.126097854 4.609116594 2.867036597 3.432469709 3.853016375 3.509530047 3.832708303 4.354521391 3.56524289 3.63231974 3.948999292 4.011461657 4.253022053 3.36635185 3.892230775 1.877408149 4.218293669 3.868060055 3.677959432 3.924576676 3.732474881 4.400633532 4.884217649 3.440541697 3.784883446 3.975001105 3.525072625 4.744875812 2.864421734 4.319293931 3.779487054 3.488463582 3.613148976 3.69844603 3.236850067 5.179596383 3.702668326 3.773538731 4.63146966 3.51188323 4.247238657 4.259951873 4.779933449 3.847600876 3.878634272 3.52874316 3.316667446 4.347027385 3.82093297 3.891593055 3.901150335 4.01205817 4.157738639 4.319196889 3.827124391 4.188049575 +Monoethyl phthalate 4.186149533 3.347641278 3.824038574 3.091727965 3.655938217 4.240828147 3.92916447 3.232053199 4.191019034 4.869509077 3.452697146 3.577856926 3.917557128 3.788281036 4.15534968 3.783713871 2.59111257 2.646661085 3.345677786 4.454533442 3.584592975 4.472116408 3.245582122 1.592161096 3.240506988 3.851157024 4.583003853 3.909560071 2.546271718 3.844327347 3.727405393 4.786231889 3.863192893 3.817315616 3.183211562 3.905220001 4.308478315 1.875277011 3.505072748 3.276251991 3.625287884 3.837302832 3.75108969 4.160431669 3.020595461 3.55861859 3.643076347 4.057017223 3.924223061 3.415201389 3.573439451 3.873738794 5.128802546 4.354731551 3.551776409 3.984297976 3.284431863 3.915980178 4.665948294 3.116653382 4.864481721 3.916022558 4.870521355 3.122522739 4.626306462 4.468088189 2.712161119 3.941118054 4.629057709 5.16256182 4.669070252 4.074333075 4.960050954 4.842911203 3.304665017 4.77712504 3.701976999 3.039650692 3.241481836 4.080715355 3.984561182 5.153158125 2.99543817 4.043905291 3.784858019 4.034692952 2.930379282 3.129481397 3.889687283 3.0324151 4.29209414 2.023701271 4.294901489 3.97783233 3.215635214 3.641038029 3.439987942 3.840928015 4.115968256 3.964875554 4.607871999 4.097981574 4.058786626 4.18082311 4.215871913 3.878959659 3.080075891 3.404764058 4.085073819 4.209089302 4.964286476 3.876730704 4.788699165 3.517087561 5.054329171 3.120099901 3.550672471 2.984302977 2.883250783 2.892385904 5.387827386 3.591682728 1.909198611 4.659684859 3.823808082 4.136709749 3.4930608 4.282988162 3.325438948 4.184967391 3.311638774 5.193632682 4.985035209 3.135515896 4.37760101 3.699209999 4.528127839 3.755191637 4.610147532 5.650792689 5.260533744 3.254067065 4.503890397 3.447802749 3.958665566 5.297744061 4.581762371 5.044901714 3.931139951 4.123857144 3.059027107 5.04483697 3.144806035 3.659856214 3.08950507 4.480084802 3.910751848 5.278054688 4.385351961 4.407322549 4.114040903 2.961346086 3.786035186 3.495810731 2.840106468 3.914692573 4.813414578 2.777730855 4.362417861 5.345533497 4.786583673 3.35354784 2.482702149 3.084784912 3.705556412 3.209044804 5.338140882 3.768419149 3.810374348 3.444242507 4.093356435 4.128964477 4.383778336 +N-Acetyl-aspartic acid 4.117673299 4.428008423 4.20571486 4.385727239 4.253549056 4.363792315 4.17251627 4.426590612 4.146049138 4.229702296 4.185635586 4.379919597 4.468380285 4.24572544 4.449904543 4.130868553 4.581894324 4.261440331 4.677721126 4.604583971 3.983439791 4.529516369 4.385609444 4.257778296 4.371509605 4.200262648 4.342894754 4.601978825 4.323946097 4.263684145 4.200976223 4.349149769 4.218111164 4.094733605 4.303832991 4.269466437 4.245658181 4.222819349 4.485445645 4.087595362 4.354635751 4.182230166 4.381225602 4.26236428 4.204068834 4.39336885 4.407689054 4.49080592 4.41415523 4.357848076 4.230005922 4.389271791 4.540391672 4.460784736 4.464338818 4.462174032 4.28321563 4.171052699 4.415193494 4.263487219 4.445067399 4.352372295 4.271972546 4.429538171 4.442196908 4.613408374 4.289417728 4.152841788 4.328022563 4.444020711 4.749250937 4.456038913 4.313256598 4.451627163 4.285574505 4.134492359 4.168142751 4.361346667 4.427568158 4.524975607 4.201072999 4.338593857 4.300156507 4.386067899 4.505774091 4.33000985 4.403566697 4.423440016 4.204877186 4.292376939 4.497193787 4.548869993 4.306390178 4.188508619 4.345139857 4.422043998 4.252990281 4.704905982 4.691233929 4.577451503 4.420679814 4.600801811 4.423605069 4.360149868 4.216566382 4.417551144 4.494948108 4.374923833 4.313779798 4.154477076 4.162853775 4.38503998 4.23628203 4.317141578 4.437083714 4.202597921 4.677655605 4.449589415 4.290875004 4.145962986 4.81286811 4.536253548 4.588522864 4.196580391 4.231932637 4.346866775 4.373064276 4.464556604 4.296434071 4.398940169 4.589677326 4.708719241 4.521277013 4.470084938 4.584214938 4.323525556 4.621763004 4.437426669 4.397254037 4.148132119 4.522836316 4.471210801 4.496026036 4.322945053 4.397015511 4.281962527 4.711415673 4.083525533 4.549700613 4.414223504 4.41708129 4.441320027 4.34655768 4.332021878 4.551616218 4.353644797 4.093469594 4.177435167 4.543959515 4.378205913 4.980978659 4.547834722 4.49449042 4.263651736 4.402640312 4.547112829 4.397689439 4.381203248 4.799388556 4.554007231 4.225271655 4.387688914 4.287664014 4.363958525 4.464589331 4.357733792 4.4155156 4.49043134 4.341535783 4.107648279 4.72267878 4.761037511 4.60787629 +N-Acetylisoleucine 4.093392933 4.306259479 4.268660372 4.01720264 4.11461914 4.483259885 4.011141232 4.386072995 3.941465569 4.200706948 4.390884063 4.032094103 4.378304321 3.928265366 4.223293581 4.474423317 4.327815254 4.612486558 4.485848538 4.176618531 4.214823765 4.468380804 4.084432411 4.196963877 4.183414831 4.156462888 4.453212424 4.183084163 4.291202438 4.358505132 3.922603205 4.331735091 4.335840166 3.878485743 4.153248276 4.446454125 4.154598899 4.054242817 4.245752523 4.035446854 4.394694652 3.938318766 4.112851835 4.378255715 4.243514064 4.345535633 4.554808438 4.411035463 4.142014503 3.736277591 4.532461585 4.30772129 4.329159225 4.441784142 4.340362581 4.201270851 4.285520313 4.770268214 4.356948292 4.314535228 4.44204279 4.112154002 4.581879769 4.033712503 4.166179151 4.511751867 4.581188785 4.400568511 4.313858944 4.404867557 4.663460874 4.491833269 4.224499651 4.502740767 4.160629404 4.421748443 4.332843547 4.289813738 4.417317207 4.558394509 4.003062599 4.474956513 4.119427642 4.61662265 3.956775815 4.405136379 4.077310664 4.120486533 4.057382775 4.092030272 4.401945486 4.308141134 4.411088489 4.449163109 4.375282362 4.537661873 4.247754844 4.149903163 4.366243279 3.99828563 4.362978727 4.405027141 4.260632476 4.401018613 4.505264485 4.514928777 4.415582094 4.506847965 4.292880382 4.671971476 4.299037457 4.194630615 4.327174605 4.408331738 4.24752175 4.430822166 4.095315065 4.338747771 3.87334117 4.582527576 4.619242083 4.292628349 4.356011288 4.55589852 4.246649405 4.340173868 4.371669017 4.334263343 4.309951004 4.169432674 4.395145331 4.309345915 4.192730493 4.144633207 4.353742218 4.589586787 4.199041104 4.346503353 4.101002997 4.541144759 4.421004561 4.23197999 4.117095575 4.587659761 4.289363732 4.442539084 4.472488997 3.840110378 4.759075871 4.401684664 4.463637485 4.311989568 4.456102108 4.187092201 4.359828239 4.1925079 4.079305443 4.324324347 4.125142065 4.344995768 4.369572042 4.331208257 4.711112204 4.396522132 4.308202854 4.470227797 4.22995693 4.470316758 4.551559001 4.367660335 4.30224457 4.392754135 3.983064735 4.421182554 4.437380697 4.54615836 4.434133108 4.272493449 4.440495838 4.421061622 4.380774708 4.47809306 4.688224266 +N-Acetylleucine 3.411935939 4.478246245 4.266854201 4.027336877 3.237243702 4.370739348 4.049776629 4.321892825 3.719506534 3.747108951 4.324902966 4.38990265 4.544151966 3.928668072 3.717229537 4.238244903 4.179498278 4.553247918 4.585045749 1.252632365 4.036372096 4.197684016 4.094522222 3.968414669 4.04546133 4.032668166 4.370806292 4.006400196 4.258586363 4.072601877 4.038946049 3.906651262 4.151898691 4.146175691 1.373469001 4.485477297 4.262708097 4.607094345 4.201926753 3.849307467 4.496933848 3.935923043 4.213467708 4.013346424 3.896396827 1.387462564 4.362232788 4.368454549 3.426599233 3.040968482 4.571239734 3.789115103 4.509703049 4.926268337 4.091755266 4.156831695 4.177995101 4.5301362 4.837511001 4.247099026 4.169462165 1.360056413 4.712349698 3.662011871 4.210748489 4.290033896 4.090269113 4.499998165 4.25289589 4.182027921 1.446944602 4.720268635 4.205799662 4.378293656 4.663153698 4.159774181 4.280734782 4.147809341 4.01715964 4.055017583 3.730857457 4.556932032 4.318343355 1.447590476 4.000363423 3.845094202 3.636191412 4.130577544 3.91935408 4.039553232 3.998049454 4.223809349 4.178654426 4.158416807 3.982589095 4.645453937 4.103243061 4.084384427 4.254109553 4.059200151 3.457505617 4.118927849 4.073307966 4.285909618 4.766498128 4.180234337 4.211253849 4.197592432 4.49180972 4.840598523 4.402721164 4.23268261 4.003121281 4.057127798 4.193316548 4.195242354 3.934358743 4.480363233 3.700448336 4.399179372 4.155174936 4.635719842 4.139995119 4.399878869 3.892737175 4.20022387 4.080847603 4.803071915 3.605887498 4.489921541 4.676792496 4.985624358 4.353765899 3.847578506 4.006750217 4.635485192 4.14016084 4.685227699 4.316059982 4.979799557 4.357369803 4.442562003 4.044954003 4.977383445 4.48556449 4.888551806 4.408711185 3.900245484 4.725370421 4.65362645 5.009564658 3.969440713 4.698791862 4.8249116 4.337884131 4.424946069 4.392416348 4.179423197 4.485667452 4.317898788 3.909394109 4.506696095 4.679795467 4.164901633 4.113008581 4.226648569 4.369350144 4.547350567 4.587619203 3.418594965 4.223696796 4.10354029 3.880060715 3.991231643 4.152324514 4.347810683 4.213627407 3.921782392 4.251468658 4.288331935 4.107483976 4.453917522 4.512905008 +N-Acetyltryptophan 3.792114594 4.484241506 4.254060712 3.645017863 4.193700821 4.221704854 4.001768564 4.348902612 4.188240169 4.139993279 4.0027179 3.864348148 4.187264768 3.685318475 4.318309622 4.248804846 4.065573562 4.329738641 4.498627819 4.481776916 4.476892983 4.390793115 4.289966076 4.048186311 3.831594434 4.374106781 4.515282319 4.023445727 4.060282039 4.600997759 4.210914331 4.347922408 4.261528699 4.005414766 4.429975516 4.600663853 3.701741009 3.394503547 4.472227325 4.253035585 3.75318104 4.0071026 3.944243002 4.342421133 4.289486428 4.555628903 4.176816458 4.331818138 4.661430532 3.752913943 4.64348302 4.138212207 4.248260121 4.772517561 4.056809742 4.41827191 4.503252594 4.590738081 4.350951834 4.339266371 4.473594178 4.326589448 4.425253841 3.801003076 3.700885641 4.007036576 4.493100353 4.464411666 4.371274981 4.427861454 4.43452224 4.666639615 4.327676605 4.251967363 3.999759051 4.412858406 4.352777472 4.481229505 4.65144922 4.197837027 4.232342892 4.304434567 3.956895772 4.507118499 3.643188166 4.359867773 4.364240305 4.258488936 4.216699993 4.039878928 4.244485258 4.229518949 4.476823156 4.427604468 3.866027183 4.787970469 4.417812308 5.018721142 4.450059403 4.338579722 4.464370475 4.954789196 3.201638735 4.433133502 4.474183756 4.292137177 4.328235643 4.532092763 4.36466385 4.554354972 4.031713914 4.158858555 4.447193387 4.024990973 4.360870408 4.040923085 4.424499455 4.220897061 3.772289744 4.393171017 4.47240325 4.189883819 4.363330292 4.384760209 3.863801103 4.380330625 4.617069533 3.904715414 4.517857911 4.245071693 4.190362837 3.940867629 3.879870286 4.156897507 4.475330565 4.446035883 3.979681451 4.086306228 4.674671971 4.340283574 4.602378257 4.276892629 4.206951669 3.66422721 4.483019579 4.406351128 4.610847825 4.496446835 4.902989926 4.34880434 4.331674836 4.132485284 4.27511983 4.298158401 4.240036541 4.321068593 4.36893211 4.169557295 4.389724451 4.342044039 3.642104575 2.342342656 4.718235431 4.182039725 4.008021848 4.389654512 4.017129309 4.561795533 4.558337842 4.431771598 4.055354436 4.276159044 4.436308004 4.254393321 4.357129041 4.269124588 4.176829148 4.286452011 4.102987085 4.336219072 4.39476028 4.30243077 4.305107691 +N-Acetyltryptophan isomer 3 4.559494909 4.038887064 4.333962331 4.621738785 3.276002059 4.174603772 4.219100595 4.802701221 4.174870057 3.84640755 4.7466645 4.312784671 4.324868794 4.548185194 4.584805247 3.892834504 4.440624976 4.381021444 4.432310469 4.248648967 4.269092146 4.925012546 4.353527057 3.819131366 4.289286017 4.018294515 3.576258674 4.640146179 4.427638725 4.234870766 4.071449945 4.056532422 3.831339194 4.028401182 4.420406876 3.77497406 4.470605833 4.79935696 4.317735216 3.77618964 3.837427645 3.771032017 4.688330955 3.99392049 3.620562851 4.369688566 4.33467519 4.686165045 4.390923256 4.424870795 4.337925813 4.349701531 3.869069084 4.603122769 4.290506836 4.60452742 4.178865675 3.678022694 4.612135005 4.386374325 3.982315278 4.257497548 4.529557877 4.217134178 4.373914201 4.279557688 4.136927665 4.448094501 4.368341473 4.747791917 4.765930372 4.054875763 4.472394483 4.748793421 4.965176171 3.832536011 4.493240282 4.347522955 4.25422 4.533289237 3.66198122 4.3688315 4.613272754 3.592792063 4.368091112 4.061858222 4.075893527 4.128221256 4.340897786 3.513404387 4.123312024 4.634084655 4.390508986 4.398026065 4.59079396 4.26069176 3.423228464 4.100723617 4.674345999 4.233932367 4.236726596 4.666772698 4.604615242 4.281942972 4.596424557 4.509286784 4.037164938 4.403692163 4.324546197 2.678111126 3.823563064 4.004818673 4.726344276 4.523393088 3.991258749 4.353642617 4.24758893 4.288624427 4.126483191 4.423399235 3.795463806 4.160351387 4.938242983 3.845472216 4.353668593 3.980657593 4.360862367 4.315415115 4.341601385 3.401314049 4.581188597 3.823257638 4.352312901 4.184954251 4.328007465 4.484669484 4.579685188 5.108833669 4.182741259 3.917922457 3.95667289 4.649023815 3.999073448 3.652302618 4.226307164 4.367943253 3.772799342 3.66003382 4.731834228 4.358107107 4.388836368 4.315565477 4.61860606 3.959845783 4.271825723 4.20499549 3.923169218 4.345935741 4.472189153 3.579747925 4.718615767 4.32642541 4.751658536 3.913796202 3.878454568 3.940924297 4.248683428 3.996379832 5.017935618 4.423754207 4.866064129 4.104907422 4.648059583 4.128809763 4.484915832 4.138861231 4.310123876 4.116370852 4.316416182 3.922917461 5.024165168 4.768230502 4.413212414 +N2-Acetylaminoadipic acid 3.631931485 4.493697972 3.904043409 3.997636224 4.330821932 4.210519908 3.980256318 4.409265825 4.497058936 4.168541461 4.255754455 4.456862101 4.034675732 4.068235177 4.431279698 4.286634726 4.501533483 4.484303217 4.181696443 4.420602819 4.131043532 4.187416093 4.047494495 4.159603317 3.998529794 4.025050916 4.340780859 4.000968018 4.416097069 4.548893489 3.752581746 3.815653732 4.388543157 3.991505459 4.479613053 4.663311627 4.413249623 3.850999735 4.163490806 3.715488509 4.357418828 3.581254501 3.847453369 4.160136577 4.144150326 4.519528403 4.267855482 4.373240413 4.62805497 3.865115964 4.166662968 4.687241899 4.302793904 4.611491653 4.217542267 4.194899545 4.450316429 4.045307441 4.736861547 4.438132488 4.216669879 4.302702631 4.497297553 4.192227161 4.391837757 4.627237172 4.446288995 4.420441886 4.012070601 4.221980986 4.418465717 4.491957016 4.684069262 4.462448893 4.53002242 4.312481059 4.353201986 3.940130605 4.300241235 4.471871119 4.349851896 4.409457073 4.492335806 4.593733789 4.312282011 4.592382948 4.191925486 4.288141617 4.476380499 4.461376425 4.093660493 4.148346136 4.086497422 4.163553668 4.390791796 4.704537609 4.747792458 3.949561438 4.790572543 4.349200483 3.909438058 4.463588574 4.099655988 4.488029214 4.495264424 4.228082031 4.408012605 4.121597622 4.370665414 4.442940601 4.28851256 4.168371126 4.562686663 4.344160811 4.104345014 4.278303289 3.565677025 4.374421533 4.263252667 4.436970901 4.68092313 4.90259078 4.336810538 4.642849403 4.174780788 4.16221286 4.314882523 4.355791652 4.579308219 4.208370333 4.625311188 4.454769198 4.055873216 4.409818203 4.387792514 4.301176262 4.369483128 3.020442469 4.596777933 4.511196622 4.437109943 4.309776098 3.981470744 4.506159412 4.170120631 4.553343722 4.236528588 4.136140856 4.188716158 4.497020541 4.64516288 4.617624138 4.73359042 4.399938455 4.173357638 4.541289877 4.049800313 4.331028063 4.381871407 4.198320703 4.473601097 4.460773156 4.617895804 4.452316714 4.109993198 4.392065901 4.589539268 4.798107402 4.472577795 4.741173365 4.269265213 4.072568524 4.342651853 4.198552816 4.414982199 4.431377554 4.428301131 4.502398728 4.402273402 4.559533255 4.378985986 4.42709997 4.581048395 +N4-Acetylcytidine 4.361609643 4.518477034 3.885826078 4.49615993 4.685970905 4.46802532 4.431310239 4.622987522 3.409346338 4.588791222 4.540992081 4.588072574 1.795245343 4.360119266 4.546949124 4.439698362 4.760376107 4.563838772 4.532754028 4.199985272 4.211485291 4.735433618 3.738424876 4.427184616 2.363070199 3.526429205 4.513634946 4.519449942 4.796994188 4.546922337 3.78392939 4.447964609 4.686839366 3.988103619 4.590012512 4.471516714 3.922783157 4.039486985 3.964201839 3.953606004 4.558836745 3.714793643 4.368415976 4.540502495 4.489321641 4.473930942 4.541112083 4.766180454 4.740106794 4.321021823 4.35373965 4.694199246 4.171291464 4.59505115 4.526736201 4.185779389 4.271722011 4.513424303 4.775341998 4.599059603 4.251893117 4.638888038 4.521419381 4.599289423 4.716035595 4.796416 4.148175751 4.599990675 3.407087932 4.601683669 4.771793845 3.944493061 4.719823065 4.823902074 3.878930392 4.066754066 3.899837124 4.155478309 4.563428787 4.775228109 3.847580623 4.525363812 4.481060365 4.672514937 4.642609236 4.589924159 4.660452601 4.261008507 4.431898556 4.125547453 4.520539664 4.541769877 4.139888335 4.552349357 4.813999467 4.84202037 4.646418346 4.332166889 4.789054234 4.397441227 1.644952696 4.634033172 4.63721093 4.834674837 4.582735893 4.610611849 4.284491269 4.486594971 4.603733106 4.623787157 3.662849086 4.011136125 4.522095345 4.685580578 3.668593544 4.711226376 3.990282855 4.649915987 4.583684827 4.659330281 5.027677564 4.72261564 4.677360443 4.571888997 4.70752035 4.551698298 4.155108063 4.123340403 4.637714601 3.956234554 4.742323164 4.122840775 2.985802921 4.844030871 4.670175599 4.491780177 4.709173672 1.813204603 4.304280797 4.097726445 4.833619917 4.609745669 2.04455286 4.779461521 4.035491242 4.171829432 4.393086795 3.584564965 4.170493446 4.203181764 4.46121079 4.731329184 4.641576461 3.558000483 4.126896672 4.190273598 2.89158479 4.213514575 4.447905748 4.132091914 4.953108 4.711567409 4.682199035 4.724942528 4.662459287 4.466964051 4.193004867 4.68181059 4.898709568 4.797625361 4.66834168 4.421398311 4.582599312 4.611101327 4.608399387 4.642137094 4.628515294 4.698383974 4.642671328 4.752698647 4.751965746 4.672414222 4.665286887 +Nicotinuric acid isomer 3.848277948 4.441710061 4.240329544 4.343147921 4.044958424 4.452897392 4.069243707 4.360414459 4.310635467 4.286487429 4.557676034 4.219688418 4.531023496 4.02578442 4.385885 4.209993102 4.357155646 4.367754298 4.516798434 4.348993501 4.004007975 4.234194974 4.296152473 4.283646714 4.49395269 3.989634776 4.382157094 4.490603026 4.296165071 4.300081961 4.424610369 4.149157795 4.067015904 4.203692621 4.271051614 4.076712683 4.281958784 4.191544249 4.347895958 3.854569552 4.48402046 4.219782057 4.023917511 4.303206503 4.298712464 4.311622942 4.376160761 4.413899366 4.176836152 4.499362087 4.152647407 4.248626648 4.319889686 4.359474989 4.295639405 4.257071556 4.455549184 4.52115421 4.524329788 4.346714545 4.611316458 4.143537162 4.437350481 4.432290348 4.398427136 4.087643389 4.536329754 4.468712611 4.366730308 4.328129607 4.362188517 4.411982669 4.266695934 4.374473046 4.466193503 4.418052648 4.291367099 4.611003053 4.531031762 4.500411574 4.484850981 4.305267431 4.22070272 4.28426411 4.354801373 3.979346556 4.213690306 4.500839012 4.356853224 4.406925019 4.834954838 4.269912567 4.401149991 4.233262672 4.327497947 4.151271705 4.326011519 4.322991103 4.387740076 4.663657524 4.033720055 4.473244839 4.602146357 4.292599549 4.510383702 4.185267818 4.63872426 4.517647149 4.243409813 4.453039889 4.366750265 4.414654817 4.424820789 4.208432844 4.353245981 4.2988509 4.364784241 4.058330333 4.044595821 4.372309388 4.504592819 4.47954545 4.535341017 4.401440347 4.255582193 4.306239795 4.257846516 4.250693443 3.924352636 4.539105865 4.352093526 4.428641908 4.421103849 4.555750419 4.374414284 4.492695842 4.331347699 4.369638826 4.343833438 4.287608045 4.514484387 4.398163234 4.720604766 4.837567821 4.659339419 4.260583738 4.511803529 4.468905523 4.797788259 4.441818079 4.270032914 4.281925183 4.402468917 4.390695 4.537543713 4.664551285 4.469287794 4.282003569 4.398305404 4.659690827 4.87345427 4.448214059 4.42561643 4.052620446 4.475766968 4.580386216 4.520741699 4.701414819 4.79001911 4.094181567 4.345810719 4.273393084 4.262318215 4.319397117 4.386931282 4.263510781 4.688791466 4.403503291 4.284876626 4.440418433 4.430970774 4.570177471 4.487122204 +Ortho-Hydroxyphenylacetic acid 3.870824929 4.658540671 4.001140771 4.296011389 4.679457982 4.295494865 3.912166117 4.37582796 3.739987581 4.490693802 4.721074276 4.582119544 3.8513424 4.17806315 4.382493395 4.292043166 4.650941782 4.894867285 4.245549315 4.681186246 4.321378774 4.288952907 4.454332789 3.93610227 4.660791399 4.468401701 4.321051354 4.344537136 4.37162237 4.508087338 4.312607769 4.279273908 4.102383975 3.950064843 4.571615055 4.654587511 4.516626792 4.122120003 4.35900592 3.848390547 3.95039226 3.802358333 3.868060096 4.17194496 3.731774232 4.450974905 4.511289055 4.705453265 4.441813271 4.094634135 4.473905961 4.599768772 4.756004414 4.488454927 3.679249555 4.14142042 4.257904956 3.91338478 4.285114944 4.610854828 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4.467155316 4.407129585 4.245012444 4.343094395 4.452680978 4.464509528 4.099847 4.26006406 4.436671925 4.121763515 4.624037483 4.076161018 4.216534512 4.139958453 4.470772562 4.190182995 4.436567766 4.276442749 4.386747999 4.112255727 4.515114382 4.418888881 4.295222522 4.9308117 4.218017524 4.765391656 4.890318753 4.553737621 4.399243593 4.334164537 4.572322729 4.352859056 4.61105258 4.378584054 4.328201951 4.153073167 4.81539247 4.407779562 4.808601681 4.420646725 4.752444141 4.546169018 5.003417858 4.452155384 4.187523527 4.325115302 4.19117674 4.670860083 4.694087008 4.698875239 4.79193488 4.253359343 4.24021432 4.867837714 4.691353264 4.408002324 4.244441404 4.210238198 4.249258084 4.185131334 4.17919891 4.328089997 4.386445426 4.177845281 4.143571523 4.24560518 4.108481009 4.181567401 4.316960545 4.13784407 4.254798859 4.217586696 4.263808327 4.34668206 4.374921156 4.29050139 4.274382352 +Phe-Tyr-Asp (and isomers) 4.379156111 4.227932317 4.004176162 4.214129481 4.154740736 4.340768134 4.466498085 4.303681771 4.379938142 4.315440218 4.491396854 4.436651568 4.31590619 4.436574575 4.350766404 3.948406925 4.314086102 4.275870681 4.535510139 4.457980179 4.354674737 4.236558235 4.177595748 3.718404165 4.274878632 4.257635492 4.16849056 4.257669335 4.313065163 4.166427679 4.244440021 4.404214991 4.332048578 4.248106775 4.310693137 3.992532242 4.320209365 4.340412043 4.473040844 3.819547163 4.361746928 4.164412154 4.200483013 4.213904114 4.11518848 4.373518441 4.293502236 4.048312344 4.467111362 4.680139607 4.281778862 4.246824447 4.087680253 4.387434877 4.329440002 4.356477257 4.233739948 4.255008844 4.256774127 4.277535147 4.463307778 4.339411306 4.468078703 4.515931208 4.466491377 4.318803709 4.227502262 4.36232443 4.336244088 4.204547371 4.562732239 4.319251694 4.385613167 4.461615802 4.234106919 4.383164833 4.141358399 4.785769328 4.479756237 4.34956587 4.287002151 4.348522344 4.257333879 4.504073087 4.108382036 4.315915961 4.316182977 4.530741574 4.506830041 3.965284799 4.41712613 4.792596739 4.602594141 4.330410156 4.316099593 4.400810032 4.342201446 4.585693731 4.544985343 4.727896855 4.552019159 4.369932479 4.376947846 4.410270346 4.436935234 4.118827162 4.591438392 4.470255181 4.388563451 4.515402187 4.053751632 3.943157069 4.457779878 4.415306531 4.431574367 4.281264572 4.690607827 4.102430414 4.341032441 4.063224607 4.079544418 4.277586964 4.632199784 4.031482482 4.149513409 4.334901541 3.892749315 4.027514592 4.314948837 3.761268962 4.231934661 4.264209954 4.297219764 4.582569433 4.592493115 4.505244156 4.42985341 4.249757849 4.34534646 4.441015261 4.728023364 4.355933294 4.512004874 4.36835759 4.574413454 4.245437035 4.634240718 4.165469091 4.822346925 4.408703485 4.04261215 4.190243132 3.825264392 4.338737149 4.849095597 4.676471169 4.356126615 3.90494047 4.648283079 4.544804112 4.723229642 4.452135141 4.305023406 4.037882863 4.210850837 4.226067132 4.022974499 4.207246625 4.671045094 4.335831087 4.234674038 4.096636288 4.434848897 4.254186733 4.172721514 4.207995378 4.386079457 4.571789215 4.059207749 4.385172228 4.541536144 4.767153034 3.997265908 +Porphobilinogen 3.873927113 4.181048155 4.136767309 4.162674888 4.461157419 4.170573444 3.982546315 4.270354416 4.273039905 4.288919139 4.570908001 4.277645912 3.793927527 4.076542976 4.134035026 4.377456236 4.255352161 5.145749782 4.362922373 4.128284387 4.281163187 4.255700616 4.389500673 4.198064382 4.099758996 4.250535348 4.449570449 4.112408366 4.304340735 4.310021004 4.07695445 4.117586923 4.080296523 3.798107753 4.202380073 4.166050387 4.164065401 3.814699992 4.165492415 3.91072026 4.518137937 3.606117296 4.384786953 4.583740343 4.06432618 4.277926146 4.046541997 4.245677684 4.322047372 4.323421686 4.465878268 4.311599054 4.343216295 4.250810035 4.28129383 4.342599425 4.540885946 4.625025473 4.461626229 4.187417861 4.62484201 4.221832854 4.235719028 4.407137444 4.449755152 4.410327973 4.989324729 4.236278394 4.208204142 4.412758885 4.167296775 4.318131601 4.279654289 4.432272273 4.355548232 4.277077556 4.291611822 4.576975282 4.688588491 4.551028985 4.242067153 4.207482229 4.210452327 4.295538595 4.22182383 4.120176811 4.098075341 4.393289561 4.407305695 4.486272511 4.40262124 4.137285345 4.172125889 4.230774203 4.3444091 4.453885748 4.470691472 4.212433886 4.47019463 4.275877117 4.057396632 4.445322715 4.166119238 4.225532267 4.260620943 4.649177611 4.241158703 4.35311746 3.986270993 4.497736839 4.187863765 4.381269427 4.406922014 4.27303819 4.217842802 4.068648775 4.634413499 4.346050823 4.110135105 4.275678776 4.47166599 4.134919636 4.535103537 4.734691106 4.397031287 4.412495201 4.475282165 4.33755279 4.3776055 4.686904646 4.498734391 4.476378645 4.455380185 4.449074039 4.324208009 4.365883484 4.436777233 3.435033177 4.398008961 4.359481703 4.40575705 4.160172614 4.482901445 4.448295006 4.517324818 4.333445124 4.45993167 4.235318607 4.644306052 4.420501728 4.284397738 4.4430976 4.319779576 4.336040731 4.626692199 4.454550188 4.401833974 4.20803863 4.264486702 4.626944765 4.449969012 4.169323882 4.437123299 4.522648764 4.470288321 4.792206286 4.488967708 4.574836461 4.660166616 4.244194973 4.46980505 4.398515307 4.331418009 4.28136673 4.3648762 4.444910178 4.562721827 4.369843173 4.380710633 4.479089002 4.347467684 4.361606999 4.640743992 +Pyridoxic acid isomer 1 4.264819199 4.103787627 3.887146735 3.856185626 4.602856679 4.069685985 3.957622391 4.202148172 4.155964515 4.112236976 3.975255063 4.29219003 3.844729789 3.909667528 4.355590357 4.112186714 4.228109216 3.958438437 4.048373376 4.650212892 3.614607712 4.761749962 4.421921703 4.285466177 3.739609538 4.289163317 4.276782792 4.08700669 4.456312491 4.25967544 3.674610753 3.750833528 4.218934161 3.717938625 4.700949901 4.436243606 4.439237041 3.667646637 4.037174771 3.562816335 4.492597661 4.228232857 3.882085275 3.940136128 4.09656269 4.486018766 3.870279224 4.344156893 4.691412898 4.831949863 4.235091057 4.557447407 4.130417251 4.486144176 4.438607866 4.180773629 4.351686238 4.369726061 4.364481128 4.321247731 3.939037088 4.670810347 4.448168121 4.175271855 4.539397483 4.466687092 4.316178864 4.325638829 4.10347642 3.865998703 4.823856061 4.26464455 4.486019481 4.221542536 4.237028419 4.169899394 4.179547984 4.132325119 4.110391733 4.27014303 3.972445983 3.953368565 4.236628801 4.402763057 4.125805881 4.202656347 4.174005287 4.292596793 4.682159817 4.084197395 3.754464879 3.937341215 4.188266783 4.363257434 4.470785172 4.343701563 4.201280383 5.795654058 4.541553693 4.25722027 4.503431163 4.693042574 4.330434909 4.473568376 4.524739255 4.207236457 4.457168421 4.251665114 4.368422561 4.104339925 3.976649324 4.109056165 4.405195926 4.314572869 4.285596158 4.244030854 3.741179095 4.16170832 4.418902168 4.258469754 4.455772322 4.69269206 4.337773791 4.136907686 4.512565697 4.271876865 4.312526113 4.227665455 4.591549696 4.108779405 4.351904667 4.059870789 4.171731625 4.442439639 4.407173946 4.488694963 4.357501068 4.309730593 4.46297114 4.35404029 4.158410862 4.141364494 4.770041072 3.921049558 3.938507514 4.348566645 4.424484274 4.169944189 4.2041828 3.945854367 4.310445112 4.312146907 4.446034954 3.780346245 4.029180746 4.197413711 4.076096457 4.225577482 3.814738211 3.986999692 5.123458608 4.085895748 4.24649997 4.52217256 4.336618661 4.635701052 4.600673151 4.481214623 4.569517367 4.371816058 4.581913598 4.237584798 4.284817176 4.217788424 4.584269736 4.079932532 4.109106187 4.266889125 4.167132899 4.190732525 4.307299534 4.343830247 4.434036564 +Pyridylacetylglycine 4.042991845 4.21032699 4.099646284 4.309022212 4.386012889 4.398878593 4.195925543 4.385432396 4.030210987 4.415859504 4.362366845 4.448932883 4.226969951 4.045274167 4.216427591 4.260473293 4.236345036 4.112286095 4.252136083 4.395046014 4.15288747 4.37100491 4.104235233 4.255684221 4.064337793 4.070409927 4.382614505 4.295542132 4.489714707 4.34505446 3.800032964 4.195880016 4.380279169 3.914009556 4.258167038 4.340718693 4.30839512 3.959208081 4.47164672 3.928025576 4.475867298 4.352749288 4.009209356 4.32895183 4.247008497 4.455641963 4.296864467 4.366877024 4.377557057 4.32165334 4.138156381 4.437185501 4.619823482 4.560737277 4.440055204 4.12522324 4.471238641 4.518166048 4.503480461 4.328339555 4.371554151 4.315219104 4.542337389 4.503182762 4.607558678 4.422271235 4.345219565 4.483151752 4.158919228 4.69752083 4.417843095 4.403220444 4.328740626 4.598514129 4.405837148 4.240850916 4.234039254 4.180140233 4.389289789 4.54881315 4.115922636 4.344072521 4.259365322 4.314701951 4.37200863 4.551560419 4.307100349 4.22714068 4.471541133 4.351771423 4.728102573 4.250562271 4.270256349 4.330308639 4.572226856 4.491542024 4.383985047 4.338460212 4.625564988 4.509122541 4.227242652 4.29799515 4.470676279 4.5748393 4.387221405 4.306126752 4.56338414 4.381149817 4.36853998 4.331051703 4.051344812 4.146306333 4.371347065 4.380367318 4.20837015 4.11731501 4.272920081 4.228597819 4.310783714 4.519180413 4.690801474 4.38313131 4.625963566 4.245021569 4.485415953 4.366597015 4.131922485 4.15041966 4.338845 4.023274266 4.487896215 4.119189963 3.777620854 4.629820138 4.431361796 4.357124988 4.374066385 4.35103391 3.809224093 4.185979168 4.525742517 4.184597694 4.201596689 4.470285463 4.405949718 4.423398925 4.501812832 4.064266688 4.181762332 4.430002781 4.405850129 4.531333018 4.402607901 4.087334498 4.56899762 4.408212531 4.222787827 4.393317483 4.17858613 4.385807332 4.640097609 4.405474231 4.370818488 4.341298318 4.584067096 4.403255979 4.495063791 4.193452212 4.600589925 4.479885141 4.578150087 4.180420451 4.488254561 4.385279377 4.474134903 4.431225358 4.496193486 4.29825967 4.5248521 4.220961078 4.70252771 4.704379463 4.584008587 +Pyrocatechol sulfate 4.452942268 4.281094021 4.239741313 4.186333009 4.060465931 4.282089235 4.098804246 4.218382543 4.560716274 3.790356495 4.255926391 4.357877449 4.122079856 4.128600347 4.329101172 4.172429473 4.213921643 4.446184688 4.377532675 4.430559695 4.353444407 4.229803339 4.569526967 4.147555959 4.536912291 4.484772013 4.117851592 4.07894434 4.346167509 4.23989747 4.342622862 4.14501768 3.97815995 3.924294079 4.217068517 4.117804164 4.420189864 4.309973611 4.647461775 4.094548645 4.264716063 3.841567588 4.14651541 4.210736803 3.947304993 4.461308418 4.217984476 4.11769865 4.283273069 4.243818106 4.238755132 4.191104128 4.269170078 4.309801813 4.072865665 4.395226389 4.38234509 3.821174502 4.247200872 4.555804777 4.529913421 4.436393623 4.326217697 4.155658749 4.490483506 4.284693871 4.538235021 4.387158416 4.497050524 4.29832622 4.620718952 4.345991941 4.33624304 4.419431838 4.41985945 4.37740988 4.360086886 4.793473401 4.301337244 4.226587796 4.421730694 4.202872482 4.161752874 4.23443884 3.906884932 4.133233616 4.211327461 4.448421089 4.469381648 4.458506426 4.405768745 4.514945691 4.190574076 4.209055099 4.193731885 4.218487555 4.00834538 4.434380239 4.452833297 4.575112292 4.213779599 4.39990054 4.325718968 4.278140379 4.164449135 4.445398465 4.435497224 4.302743933 4.26356807 4.534303115 4.302440982 4.373890358 4.550625771 4.122333175 4.47011902 4.232206978 4.552186032 4.042350903 4.241909864 4.045684994 4.445092697 4.181007781 4.395192068 4.336078545 4.418438893 4.234701687 4.385299036 4.3658378 4.142063581 4.793846239 4.233819573 4.574474674 4.61406951 4.580705947 4.59647548 4.180978965 4.347278883 4.299974391 4.970936326 4.396895975 4.54210523 4.206704428 4.690032175 4.355108593 4.728064586 4.311681713 4.696468324 4.435072949 5.013804122 4.39027052 3.998090741 4.14588842 3.956809967 4.54205792 4.465166163 4.452902965 4.786058184 4.185581116 4.003309395 4.768004424 4.72720122 4.216698377 4.182351566 4.234124847 3.966746246 4.105529851 4.024941215 4.468606074 4.407870066 4.430394972 4.074229144 4.215413018 4.173349378 4.337385783 4.097998022 4.07731427 4.172790598 4.420439902 4.128882577 4.261934051 4.412189637 4.329814223 4.230007965 +Pyroglutamic acid 4.013842815 4.188312874 4.202476277 4.209444222 4.246487149 4.184347049 4.091154917 4.047518309 4.407469367 4.146465942 4.098654742 4.211437065 4.11483148 4.039582951 4.142495944 4.083169719 4.209294408 4.154260011 4.406318949 4.399642084 4.117807919 4.2047482 4.786186945 4.235600842 4.557513462 4.317404582 4.257847969 4.274328402 4.196528587 4.201391692 4.25917282 4.093610526 4.135677618 3.89094674 4.232711587 4.233675003 4.271068353 4.116743137 4.25586463 4.205877026 4.363468736 3.877112761 4.141461721 4.602344318 4.06105723 4.16605457 4.216089324 4.263804794 4.2932128 4.199912886 4.102885027 4.164596806 4.419578783 4.162636691 4.224613953 4.394520095 4.595545205 4.079658622 4.027507872 4.184902297 4.590981971 4.202962735 4.15196659 4.352261584 4.188161991 4.33846269 4.357706348 4.150041743 4.404670134 4.225231361 4.583043227 4.349888874 4.218207382 4.317227536 4.291675442 4.24037171 4.281911603 4.384953942 4.449188443 4.396245426 4.293884735 4.113952058 4.216665167 4.138714952 4.410723129 4.189034919 4.134110711 4.464513059 4.374130687 4.37695277 4.455034222 4.529323888 4.149616353 4.276660107 4.204749302 4.353621671 4.067349137 4.499644346 4.493029964 4.415227647 4.296063465 4.121987526 4.428202149 4.287082326 4.131199191 4.38198089 4.427605165 4.261986508 4.13418033 4.182910308 4.235844747 4.306820558 4.327048223 4.01607882 4.328466836 4.108020647 4.402214491 4.099190553 4.323499468 4.219547908 4.573692466 4.244233446 4.266409881 4.206343294 4.451648795 4.193972421 4.403388718 5.412193964 4.362064414 4.522796297 4.233366906 5.721490134 4.481957146 4.36856755 4.41061672 4.113086704 4.515517156 4.143517552 4.763330773 4.449634674 4.308078296 4.055880808 4.648491419 4.139100169 4.449903925 4.125578133 4.634972207 4.28957406 5.056631706 4.176783229 3.999993022 4.330930497 4.122089452 4.204084943 4.406196446 4.386170727 4.357840767 3.841891448 4.173465971 4.536408327 4.708647365 4.327946659 4.178730197 4.334587901 4.209925843 4.126995141 4.120913487 4.32686551 4.423143656 4.215670777 4.173833466 4.367713845 4.233705443 4.108685965 4.212770105 4.210922823 4.245704624 4.389884026 4.202785829 4.220507092 4.329617796 4.428668419 4.342312715 +Pyrroledicarboxylic acid 3.854579114 4.059364419 4.426634009 3.763358298 3.828248673 4.317047209 3.653239518 4.111334911 4.777541613 2.622717807 3.677787331 3.408444104 3.762430308 3.037436447 3.787293714 4.069635086 4.238515185 4.261964146 4.274529508 4.165879474 4.37503895 3.263420848 4.931663419 3.358254306 4.587461819 4.691596125 4.285182752 3.821239459 3.537697775 4.359533441 4.786093202 3.861779654 3.342007118 3.362664867 4.027628354 2.736417731 4.494857717 3.095008545 4.582017749 4.394177721 3.999205283 3.591238846 4.608953614 3.920741146 3.967034181 4.6579082 4.277916818 4.267594064 3.918868237 3.71440331 4.192358479 3.523575342 4.12407591 3.880367189 3.933289044 4.267696039 5.039733374 3.970872993 4.309639824 3.60353218 4.424784465 3.731856439 3.929041828 4.223397639 3.640394033 4.800906563 4.535811871 4.184077072 5.142957315 4.656231545 4.519334234 4.686885134 3.851437572 4.240032633 4.581950141 4.542876815 4.010406141 4.859471421 4.377173938 2.972977143 4.371862588 4.355159769 4.047843455 4.147332046 3.416652185 1.329789387 4.213418972 4.953308754 4.490477118 4.406039747 3.640817037 3.705879148 3.897129282 4.31138347 4.163960075 4.300168507 2.723831499 4.56932769 4.724611784 4.452748386 4.174484931 3.696974094 3.664942173 3.799775746 4.054642892 4.207904352 4.214112617 4.700356179 3.892409252 4.538983165 4.342201507 4.5692299 4.550031042 3.969627003 4.258433595 4.424413206 4.507690199 3.705676361 4.47922391 4.066068482 4.077938823 3.570837788 4.309784225 3.723210713 4.149492213 4.139991864 4.821173146 4.69416412 3.968458101 5.100034062 3.814516819 5.027327444 4.852634907 3.462003239 4.249748147 4.275777659 4.536632409 4.429400869 4.734176044 4.698283326 3.947454229 4.08947485 4.901733262 4.476970558 4.973645733 4.341417189 4.468495562 4.491827043 5.394516232 4.465347369 5.031729314 4.054094909 3.330805759 4.798448498 4.534364455 4.778212618 4.875325796 3.91753572 3.714145477 5.052434824 3.992669252 1.87851345 3.862180586 4.1225882 4.000996516 4.057040543 3.432638137 4.374123325 4.381139269 4.314721512 3.247179474 4.245774059 4.346498136 3.983524123 4.643219212 3.092427604 4.023887592 4.04184372 3.609924791 3.361971531 4.300861991 3.383012094 4.490839591 +Pyruvic acid 3.2294447 3.843605903 3.555714319 3.766176294 3.9850185 3.911799496 3.761245558 4.053891494 3.703902512 3.956699772 4.045294524 3.587880766 3.67423758 3.570043632 3.887100829 3.71025496 4.214226161 3.957779199 3.976196323 3.919245818 3.843025872 4.042436904 3.80446762 3.746318817 3.389486364 3.660104216 4.293777969 3.739373575 4.305703748 4.229059796 3.561759746 4.167141526 4.060358412 3.627207116 4.004860017 4.018798122 3.95382979 4.96055597 3.888572435 3.459311038 4.045783288 3.885893624 3.948278672 4.03136454 3.731009619 4.032480575 4.147974155 4.087402319 4.349814369 3.897689375 4.231372515 4.064129562 3.985308254 4.112122315 3.705466047 4.160780936 4.041754141 3.883258836 4.211096957 3.965846892 3.978731775 3.898213623 3.931016783 3.725286156 4.073220289 4.556007083 4.138106033 3.988883399 3.710231178 3.870261169 4.205405747 4.115582199 3.97203181 4.118544271 4.060153378 4.026814738 3.685109799 4.230371942 3.9867026 3.853026494 3.562693776 4.33315937 4.040134597 4.153041493 3.822209283 4.199282077 4.031680137 4.030984531 3.866695239 3.855035696 3.96170596 3.906239378 3.883787689 3.733800144 3.881230102 4.32748352 4.294087386 3.960115328 3.863012886 4.142489651 3.899288315 4.147714565 3.794032874 3.930106936 3.767974951 3.795401965 3.951157827 3.866192504 3.929857887 4.274195794 3.670991126 3.629715859 4.067656673 3.923321806 3.869677545 3.92676383 3.895299561 3.894855792 3.87907668 4.325806777 4.167930503 4.119907612 4.21017052 3.906369681 3.788762928 3.842935054 4.294224555 3.903768764 4.124530821 3.861607166 3.858652364 4.055664243 3.856563933 3.868157041 3.850977152 3.920151209 3.942328236 4.165617303 4.437698708 4.048982673 4.066357319 4.160697288 3.3972272 4.221227172 4.002245973 4.07971399 4.306162859 3.721016847 4.194464611 4.09022797 4.040569547 4.016677626 3.957898676 3.942939736 3.833773778 3.947216555 3.795651844 3.894276439 3.815415279 4.017282735 3.930370386 3.991492216 4.081504688 4.137284074 3.950676482 3.785027417 4.143087459 4.324116605 4.316397611 4.039188003 3.69557932 3.973950535 3.898082144 3.758508068 3.877212845 3.717605553 3.943230856 3.916129555 3.943488816 4.157750248 4.109323435 4.003650254 3.882996846 +Quinic acid 4.128022579 4.168760741 4.295170907 4.533187887 3.685546068 4.459419655 3.288560982 2.478387705 4.609045176 4.589248893 4.264874894 4.131776602 4.306133559 2.884534579 3.981475827 4.290301655 4.255466321 3.66759262 4.386240402 4.35377852 4.470196854 4.269261907 4.690219256 4.348301322 4.760091628 4.564911913 4.277410867 2.514187419 3.871439564 2.401970428 4.732005274 4.454358888 4.251352852 3.703407249 3.003091342 3.757674808 4.578727258 3.207569678 4.434107243 4.307125905 3.873225155 4.442626052 3.227629373 4.218743321 3.700804891 4.46132076 4.167095711 2.559844916 3.236934993 4.559719333 4.152463835 3.938745035 4.121693323 4.347113499 4.48769076 4.299635646 4.482480627 4.130994885 2.354327183 4.372537506 4.576020376 4.295298528 4.341087842 4.405203089 3.645970766 3.563584543 4.10409149 4.497579246 4.865082063 4.183718797 4.830931412 4.599137016 4.436283523 4.570429661 4.428274316 4.509338764 4.281873073 4.95629524 4.150018113 4.326603438 4.54183606 4.576556172 3.833419551 4.788645529 3.874043217 4.203214173 3.997906628 4.514788628 4.664222711 4.680167071 2.962311372 4.2753686 4.358198121 4.75751362 3.521918157 4.395425362 3.683085602 4.754968551 4.241310366 4.879172582 4.334200589 3.842363883 1.81295007 4.151322673 4.177687869 4.516878544 4.689843848 4.524157969 4.251486879 4.751241149 4.3993775 4.526590473 4.310426245 4.391614593 4.529305587 4.205538868 4.565822509 3.718330078 4.344941994 4.409662578 4.626989004 2.99256157 4.585895833 4.419101295 3.352960248 4.235866272 4.533961908 4.257714551 4.292380258 5.072789857 4.20546342 4.64915713 4.975216311 3.815103487 4.712280677 3.147665665 4.415998726 3.560563395 4.761358965 4.210108471 4.600317877 4.394180748 5.051862866 2.243739801 5.051576727 4.43622963 4.996038263 4.337334063 5.188803906 4.63123598 4.007778902 4.403208958 2.350875284 4.577332893 4.569936968 4.562652643 4.756893046 3.814785962 3.310757607 4.973969502 2.985531007 2.946014739 3.264690876 2.841876292 2.914897877 3.757722984 1.217098255 4.217605035 4.450511087 3.327658004 1.667391826 4.501886858 2.456828173 4.640039086 2.567376572 3.284486362 2.302849371 4.489767625 4.252573554 4.057719476 4.095065603 4.031562868 3.91706933 +Salicylic acid 3.925518082 4.035195971 4.5883271 3.847884613 3.695890564 4.100362812 4.158632572 4.002481235 3.648724074 5.823615583 3.769767338 3.415179194 4.219493821 4.86066326 3.347440671 4.055732504 3.023362123 2.536248816 4.21241967 3.716968204 3.487607924 4.264724228 3.360201611 3.664865648 4.470893181 3.491812176 2.953202863 4.047609223 3.157043077 3.083276313 4.095700175 4.5559707 3.734333775 4.028777085 3.093673202 1.444256034 3.099840132 2.801124401 5.137744645 3.827829519 3.57803436 3.260438716 3.193100994 5.509455669 3.205288246 3.283103731 3.345729541 2.92740373 3.167156178 3.41093249 3.398235016 2.303975215 4.155495144 3.446519964 5.204929441 2.796690621 2.358265196 4.189447187 4.97979158 3.42623018 3.866853177 3.18358818 3.705148602 3.133948316 4.024278085 3.14078385 3.597403714 3.712374012 4.674007316 4.765613289 3.918148547 3.557964947 4.385415488 4.133747631 2.55548391 3.074524137 3.431348839 4.492914216 4.202071133 3.495335135 3.967792187 3.217560367 3.156421888 2.810789538 3.363505468 2.850465711 3.591907073 3.14452569 4.146763047 2.486982493 3.268661585 4.782400902 4.28960336 3.621119394 4.034275993 2.752368019 2.932808434 3.234499307 3.069526304 3.900218887 3.179726265 4.894320537 4.267031816 3.697107945 3.473474581 4.087165274 4.102824906 3.473900212 5.288672554 3.72875648 3.745443367 4.428919726 3.948154133 3.774784129 4.272672814 3.946919194 3.96680245 3.259699189 3.03068318 2.559535824 3.664928793 2.846839322 3.473221379 4.113499328 4.409442284 3.861618963 3.539470123 4.517628785 3.986443681 4.237410931 3.184097302 4.003168096 4.847979347 2.79880742 3.335411274 3.444641282 3.844077484 3.993723664 3.528890153 4.54719652 3.85537092 2.99748052 4.245642544 4.029724291 4.146009191 4.239040747 3.995450891 3.964939957 4.035283383 3.193018683 3.022493223 3.500831612 3.737490371 3.86367482 4.566501818 4.106954951 3.657577566 3.809355699 4.021846494 4.267287531 4.674386362 4.309696625 3.650610964 2.916432599 3.422667166 3.056954892 3.489730344 3.311029341 4.05815664 4.082048214 4.184269525 3.558799239 3.185054421 3.420641151 3.904303363 3.73329128 3.738333835 2.359633687 4.000295019 2.782454862 4.045779722 4.275853474 3.868478396 +Sebacic acid 4.298555268 4.316858535 4.387094407 4.026013055 4.516984982 4.547072723 4.282560639 4.670899734 5.017336121 4.563748127 4.553187929 4.346599872 4.261236226 4.378770052 4.542229999 4.491316482 4.413607967 4.651304602 4.428966572 4.665731364 4.245685996 4.988373031 4.405413172 4.257716618 4.315631146 4.706686729 4.108902479 4.2357287 4.481226924 4.467081517 3.928407937 4.19931723 4.398839515 4.186042285 4.358087765 4.09499758 4.494340852 3.749516871 4.599855351 4.327760827 4.288708933 3.627599004 4.087643961 4.262129304 4.530826915 4.563930328 4.224525709 4.461182329 4.47916709 4.789513778 4.405070067 4.422549994 4.402651381 4.623782724 4.614527744 4.448409677 3.84157317 4.557315869 4.400956333 4.417914886 5.026830525 4.300994082 4.361824305 4.486165102 4.561142729 4.707734755 4.837446902 4.5223813 4.323099623 4.424828039 4.712575316 4.469480349 4.684188393 4.510145229 4.771669607 4.334306898 4.174608134 4.33760734 4.498937684 4.798892867 4.221297407 4.29301081 4.546123748 4.582348037 4.350395865 4.309700108 4.581973598 4.340437115 4.494844122 4.148700028 4.371509884 4.26766615 4.725835844 5.056952271 4.736886676 4.602653547 4.223366428 4.308148897 5.07037142 4.951851542 4.480412831 4.681173361 4.54094933 4.665003005 4.449876138 4.8753044 4.62959568 4.30576659 4.762041403 4.672347447 4.207255542 4.227813115 4.411994843 4.700513714 4.672484549 4.539954799 4.209507941 4.273936188 4.727028085 4.684662705 4.913020345 4.574709256 4.268849413 4.538584409 4.967562478 4.428501974 4.354777856 4.563733674 4.155158823 3.961840024 4.425254906 4.483130973 4.57515467 4.234613955 4.37584757 4.188007471 4.658944933 5.000679498 4.273578987 4.746413745 4.501040047 4.739362016 4.208149194 4.547150173 4.439019594 4.668770636 4.984581049 4.740483592 4.651999841 4.336164594 4.290369822 4.200108987 4.28154867 4.260287805 4.468531839 4.369895939 4.684927562 4.134826991 4.097824073 4.646122812 4.610300162 4.463753404 4.479189993 4.497785148 4.495440985 4.248585163 4.675045099 4.755728353 4.864248932 4.755550339 4.440132536 4.468152889 4.235826268 4.05616641 4.561905501 4.759717692 4.401025762 4.512930545 4.512006366 4.880794684 4.335057688 4.650956667 4.544485632 +Suberic acid 4.283357894 4.521645928 4.159624866 4.125570405 4.452634104 4.53542272 4.099827742 4.381655452 4.351379191 4.424450713 4.46091251 4.02922461 4.071142157 4.219656604 4.314138133 4.422525911 4.301566401 4.702656971 4.221069832 4.408334443 4.618071858 4.604806366 4.474656029 4.518038557 4.449238781 4.379907286 4.180994998 4.24743405 4.323730427 4.230315656 4.065658453 4.215773586 4.017466815 4.021412937 4.337847427 4.207433299 4.500680389 3.986565698 4.34660985 4.413725123 3.718601747 4.04859078 4.305140761 3.918934467 4.433824104 4.095601961 4.338914485 4.558247614 4.251144575 4.586909006 4.429677472 4.145296378 4.286177418 4.387352863 3.739471886 4.517958886 4.0888315 4.38195026 4.163649178 4.127921884 4.446732967 4.127805755 4.327475574 4.18607893 3.780536407 4.255501014 4.810679271 4.143086489 4.336259615 4.090909391 4.64632557 4.241134282 4.638210027 4.594096662 4.458397522 4.24102841 4.08455917 4.274537248 4.53499753 4.839944827 4.082757564 4.091058902 4.498809516 4.149499948 4.650827377 4.505248625 4.316351258 4.428941768 4.42095798 4.482573305 4.615800502 4.471119379 4.085379987 4.684071044 4.605139274 4.57388834 4.11184204 4.256323914 4.427305825 4.405496322 4.416475521 4.079785405 4.621433862 4.56053546 4.224083556 4.182786195 4.424640676 4.217595923 4.39235046 4.268952132 4.198375976 4.20385148 4.796664784 4.466524665 4.290878924 4.430714146 4.643137724 4.219308308 4.689338882 4.633036853 4.910510683 4.227852375 4.329125735 4.486979266 4.471815393 4.758771852 4.595374643 4.578410022 4.468391436 4.483679958 4.289919674 4.455207449 4.545546844 4.820239703 4.233971613 4.405340393 4.386853073 4.759883447 4.473540717 4.48025737 4.14554037 4.208657553 4.248730203 4.630179802 4.461024268 4.473196933 4.999889118 4.529494274 4.789214186 4.467935305 4.338446917 3.986306592 4.289727745 4.240604933 4.320078038 4.579158859 4.495738561 4.294238643 4.386724192 4.761007734 4.72756778 4.521800213 4.295974777 4.839379318 4.572440585 4.919904931 4.601706443 4.172027387 4.506486466 4.663169002 3.926062879 4.144213768 4.043683878 3.879728396 4.459115581 4.381787149 4.058095437 4.502549607 4.342747471 4.839935036 4.511889823 4.809278489 4.691557399 +Sulfosalicylic acid isomer 4.724542627 3.968790602 3.9465924 3.560990024 4.320034402 4.480640221 4.211068943 4.034459114 4.629955847 4.300503931 4.297629557 4.672109302 4.421392738 4.309183112 4.3052094 3.795517328 3.950070377 3.782221441 4.317349501 4.646520241 3.973993945 4.329854558 3.850695754 4.013830242 3.930330096 4.027441334 3.877227437 3.883969386 4.522357155 3.975774901 3.248754713 4.362800427 4.536878079 4.101913236 4.77923668 4.034839629 4.020783746 3.433093634 4.738648985 3.870442402 4.216698732 4.152979546 4.022790993 4.297088453 4.418675188 4.673908706 4.044239008 4.322499023 4.801396418 4.62967226 4.176507216 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acid 3.409692231 4.76682715 3.407598479 4.522244489 4.296404399 3.764092383 3.774824162 3.808102913 3.432094679 4.446872148 4.445913188 4.281855767 3.658976449 4.10742413 4.782742283 3.902947178 4.352986917 3.922518416 4.792640591 4.7130064 4.775549554 4.314276383 4.524298603 3.266369759 3.316867231 3.98703248 4.350958894 4.834671632 4.183090859 3.476357402 4.674144362 3.979174548 3.129741437 3.711235728 3.953804935 3.729236411 4.806873148 5.140741291 4.910238703 3.647228472 4.162891616 3.91656121 4.417539751 4.538472946 3.241557054 3.778427546 4.411022606 3.224452512 4.284461804 5.186691827 4.972021339 3.916100173 3.124347515 3.978409859 3.583779397 3.741257545 4.567627453 3.221242537 4.326710362 4.370758252 4.383634482 4.572763006 5.427828111 3.642881081 4.977837767 4.311901247 4.124769879 5.292343344 4.450814633 3.961743137 5.431656591 3.346076037 4.694419448 3.781447914 3.440547537 4.140770166 4.664812253 5.533925973 4.812596681 3.411608069 4.302627273 4.312603387 4.637764867 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3.855743906 4.787783735 4.475329881 3.752100398 5.017327315 3.775618023 4.386972216 4.139479617 3.277416376 4.203351988 4.55419899 4.940289797 4.312073933 3.918488398 4.30063083 4.596593291 3.849001685 4.421325295 3.815838717 3.630181323 4.099747386 4.669516265 4.320040956 3.51232356 3.643667331 4.501707389 3.785725666 4.193790227 4.362347479 4.311563847 3.897825606 4.235179781 4.277917824 4.579203862 4.200697794 4.810679885 3.178585853 4.073177661 4.528467984 4.418014047 4.563616082 4.21196492 4.407261536 4.938480864 4.039147116 3.693646204 4.710953791 3.754790702 4.160458153 4.054228609 4.550357014 4.137806433 3.885262098 3.941400814 4.147122328 4.09324887 4.792876121 3.609287656 3.82766728 3.981234981 4.144639893 3.85239035 4.0825432 3.004202062 3.876685165 3.705887117 5.048805496 4.856837223 4.746656011 4.478565952 3.803336835 3.694623926 4.870270741 4.821400085 5.202148069 4.258171216 4.332585144 3.875727141 4.033591789 4.473362975 4.272841414 4.326091996 5.126575756 4.370851213 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4.435223895 4.620595793 4.578777899 4.393555171 4.585059966 4.452743756 4.4321268 4.202907407 4.513644747 4.304526526 4.468465885 4.646686653 4.42680567 4.37927932 4.907265664 4.119344288 4.724543017 4.361924746 4.275842717 4.44911699 4.24966425 4.108964537 4.593140705 4.451319279 4.281276962 4.141019312 4.565297616 4.708509693 5.121321992 4.697802032 4.284989455 4.287321075 4.30616777 4.113395415 4.251029927 4.480673553 4.724307576 4.301950391 4.262383161 4.12529641 4.202929034 4.21232733 4.278974312 4.267965681 4.303580459 4.552510385 4.363657314 4.27163218 4.642877753 4.703771355 4.517390792 +Tryptophan 4.006518145 4.421590182 4.438305654 4.542105055 4.217120084 4.558530841 4.594285494 4.602582155 3.755448638 4.083327977 4.467260181 4.284253921 4.452736695 4.446745751 4.406250496 4.456603341 4.20467154 4.175133053 4.6988231 4.216690457 3.910997629 4.066861191 3.853908267 4.695474358 4.764997907 3.844000704 4.420374814 4.698198386 4.521445049 4.366663903 4.385478917 4.392199746 4.211792156 4.095357552 3.94274881 3.756232105 4.121063743 4.156756006 4.138501463 4.011422868 4.253853088 4.0396714 4.3676362 3.998399116 4.374581498 4.112124927 4.429130327 4.144981471 4.183132004 4.330408034 4.250363737 3.93164585 4.10717991 4.331926998 4.449487538 4.632162155 4.191232135 4.452904661 4.448646469 4.653087422 4.789200277 4.040434369 4.701754649 4.177189259 4.556233089 4.080013895 4.454273054 4.442816755 3.890305772 4.715000449 3.477374706 4.138223864 4.366033195 4.591547913 4.299657277 4.160235652 4.120551464 4.790969937 4.480853062 4.48320933 4.478147668 4.389225818 4.324417293 4.295483557 4.169535669 3.583912128 4.228694252 4.501577773 3.967997274 3.757025058 4.771293412 4.714692339 4.492840968 4.519807664 4.567994119 4.008612707 4.40410005 4.752453045 4.759380991 4.309832422 4.394063032 4.237659167 4.568966709 4.398508214 4.756375291 4.168442308 4.677272939 3.978031284 4.663793577 4.674684628 4.298287976 4.364220357 4.333705715 4.252375568 4.460680174 4.511418991 4.312606536 4.320831296 4.129001852 4.263505413 4.704249397 4.526287391 4.471569145 4.383089254 4.105092009 4.428899202 3.467422776 4.34639618 3.997745312 4.223471472 4.412224645 4.256111314 3.864810023 4.34681087 4.523609898 4.092748709 4.458011022 4.535423092 3.965900639 4.222450568 4.716494414 4.364600597 4.425823439 4.584698587 4.327148979 4.229307543 4.694991016 3.804089921 4.263901695 4.507756435 4.436409541 4.127606922 4.532252064 4.070376229 4.604743245 4.600031277 4.103990486 4.09763683 4.242916532 4.233038844 5.044019048 4.491745119 4.871133581 3.90322846 4.203132965 4.609026883 4.328277289 4.500697925 4.534672662 4.110936043 4.550227727 4.185437714 4.416729048 4.076709694 4.516014135 4.342583031 4.448587677 4.35091576 4.123865415 4.044296166 3.99916971 4.6873815 4.495757177 +Valerylglycine isomer 1 4.016260966 3.881005467 4.187176209 4.147544157 4.10449814 4.065452493 4.195771335 4.365553185 4.221221437 4.048706906 4.662549001 4.512595612 4.309422115 4.116851447 4.286686806 4.072967385 4.261706936 4.113702658 4.726028449 4.634412635 4.087797642 4.353756472 4.297211714 3.930559687 4.14833566 3.867298004 4.393248184 3.920066317 4.051276242 4.064649411 4.089873573 4.379006337 4.257290867 3.946490611 4.139446873 3.802748605 4.094913988 4.128372529 4.080243278 3.934470169 4.338898054 4.29544982 4.123837747 4.018987536 3.972859303 4.518104281 4.426399478 4.039166596 4.398027926 4.567846669 3.882498396 4.456261633 4.305525218 4.501831402 4.535017824 3.690047373 4.424362946 4.705606934 4.123640663 4.318823951 4.345941723 4.326056957 4.261045783 4.463031674 4.487175686 4.739448228 4.485993002 4.605754206 4.188100764 4.345645845 4.502777005 4.676812618 4.590849327 4.578742449 4.498112109 4.209994056 4.489593095 5.105139235 4.335035952 4.512776609 3.819530946 4.239369153 4.345227856 4.438637985 4.151023539 4.069495644 4.001636171 4.289563059 4.44463779 4.332423245 4.42209126 4.158625045 4.140618014 4.737429181 4.605328542 4.770893466 4.177843226 4.38072755 4.384436576 4.3036776 4.277542571 4.45586256 4.799206287 4.345462192 4.604132752 4.295548881 4.331294808 4.403530577 4.124398366 4.190615061 3.768626221 3.967950268 4.365055601 4.639460672 4.25929984 4.526081835 4.065621299 4.4578692 4.24011565 4.603380032 3.977609797 4.514553432 4.613591421 4.71347876 4.542861335 4.261765774 4.564014341 4.249556733 4.485123192 4.913916221 4.599588909 4.382972992 4.232318164 4.216276302 4.567372109 4.52031209 4.301255404 4.528325901 3.983551093 4.347386257 4.408110607 4.731154051 4.355978564 4.668527874 4.830977039 4.524930045 4.38520582 4.365996623 4.599009189 4.450875729 4.519916222 4.609242596 4.554090331 4.255125993 4.583035562 4.362465329 4.351628819 4.730888095 4.547088843 4.345854504 4.568109389 4.327210176 4.369962576 4.527475795 4.479201193 4.516097677 4.235344227 3.519476484 4.622131561 4.470330451 4.672129338 3.958931766 4.375629967 4.555918016 4.40903929 4.015765819 4.708088568 4.259459416 4.158079759 3.928620189 4.739685824 4.439139434 4.470200623 +Valerylglycine isomer 2 3.889078716 4.181765852 4.254694804 4.290660491 4.138196474 4.300929631 4.267335235 4.273554372 4.026459018 4.117726076 4.391506546 4.327061846 4.319591936 3.959436787 4.302327307 4.111199307 4.234801947 4.405743336 4.782640641 4.475097443 3.950485409 4.579432672 4.271695364 4.182347358 4.34619879 4.069431557 4.388545701 4.241584222 4.191744654 4.160850517 4.43226049 4.330382886 4.100121431 4.320047243 4.239744811 4.150606181 4.124659917 4.375400222 4.251030211 3.777775091 4.361487807 4.082842319 4.083917302 4.325269835 4.010354674 4.462516251 4.472209609 4.259480191 4.392390039 4.395272253 4.305664387 4.179207569 4.396834579 4.31087313 4.419271137 4.039056214 4.393125083 4.675851363 4.364602525 4.466913655 4.481694872 4.318407645 4.289313676 4.446749448 4.571755159 4.580876703 4.472186105 4.571326085 4.256571368 4.39667478 4.528005839 4.541201304 4.406940498 4.545197346 4.391907474 4.344684431 4.477778512 4.450207826 4.417370227 4.386250441 4.085408476 4.379901509 4.215423793 4.406536979 4.163083399 3.963043381 4.187628652 4.320252412 4.545904132 4.157495172 4.5392129 4.355912516 4.32104914 4.595052116 4.387708897 4.434185544 4.060156974 4.416837064 4.417398742 4.332046944 4.248920107 4.318558306 4.675950075 4.188599527 4.654017827 4.398818689 4.448725636 4.565013209 4.273248747 4.353604308 4.056089953 4.261860182 4.366973197 4.451823465 4.375387491 4.392784813 4.187746104 4.182184758 4.06300237 4.433683963 4.494079796 4.423765189 4.646938456 4.487248568 4.175523204 4.322262883 4.314792833 4.211783408 4.348925516 4.245849039 4.482311354 4.365509618 4.44930672 4.232880823 4.441521421 4.563517091 4.331946693 4.200062175 4.208486129 4.241824508 4.445903314 4.60948463 4.517829053 4.578649469 4.916165933 4.654804445 4.551715167 4.291265754 4.874321475 4.400847348 4.38994431 4.303778936 4.373744009 4.302854884 4.598405731 4.568087675 4.461992655 4.464836218 4.625734497 4.584892798 4.662890116 4.339637524 4.497000889 3.983841809 4.283440095 4.488303133 4.296996312 4.19346948 4.727898398 4.28073709 4.513542781 4.421895016 4.313514034 4.453121704 4.303450906 4.055802163 4.602680714 4.27076319 4.224132258 4.276186679 4.652756637 4.634338821 4.47194762 +Xanthosine 4.075879575 4.195761901 4.12449321 4.2502583 4.361708565 4.199196067 4.196265732 4.404987211 4.41064782 4.175794892 4.258855541 4.172714224 4.016015657 4.100203052 4.384366912 4.112921255 4.399534645 4.332193324 4.208322622 4.379464496 4.265560718 4.418307991 4.087210986 4.354190761 3.978396839 4.172345295 4.106312026 4.113942504 4.558528094 4.405650867 3.683591924 4.26118478 4.282118008 3.858642232 4.299616596 4.314749151 4.065692925 4.144560403 4.103564195 3.790628566 4.416095358 3.700313782 4.265516105 4.289286398 4.302147514 4.38354181 4.218737122 4.241238791 4.415874314 4.120532172 4.291457181 4.432756525 4.239834416 4.385267423 4.203494903 4.352140139 4.353667915 4.211041989 4.471329543 4.407096124 4.335026554 4.295258417 4.360194162 4.244628342 4.523107299 4.680727647 4.380119407 4.50434686 4.101784524 4.190726746 4.702793616 4.283539498 4.491848445 4.628062354 4.405671691 4.158371484 4.227722032 4.320367885 4.415241512 4.640270467 4.21985738 4.150109329 4.265318291 4.540761333 4.261018241 4.151723361 4.259370091 4.393426673 4.870015557 4.19378655 4.10780659 4.016284523 4.107217721 4.31688128 4.49131669 4.562464053 4.50079102 4.281917446 4.487327505 4.133987874 4.186924379 4.447610934 4.384756495 4.455984384 4.431190839 4.272439619 4.515910771 4.35224905 4.249140203 4.126305817 4.025207129 4.144468584 4.370255637 4.480739473 4.363577911 4.194958282 3.950238979 4.197796158 4.489707246 4.395211284 4.589147194 4.410919138 4.26922062 4.315277915 4.516084092 4.26149305 5.535146698 4.244361054 4.422768199 4.078743662 4.434466561 4.090579617 4.085780689 4.48828568 4.610716761 4.159093884 4.139057245 3.674563769 4.65106654 4.176384186 4.301494215 4.241053606 3.94529113 4.123354762 3.765637618 4.203290621 4.40791255 4.150929571 4.289863493 4.178743871 4.123566885 4.345336878 4.279958081 4.063705348 4.069319014 4.200426656 4.00966354 4.200744339 4.061326655 4.093155495 4.514761467 4.227698791 4.527880359 4.507718263 4.375752047 4.28503905 4.235141509 4.534792548 4.394130646 4.523847631 4.352227778 4.233160334 4.253659257 4.031631259 4.426082168 4.500371235 4.186340083 4.629825565 4.408696151 4.3878006 4.256140724 4.487781609 4.222953354 diff -r da272496b32d -r fa173e12e185 runit/sacurine/sampleMetadata.tsv --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/runit/sacurine/sampleMetadata.tsv Sat Aug 06 12:07:13 2016 -0400 @@ -0,0 +1,184 @@ + age bmi gender +HU_011 29 19.75 M +HU_014 59 22.64 F +HU_015 42 22.72 M +HU_017 41 23.03 M +HU_018 34 20.96 M +HU_019 35 23.41 M +HU_020 59 17.1 M +HU_021 34 23.36 M +HU_022 51 28.23 F +HU_023 51 29.55 M +HU_024 57 29.86 M +HU_025 53 21.6 M +HU_026 34 23.46 F +HU_027 37 24.82 M +HU_028 41 23.92 F +HU_029 37 27.78 M +HU_030 49 25.88 M +HU_031 25 20.76 M +HU_032 38 24.09 F +HU_033 44 18.36 F +HU_034 52 23.37 M +HU_035 37 20.7 F +HU_036 47 29.51 M +HU_037 35 25.62 M +HU_038 52 22.72 M +HU_039 45 24.9 M +HU_040 24 26.54 M +HU_041 28 23.67 M +HU_042 36 19.75 M +HU_043 42 29.04 M +HU_044 57 25.46 F +HU_045 46 20.81 F +HU_046 35 24.84 M +HU_047 43 25 F +HU_048 39 19.49 F +HU_049 50 27.85 M +HU_050 30 24.21 M +HU_051 24 23.23 F +HU_052 51 20.06 F +HU_053 49 25.88 M +HU_054 29 20.76 M +HU_055 58 24.89 F +HU_056 41 21.15 M +HU_057 57 27.16 M +HU_058 45 26.7 M +HU_060 55 28.72 F +HU_061 44 25.35 F +HU_062 34 22.22 M +HU_063 35 21.01 F +HU_064 32 21.94 F +HU_065 54 21.87 M +HU_066 25 22.53 F +HU_067 40 19.31 F +HU_068 37 27.22 F +HU_069 39 24.38 M +HU_070 58 18.71 M +HU_072 47 27.13 M +HU_073 35 25.38 M +HU_074 42 20.94 F +HU_075 38 21.05 M +HU_076 47 26.7 M +HU_077 27 21.15 M +HU_078 46 25.18 M +HU_079 47 23.55 M +HU_080 21 19.72 F +HU_081 25 17.84 F +HU_082 49 23.15 M +HU_083 50 29.76 M +HU_084 62 23.8 F +HU_085 23 22.86 M +HU_086 33 23.51 M +HU_087 38 23.8 F +HU_088 50 21.78 F +HU_089 31 23.7 M +HU_090 46 19.79 M +HU_091 61 26.12 M +HU_092 40 21.83 M +HU_093 53 21.71 M +HU_094 32 23.29 M +HU_095 27 27.33 M +HU_097 50 26.78 M +HU_098 46 20.45 M +HU_099 23 21.3 M +HU_100 47 21.22 F +HU_101 39 23.7 M +HU_102 59 24.03 F +HU_103 49 26.79 M +HU_105 47 22.96 M +HU_106 42 27.34 M +HU_107 46 24.22 M +HU_108 25 23.81 M +HU_109 32 22.68 M +HU_110 50 20.9 F +HU_112 55 25.36 M +HU_113 44 23.05 M +HU_114 58 29.38 M +HU_115 46 27.24 F +HU_116 28 20.96 F +HU_117 24 22.86 M +HU_118 30 21.64 F +HU_119 50 24.44 F +HU_120 32 23.88 F +HU_121 26 20.57 M +HU_122 48 23.03 M +HU_123 49 24.39 M +HU_124 34 22.22 M +HU_125 58 25.47 M +HU_126 45 24.7 M +HU_127 45 25.62 M +HU_129 47 29.32 M +HU_130 33 26.06 M +HU_131 42 23.12 M +HU_132 38 26.67 F +HU_133 53 25.43 M +HU_134 48 22.89 M +HU_135 31 24.93 M +HU_136 52 20.81 F +HU_137 28 22.22 M +HU_138 42 21.88 M +HU_139 47 23.03 M +HU_140 49 26.59 M +HU_142 25 20.98 M +HU_143 52 23.15 F +HU_144 38 29.54 M +HU_145 27 29.09 M +HU_146 42 24.21 M +HU_147 60 31.74 M +HU_148 55 30.48 F +HU_149 35 19.49 F +HU_150 49 27.24 F +HU_152 26 17.58 F +HU_154 35 27.71 F +HU_155 48 20.45 F +HU_156 36 16.85 F +HU_157 43 21.95 F +HU_158 50 25.48 F +HU_159 37 21.72 F +HU_160 31 24.17 F +HU_162 50 29.03 F +HU_163 49 23.15 F +HU_164 45 25.63 F +HU_166 40 19.72 F +HU_167 55 20.57 F +HU_168 37 20.76 F +HU_169 53 19.14 F +HU_170 50 24.61 F +HU_171 29 21.37 F +HU_172 55 21.36 F +HU_173 55 20.28 F +HU_174 42 31.64 F +HU_175 35 21.26 F +HU_177 59 28.58 F +HU_179 33 26.57 F +HU_180 53 23.74 F +HU_181 49 22.46 F +HU_182 43 23.74 F +HU_183 46 19.13 F +HU_184 37 25.33 F +HU_185 42 21.09 F +HU_186 44 22.1 F +HU_187 21 19.95 F +HU_188 22 24.22 F +HU_189 39 19.43 F +HU_190 28 25.93 M +HU_191 36 26.12 M +HU_192 31 24.22 M +HU_193 35 21.78 F +HU_194 40 28.04 F +HU_195 26 18.42 F +HU_196 27 21.1 F +HU_197 26 20.72 M +HU_198 35 22.98 M +HU_199 33 21.04 M +HU_200 46 23.89 M +HU_201 34 20.24 M +HU_202 42 28.06 M +HU_203 25 19.95 F +HU_204 31 29.06 M +HU_205 33 28.37 M +HU_206 45 22.15 F +HU_207 33 19.47 F +HU_208 27 18.61 F +HU_209 17.5 21.48 F diff -r da272496b32d -r fa173e12e185 runit/sacurine/variableMetadata.tsv --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/runit/sacurine/variableMetadata.tsv Sat Aug 06 12:07:13 2016 -0400 @@ -0,0 +1,110 @@ + msiLevel hmdb chemicalClass +(2-methoxyethoxy)propanoic acid isomer 2 Organi +(gamma)Glu-Leu/Ile 2 AA-pep +1-Methyluric acid 1 HMDB03099 AroHeP:Xenobi +1-Methylxanthine 1 HMDB10738 AroHeP +1,3-Dimethyluric acid 1 HMDB01857 AroHeP +1,7-Dimethyluric acid 1 HMDB11103 AroHeP +2-acetamido-4-methylphenyl acetate 2 AroHoM +2-Aminoadipic acid 1 HMDB00510 AA-pep +2-Hydroxybenzyl alcohol 1 HMDB59709 AroHoM +2-Isopropylmalic acid 1 HMDB00402 Organi +2-Methylhippuric acid 1 HMDB11723 AA-pep:AcyGly +2,2-Dimethylglutaric acid 1 Lipids +3-Hydroxybenzyl alcohol 1 HMDB59712 AroHoM +3-Hydroxyphenylacetic acid 1 HMDB00440 AroHoM +3-Indole carboxylic acid glucuronide 2 HMDB13189 Carboh +3-Methyl-2-oxovaleric acid 1 HMDB00491 Lipids +3-Methylcrotonylglycine 1 HMDB00459 AA-pep:AcyGly +3,3-Dimethylglutaric acid 1 HMDB02441 Lipids +3,4-Dihydroxybenzeneacetic acid 1 HMDB01336 AroHoM +3,5-dihydroxybenzoic acid/3,4-dihydroxybenzoic acid 2 AroHoM +3,7-Dimethyluric acid 1 HMDB01982 AroHeP +4-Acetamidobutanoic acid isomer 2 2 Lipids +4-Acetamidobutanoic acid isomer 3 2 Lipids +4-Hydroxybenzoic acid 1 HMDB00500 AroHoM +4-Methylhippuric acid/3-Methylhippuric acid 1 AA-pep:AcyGly +5-Hydroxyindoleacetic acid 1 HMDB00763 AroHeP +5-Sulfosalicylic acid 1 HMDB11725 AroHoM +6-(2-hydroxyethoxy)-6-oxohexanoic acid 2 Organi +6-(carboxymethoxy)-hexanoic acid 2 Organi +9-Methylxanthine 2 HMDB59716 AroHeP +Acetaminophen glucuronide 1 HMDB10316 Carboh +Acetylphenylalanine 1 HMDB00512 AA-pep +alpha-N-Phenylacetyl-glutamine 1 HMDB06344 AA-pep +Aminosalicyluric acid 2 AA-pep:AcyGly +Asp-Leu/Ile isomer 1 2 AA-pep +Asp-Leu/Ile isomer 2 2 AA-pep +Aspartic acid 1 HMDB00191 AA-pep +Azelaic acid 1 HMDB00784 Organi +Benzoic acid isomer 2 AroHoM +Chenodeoxycholic acid isomer 2 Lipids:Steroi +Cinnamoylglycine 1 HMDB11621 AA-pep:AcyGly +Citric acid 1 HMDB00094 Organi +Dehydroepiandrosterone 3-glucuronide 1 HMDB10348 Lipids:Steroi +Dehydroepiandrosterone sulfate 1 HMDB01032 Lipids:Steroi +Deoxyhexose 1 HMDB00849 Carboh +Dimethylguanosine 2 HMDB04824 Nucleo +FMNH2 2 HMDB01142 AroHeP +Fumaric acid 1 HMDB00134 Lipids +Gentisic acid 1 HMDB00152 AroHoM +Glu-Val 2 HMDB59717 AA-pep +Gluconic acid and/or isomers 2 Carboh +Glucuronic acid and/or isomers 2 Carboh +Glyceric acid 1 HMDB00139 Carboh +Glycocholic acid isomer 2 2 Lipids:Steroi +Glycocholic acid isomer 3 2 Lipids:Steroi +Heptylmalonic acid 2 HMDB59719 Lipids +Hexanoylglycine 1 HMDB00701 AA-pep:AcyGly +Hippuric acid 1 HMDB00714 AA-pep:AcyGly +Hydroxybenzyl alcohol isomer 2 AroHeM +Hydroxyphenyllactic acid 1 HMDB00755 AroHoM +Hydroxysuberic acid isomer 1 2 Organi +Hydroxysuberic acid isomer 2 2 Organi +Isovalerylalanine isomer 2 AA-pep +Ketoleucine 1 HMDB00695 Lipids +Kynurenic acid 1 HMDB00715 AA-pep +Malic acid 1 HMDB00156 Organi +Methoxysalicylic acid isomer 2 AroHoM +Methyl (hydroxymethyl)pyrrolidine-carboxylate/Methyl (hydroxy)piperidine-carboxylate 2 AA-pep +Methylinosine 2 Nucleo +Mevalonic acid isomer 1 2 Organi +Monoethyl phthalate 2 HMDB02120 AroHoM:Xenobi +N-Acetyl-aspartic acid 1 HMDB00812 AA-pep +N-Acetylisoleucine 1 AA-pep +N-Acetylleucine 1 HMDB11756 AA-pep +N-Acetyltryptophan 1 HMDB13713 AA-pep +N-Acetyltryptophan isomer 3 2 AA-pep +N2-Acetylaminoadipic acid 2 AA-pep +N4-Acetylcytidine 1 HMDB05923 Nucleo +Nicotinuric acid isomer 2 AA-pep +Ortho-Hydroxyphenylacetic acid 1 HMDB00669 AroHoM +Oxoglutaric acid 2 HMDB00208 Organi +p-Anisic acid 1 HMDB01101 AroHoM +p-Hydroxyhippuric acid 2 HMDB13678 AA-pep:AcyGly +p-Hydroxymandelic acid 1 HMDB00822 AroHoM +p-Hydroxyphenylacetic acid 1 HMDB00020 AroHoM +Pantothenic acid 1 HMDB00210 AliAcy +Pentose 2 Carboh +Phe-Tyr-Asp (and isomers) 2 AA-pep +Porphobilinogen 1 HMDB00245 Organi +Pyridoxic acid isomer 1 2 AroHeM +Pyridylacetylglycine 2 HMDB59723 AA-pep:AcyGly:Xenobi +Pyrocatechol sulfate 2 HMDB59724 AroHoM +Pyroglutamic acid 1 HMDB00267 AliHeM +Pyrroledicarboxylic acid 2 AroHeM +Pyruvic acid 1 HMDB00243 Organi +Quinic acid 1 HMDB03072 AliHoM +Salicylic acid 1 HMDB01895 AroHoM:Xenobi +Sebacic acid 1 HMDB00792 Organi +Suberic acid 1 HMDB00893 Organi +Sulfosalicylic acid isomer 2 AroHoM +Taurine 1 HMDB00251 Organi +Testosterone glucuronide 2 HMDB03193 Lipids:Steroi +Tetrahydrohippuric acid 2 AA-pep:AcyGly +Threo-3-Phenylserine 1 HMDB02184 AA-pep +Threonic acid/Erythronic acid 2 Carboh +Tryptophan 1 HMDB00929 AA-pep +Valerylglycine isomer 1 2 AA-pep:AcyGly +Valerylglycine isomer 2 2 AA-pep:AcyGly +Xanthosine 1 HMDB00299 Nucleo diff -r da272496b32d -r fa173e12e185 runit/sacurineTest/dataMatrix.tsv --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/runit/sacurineTest/dataMatrix.tsv Sat Aug 06 12:07:13 2016 -0400 @@ -0,0 +1,110 @@ + HU_011 HU_014 HU_015 HU_017 HU_018 HU_019 HU_020 HU_021 HU_022 HU_023 HU_024 HU_025 HU_026 HU_027 HU_028 HU_029 HU_030 HU_031 HU_032 HU_033 HU_034 HU_035 HU_036 HU_037 HU_038 HU_039 HU_040 HU_041 HU_042 HU_043 HU_044 HU_045 HU_046 HU_047 HU_048 HU_049 HU_050 HU_051 HU_052 HU_053 HU_054 HU_055 HU_056 HU_057 HU_058 HU_060 HU_061 HU_062 HU_063 HU_064 HU_065 HU_066 HU_067 HU_068 HU_069 HU_070 HU_072 HU_073 HU_074 HU_075 HU_076 HU_077 HU_078 HU_079 HU_080 HU_081 HU_082 HU_083 HU_084 HU_085 HU_086 HU_087 HU_088 HU_089 HU_090 HU_091 HU_092 HU_093 HU_094 HU_095 HU_097 HU_098 HU_099 HU_100 HU_101 HU_102 HU_103 HU_105 HU_106 HU_107 HU_108 HU_109 HU_110 HU_112 HU_113 HU_114 HU_115 HU_116 HU_117 HU_118 HU_119 HU_120 HU_121 HU_122 HU_123 HU_124 HU_125 HU_126 HU_127 HU_129 HU_130 HU_131 HU_132 HU_133 HU_134 HU_135 HU_136 HU_137 HU_138 HU_139 HU_140 HU_142 HU_143 HU_144 HU_145 HU_146 HU_147 HU_148 HU_149 HU_150 HU_152 HU_154 HU_155 HU_156 HU_157 HU_158 HU_159 HU_160 HU_162 HU_163 HU_164 HU_166 HU_167 HU_168 HU_169 HU_170 HU_171 HU_172 HU_173 HU_174 HU_175 HU_177 HU_179 HU_180 HU_181 HU_182 HU_183 HU_184 HU_185 HU_186 HU_187 HU_188 HU_189 HU_190 HU_191 HU_192 HU_193 HU_194 HU_195 HU_196 HU_197 HU_198 HU_199 HU_200 HU_201 HU_202 HU_203 HU_204 HU_205 HU_206 HU_207 HU_208 HU_209 +(2-methoxyethoxy)propanoic acid isomer 3.019766011 3.81433889 3.51969148 2.56218265 3.781921607 4.161073524 3.199174022 3.378109516 3.26452758 3.787490017 5.36371403 3.202345706 3.980345369 3.020293232 5.083462878 3.388718935 3.445549982 1.27650453 3.738547491 1.253594534 3.232847813 4.559559002 4.075948481 2.570748216 4.117811641 5.038208548 4.394350472 3.665845239 3.42296993 3.74546685 3.110957103 4.252742233 4.296284046 2.995377877 3.389971588 5.349114655 5.813374487 4.304743135 1.435768568 5.369591232 3.809431106 3.0110849 1.321147859 3.401176446 3.506978677 5.24237122 3.416889621 3.415584225 3.887678774 3.555974489 3.710985751 4.232236312 3.803661779 4.379572071 3.938310455 1.376325833 3.390271579 5.215817481 4.351838419 3.714724817 3.529736242 3.862848205 3.383427403 3.661146136 4.112188079 4.249731699 4.765467314 3.51532253 4.155850086 4.045784307 4.222815204 4.168351191 4.21782555 3.612098315 3.073157836 4.235420499 3.820636952 2.797679916 3.136688731 3.665614604 4.154569098 4.299336631 3.559309507 2.996742676 3.480758857 4.034741661 3.856739467 2.852684744 3.651373844 3.759574346 3.95537384 2.849099312 3.398179811 3.984515153 3.597414226 3.290898684 4.179746804 4.943696911 1.555387577 3.60408986 1.301552667 3.640714337 3.9838544 3.827632696 4.969533288 3.504223072 2.927962237 4.011233932 3.846480069 3.945182011 3.444671991 3.617341684 4.433665852 3.758001601 3.117921102 3.604887175 3.827127682 1.270341972 4.661967452 3.058563173 4.718036674 3.77969937 4.41111843 3.735829951 3.867366105 3.377810236 4.174630078 4.051745447 4.354188592 3.522532268 3.278058138 3.375142493 4.201257373 3.531025311 4.104608416 3.308431289 3.645655442 5.077657223 1.307713092 4.169713633 3.588749002 3.785980907 3.237049946 4.089354447 3.881406873 3.732585337 4.054073292 4.137363308 4.493012079 4.930648019 3.399303204 3.372649157 3.808510752 3.912572116 4.87526109 3.423336878 4.817034951 3.574103433 3.392706279 3.640266302 3.918027353 2.984720403 4.912949546 3.391126097 3.496992454 4.454290676 3.679442656 4.082141098 3.901748493 4.459292151 3.658028576 3.61865837 1.347192548 3.156817506 4.088827883 3.68482537 3.739437875 3.62621039 3.861325975 1.321648909 4.186987285 3.748127215 4.208859398 +(gamma)Glu-Leu/Ile 3.888479324 4.277148905 4.195649235 4.323759965 4.629328558 4.412266289 4.175236737 4.635271487 3.847144646 3.871586241 4.417740636 4.328564559 4.02953783 4.152376569 4.292682632 4.531347748 4.453076004 4.6291358 4.113221891 4.150947299 4.124072576 3.901047415 4.024811926 4.181515516 4.181368916 3.876389846 4.704956128 4.21159738 4.336920642 4.38187405 3.899552672 4.061643136 4.379398702 3.828154643 4.197557784 4.015019635 4.401325613 3.802961064 4.191430823 4.033966081 4.629557057 4.036365226 4.074358075 4.298537585 4.137887914 4.081451184 4.144428558 4.474804847 4.241676991 4.079688597 4.45979395 4.312246611 4.350598142 4.237664342 4.527419561 4.124084771 4.514244811 4.64306131 4.271454952 4.36397192 4.576486505 4.237029245 4.513324715 4.270510804 4.421063705 4.458245195 4.627969047 4.509811626 4.056176501 4.422448169 4.366316747 4.490622041 4.159146755 4.536378752 4.383857835 4.510287241 4.167334552 4.174861594 4.601433234 4.567295355 4.112488727 4.449374592 4.330871255 4.472058257 4.195670651 2.547586072 4.22097707 4.163925573 4.241035139 4.473772748 4.686731124 4.432171235 4.16038834 4.451110819 4.494920147 4.634499027 4.219155766 4.107579555 4.445377608 4.349982397 4.075422576 4.31829832 4.382325565 4.41358207 4.4568619 4.366357751 4.656853062 4.497583009 4.520452157 4.45554842 4.126441435 4.044901635 4.288916503 4.515312542 4.23005449 4.376616455 4.177676375 4.371806218 4.386378049 4.554152454 4.403703398 4.330703662 4.406347983 4.486475242 4.131251075 4.651977512 4.402084046 4.361771196 4.152777225 3.943570151 4.297440518 4.279994571 4.097546435 4.610586253 4.260938685 4.308325701 4.193526735 4.352079905 4.140745724 4.571828123 4.304399418 4.207251762 4.289434556 4.472756151 4.184599722 4.269607998 4.542199089 4.28525399 4.372047511 4.271733348 4.709122005 4.570667623 4.645108019 4.023056063 4.285770646 4.244340956 4.097054014 4.329710306 4.048329564 4.300926436 4.394476465 4.229841587 4.640003432 4.510502463 4.49765051 4.676359915 4.311101927 4.346944282 4.390929252 4.369701086 4.400757756 4.264071507 4.424354235 4.346125608 4.716491956 4.439047008 4.522890301 4.464620988 4.535947877 4.340933235 4.279162069 4.523763202 4.675880567 +1-Methyluric acid 3.869005757 3.837704025 4.102253758 4.53851996 4.178828862 4.516804994 4.180262737 4.036363075 4.29539342 4.39843134 4.529621208 4.110273903 3.739690888 3.783864332 4.126845744 4.512252909 4.310715632 3.876092627 4.5382435 4.400064971 4.405030617 4.576459192 4.607787677 4.199167663 3.811003723 4.553639696 4.086069055 3.982201933 4.061318954 3.884658556 4.388323909 4.433052936 4.303166583 3.850169946 3.663065812 3.928415194 4.442538201 3.723141617 4.320960083 3.868372811 4.278357531 3.931399948 4.394283723 4.191055566 4.015202218 4.451980882 4.013951422 3.746775861 3.947264897 4.424307688 4.440758471 4.080269187 4.026487851 4.448598045 4.50241562 4.185972984 4.347490309 4.307373715 3.930847424 4.449523817 4.735564676 4.355485393 4.44730007 4.261056169 3.984921096 3.695941443 4.262191156 4.385303993 4.438472061 4.331046708 4.823313661 4.465264163 4.084509398 4.554347486 4.26722868 4.20965944 4.165127819 4.77198565 4.206803554 4.438913725 4.373420662 4.496138427 3.856337995 4.538461252 3.73115281 4.271259447 4.233785487 4.243157325 4.617232016 4.709315012 3.453508227 4.049015989 3.840057964 4.612430619 3.766373797 4.591914026 4.199031236 4.308091252 4.224613455 4.807463081 4.014286513 3.280255087 4.029210425 4.479174189 4.241599707 4.515289394 4.471915472 4.570944429 4.251272306 4.596509423 4.2977884 4.424861011 4.301318819 4.313461316 4.371944102 4.288667814 4.446679482 3.932538017 4.407016342 4.369669037 4.28004355 3.297853384 4.398635009 4.583136658 4.380968695 4.36390834 4.434536613 4.432712941 4.560693661 4.759913511 4.219084518 4.361073776 4.503982338 3.784593694 4.477545231 3.850359954 4.68348388 2.662181085 4.718988601 4.102906315 4.392549368 4.423742606 4.582072605 3.630752653 4.859354755 4.355740885 4.900985415 4.567816307 4.898479707 4.454348708 3.839674974 4.257669308 3.794147563 4.326475355 4.348360167 4.432015659 4.529324069 3.913853716 3.777678946 4.78389024 3.97543424 4.031952376 3.813277842 3.414198616 4.164712015 4.079598029 3.238936288 4.258033235 4.678921556 4.183286887 3.323589951 4.328859696 3.742993009 4.672722618 3.97039066 3.789260832 3.847149987 4.654270418 4.235271882 4.617247195 4.475160306 4.360622075 4.190382227 +1-Methylxanthine 3.717258956 3.776851289 4.291665208 4.432216078 4.117359884 4.562051669 4.253087207 3.937694218 4.07128411 4.469453919 4.49764343 4.125096956 4.158616259 3.747657308 4.110164142 4.501070536 4.194719856 3.827925381 4.597539049 4.457819085 4.380920344 4.61981642 4.676615044 4.196067515 3.974259027 4.559835 4.062946123 3.839137596 3.912728389 3.738233471 4.383899236 4.408831223 4.246963978 3.807884374 3.340923823 4.024747325 4.45071532 3.675607889 4.280048842 3.973393044 4.353071085 4.017880056 4.467425724 4.108250444 3.98494054 4.377914817 3.738491158 3.565305684 3.865676726 4.309873284 4.472338053 3.848630923 4.045115345 4.328511452 4.500614773 4.155400977 4.39624587 4.321422633 3.992728016 4.470462089 4.737869502 4.392065917 4.546971152 4.050148879 3.788451056 3.211686468 4.175976015 4.256400205 4.488599419 4.336682808 4.823789899 4.494926636 3.847901256 4.458712813 4.236256907 4.153200985 4.231200685 4.811483812 4.063299933 4.472696463 4.328163572 4.513468938 3.772097818 4.538945508 3.30840287 4.226454037 4.156192857 4.287751671 4.583349551 4.722035141 4.316924553 4.085991725 3.959883467 4.549628588 3.542714311 4.540416704 4.167810843 4.381165428 4.223181752 4.822021587 4.32130313 2.694186083 3.929434012 4.402786086 4.231094166 4.364250731 4.383958629 4.645389513 4.155038069 4.586560661 4.376099254 4.513208105 4.245774401 4.272030227 4.365149093 4.179011675 4.399339843 3.856714699 4.268492041 4.332470507 4.00564268 2.817325291 4.413911031 4.536731659 4.205212138 4.452975667 4.618490572 4.429968084 4.573270407 4.889518527 4.050952184 4.352439712 4.65087298 3.468679301 4.488476532 3.89014596 4.7135781 3.225433772 4.772797873 4.110744482 4.337320441 4.445975513 4.714429798 3.544884608 5.092044037 4.367010672 4.975799887 4.431701776 4.937211032 4.349899864 3.667337583 4.056684453 3.609138436 4.423802223 4.401733884 4.508995674 4.500112742 3.967633245 3.859919235 4.729830725 3.911008167 3.977956628 3.741390882 3.137538537 4.309154588 4.06180723 3.418850577 4.196678738 4.672770748 4.15730105 2.749731915 4.24945651 3.592576776 4.717844658 3.906095974 3.594897645 3.847913791 4.693313202 4.1945088 4.612080805 4.459744366 4.357491415 4.209774566 +1,3-Dimethyluric acid 3.535461262 3.932581047 3.955376494 4.228491474 4.005544905 4.320581555 4.013865361 3.666724547 4.570381584 4.686482839 4.442089338 4.00906691 3.198911937 3.702778441 4.059331521 4.719267494 4.35239842 3.638961641 4.340513379 4.415213618 4.143482382 4.554092216 4.841897653 4.018662697 4.11013597 4.435338893 4.173841745 3.500046825 3.910175218 3.776445747 4.211320787 4.677791062 4.456304565 3.842990684 3.596449511 3.90278158 4.391664312 3.32944846 4.104350152 4.13774184 4.291891051 3.966725852 4.331607272 4.400939733 4.138128682 4.544795231 4.077609223 3.489006397 4.111269243 4.30790584 4.403463536 4.154601205 3.966873309 4.462060144 4.623939426 4.283646108 4.435652259 4.28711223 3.946339587 4.415669201 4.712400966 4.281408837 4.58368653 4.168365877 3.575031244 3.551973507 4.444643961 4.646473161 4.293853359 4.397658414 5.002172217 4.606453577 3.981214721 4.662710784 4.300286665 4.198236941 4.07769813 4.655290259 4.465476468 4.394372232 4.285404344 4.411250372 3.798698983 4.61969759 3.436564807 4.335265933 4.093751714 4.204482484 4.90038848 4.775732932 3.140600055 3.78182915 3.756559161 4.847256417 3.409133437 4.651272055 4.324683148 4.42535901 4.155374668 4.854366731 4.408416748 2.419214922 3.729881565 4.669381278 4.165641976 4.523536945 4.630965109 4.737408273 4.320295901 4.798007619 4.307316974 4.41918487 4.436520855 4.403887335 4.468039756 4.243672761 4.286572538 3.950548159 4.514956853 4.667219589 4.140606955 2.431676864 4.390701057 4.593296925 4.392804128 4.440356787 4.695108976 4.370928699 4.833067512 4.666683032 4.162739499 4.64392046 4.322519677 3.430301948 4.487336536 3.875425888 4.910834327 0.599641675 4.760466421 4.162707184 3.569821505 4.540350713 4.494474707 3.536814157 4.771297038 4.38313722 4.745349743 4.604235215 4.873802198 4.630135007 3.868843776 4.514266695 3.404195294 4.334259162 4.292046144 4.30287387 4.397143544 3.753656396 4.498580403 4.77115931 3.530034835 3.71304327 4.246996283 2.77016062 4.070320494 4.079316381 3.567098397 4.536291909 4.61043751 4.338026754 2.486308067 4.324914649 3.484586723 4.790234734 3.675000339 3.729555376 3.809869829 4.753736238 4.379127281 4.815899485 4.451929569 4.229554203 4.146196553 +1,7-Dimethyluric acid 3.325198822 4.025125167 3.972904281 4.109927073 4.024092147 4.32685618 4.197503911 3.997385046 4.459222667 4.636227778 4.420607029 3.945387493 4.25456669 4.131751075 4.048240614 4.427084584 4.146700265 3.377914646 4.459927064 4.349967505 4.087973085 4.483969656 4.495590599 3.818919353 4.302240019 4.394897151 4.298906704 3.703873611 3.913014438 3.937758149 4.355411274 4.6474585 4.389388243 3.832382894 3.817644551 4.035339385 4.328021888 3.671127042 4.349959467 4.169638997 4.219619346 4.322466695 4.34171365 4.187333936 4.268704692 4.297634468 4.201335591 3.804794141 4.134833036 4.341790701 4.376674196 4.125612259 3.87228714 4.297557604 4.312266601 4.299669257 4.408604532 4.000500035 4.154798527 4.311867797 4.565385637 4.305788765 4.530812445 4.22891051 3.815321914 3.4441312 4.187325612 4.483070413 4.503241588 4.284143905 4.766331272 4.520393709 3.791837124 4.487740885 4.343909557 4.089572119 3.821966923 4.65797315 4.474110959 4.43532289 4.16504335 4.476002097 3.879963175 4.413856388 3.345885663 4.371999698 4.082776003 4.145991373 4.564423725 4.423733307 3.503519373 3.865595371 4.124190694 4.685241686 3.444237446 4.523257363 4.39260327 4.607290219 4.353793102 4.761828968 4.518176923 2.163307758 4.163861868 4.566116389 3.959585588 4.049110456 4.521903613 4.50678045 4.355648415 4.701394212 4.290950695 4.277043087 4.538649434 4.334818188 4.271792797 4.014470895 4.556842564 3.967742871 4.368406512 4.564251065 3.985579648 2.759871231 4.409372504 4.379120848 4.159415835 4.331086214 4.242505447 4.313252017 4.651901973 4.785003062 3.925523446 4.469381782 4.433972994 3.4169402 4.501501586 4.028060275 4.836630262 3.244070182 4.577253288 4.181600124 4.547534408 2.839126384 4.711853027 4.009473759 4.819487895 4.305366823 4.747031087 4.205072593 4.940625952 4.539526502 3.984691731 4.381926955 3.507204213 4.360509083 4.55150832 4.404508772 4.486945743 3.727156246 4.019582594 4.775668757 3.777262289 4.114762699 4.159060888 2.638533639 4.284002092 3.977698 3.766492496 4.286871561 4.593320506 4.239927223 2.426748206 4.007362269 3.460572841 4.492864092 3.751305227 3.694703177 3.905566729 4.494405047 4.17254668 4.442710028 4.520598632 4.43895914 4.099095764 +2-acetamido-4-methylphenyl acetate 4.204754369 5.181858021 3.885679615 4.237914873 1.852994393 4.08068096 4.378655209 3.954104505 4.257704386 3.481900872 4.359334581 4.190780444 4.207212329 4.006990646 4.122870209 3.826902064 4.528368527 4.809730336 5.01538777 4.204697176 3.943419885 4.592455086 4.233076886 2.087977253 3.918253783 3.974957753 3.914812238 4.552178208 4.451459789 4.118236855 4.407493061 4.07387897 4.097586584 4.122564648 4.553495461 3.69674312 4.255931238 4.390154919 4.905184651 3.872156968 4.591283189 4.03586327 4.077002761 4.301386369 2.824425848 4.604272227 4.216319597 4.824775989 4.506770536 4.371755917 4.545632539 4.142422527 3.559730096 4.657566867 4.19246623 4.192391794 4.109052293 3.924438511 4.298091994 4.251218748 4.387445001 4.484052916 4.191487148 4.484741195 4.579868448 3.846091491 4.421678763 4.625427013 4.828889033 4.440887624 4.631682911 4.441164886 4.80656985 3.965987708 4.264889918 4.032613215 4.161369494 4.396891812 4.470114514 3.558332433 3.602714558 4.65406568 4.247915974 4.21470253 3.679898834 4.366544159 4.567982037 4.601002532 4.643655961 2.938055512 2.792946955 4.281278726 4.218627503 4.498343261 3.917366256 4.535112143 4.430967663 4.427217216 4.666577449 4.553871987 4.782272613 4.491546517 4.00023114 4.526811455 4.776329561 4.274720394 4.64895875 4.541337995 4.479996057 4.357458209 3.901187851 3.947001729 4.498837309 4.707525953 4.253546768 4.08453658 4.472385643 4.132050014 4.468058862 3.823215741 4.759228316 4.365270368 4.616853468 4.131956326 4.271961803 3.9079323 3.913860007 3.428155613 4.175638229 2.440543936 4.686472331 4.29531576 4.999270325 4.148608798 4.813925156 4.382689301 4.647067155 4.677953419 4.445722319 4.364495384 3.91633816 4.883832838 4.456177905 4.253328093 4.38928714 3.674417107 4.284504145 4.098569234 4.901800428 4.808331987 4.267059913 4.458888371 3.433280461 4.463491852 4.644050109 4.390649702 4.255130645 4.329093273 4.236368734 3.274905606 5.211479804 4.17802318 4.38755781 3.8939541 3.541473621 4.181840474 3.587742575 3.014278632 4.358245904 4.560378948 4.266306028 4.617655223 4.677735713 4.652596669 4.007108847 3.87593389 3.856115346 4.336053419 3.690396943 4.956675526 5.439831006 4.581057371 2.740433904 +2-Aminoadipic acid 4.080203824 4.35924574 4.249110618 4.231404241 4.323679299 4.244484932 4.123676821 4.262412224 4.163466826 4.143000611 4.287074542 4.180458777 4.1594218 4.091647817 4.406471146 4.211600312 4.310607376 4.998189223 4.50111645 4.372088244 4.274448934 4.761239318 4.040922353 4.395299373 4.350773089 4.247528647 4.343348689 4.424388086 4.213386208 4.16223373 4.149022111 4.287490359 3.919010052 4.08476233 4.422012149 4.191709573 4.310697502 4.133889325 4.405931304 3.947185614 4.151500331 4.13567836 4.380458873 4.169295762 4.065228768 4.280539554 4.455652199 4.339999355 4.462118671 4.264785362 4.290890259 4.335997952 4.644885616 4.217126962 4.384343259 4.36058507 4.340773023 4.38335829 4.210965344 4.174439234 4.568349481 4.454956874 4.296990791 4.52671481 4.096754718 4.72245046 4.519578541 4.21091423 4.166382229 4.407948351 4.734350167 4.588259557 4.55547504 4.498365796 4.210377278 4.404159224 4.315613227 4.214565197 4.14803883 4.418738226 4.414545721 4.289342093 4.252080088 4.287176282 4.569559653 4.344858253 4.169117434 4.308331645 4.109202981 4.180070648 4.572879199 4.397143071 4.481817442 4.614158811 4.228295812 4.449162282 4.205797419 4.479857319 4.484869922 4.390072816 4.423985504 4.290078425 4.469676552 4.243668508 4.347302049 4.642942407 4.622160832 4.33527645 4.394745669 4.245996277 4.207045333 4.212462896 4.273611553 4.3315668 4.33624573 4.323785125 4.376502318 4.384982029 4.677595881 4.386377638 4.544411014 4.354096843 4.411129155 4.397893071 4.307591978 4.266146911 4.328884728 4.271774608 4.456988959 4.45762652 4.485017846 4.475255007 4.436700217 4.311810671 4.450521569 4.415196344 4.552559986 4.38616773 4.37475152 4.272854147 4.418854401 4.211057275 4.227996157 4.320237325 4.289287063 4.378445365 4.586721642 4.600102101 4.7176115 4.287556192 4.415612524 4.564363922 4.169629332 4.365700355 4.506519884 4.279765628 4.175661147 4.176404023 4.488150773 4.225008322 4.947737368 4.622446845 4.46916043 4.834765326 4.316873597 4.46109412 4.250900805 4.31868279 4.687598237 4.557094514 4.198296767 4.164133654 4.28794234 4.20965854 4.313946634 4.259804328 4.398241568 4.237182176 4.44449416 4.566543054 4.454333566 4.477071372 4.43878969 +2-Hydroxybenzyl alcohol 4.560048648 3.158211998 4.290525486 3.644975587 4.095923132 4.428005291 3.88499543 2.29778171 4.704974715 3.658760562 3.656477698 4.168804205 3.711944592 3.904652936 4.111157534 4.279858699 3.923353919 4.311867641 4.028314927 4.557703567 4.287144157 4.069471989 4.893828836 4.013607577 3.507905893 4.333678863 3.89459861 4.02412563 4.020083362 4.034488459 4.242125384 3.563240594 3.996013737 3.921309113 4.139503394 3.944281095 4.46156869 3.978545611 4.672541048 3.926295988 4.203867112 3.828954417 4.089618139 4.396806624 3.067822773 4.229983809 4.155646675 3.400932219 4.433665419 2.634994356 4.240799527 4.072921786 4.139679903 4.350358684 3.7626697 4.665998376 4.372318256 3.917742285 4.075061875 4.383152906 4.413278189 4.609186357 4.378055554 4.088685263 4.549663466 4.192065438 4.68436394 4.557940768 4.390917367 4.037437456 4.850394393 4.353939636 4.547985133 4.370049098 4.564564956 4.596620322 4.520063507 4.625226353 3.757839127 4.288969955 4.329637216 4.338164487 4.178126136 4.406185041 3.007329748 4.060415841 4.529066532 4.525370963 4.599014588 4.765397486 2.824725457 4.213619898 3.565303799 4.29505462 4.209089394 3.935998869 3.681101751 4.418612724 4.285210851 4.50630078 4.301597631 4.450625575 3.191602378 4.436999415 4.035582593 4.80850997 4.508459046 4.369458293 4.004500442 4.716731628 4.381859325 4.614910359 4.637106597 4.060114275 4.450228765 4.272617759 3.640454361 3.378201177 4.198882214 1.977465551 4.295226139 4.295171134 4.353293385 4.616337784 4.372491233 4.016837996 4.225155776 4.411995661 4.332202094 4.861532898 4.314233983 4.601705143 4.486330554 4.567821018 4.575673556 3.910397416 3.852770568 4.149195035 5.344458036 4.445461616 4.42462981 4.132994954 4.565942657 3.274135467 4.654402543 4.175516272 4.626791699 4.509199498 4.939665842 4.44981347 3.824309322 4.168505625 3.963852297 4.419850134 4.371012521 4.272009562 4.698059237 4.344210176 3.765686265 4.827299705 3.676429585 3.417514191 4.122657655 4.124856321 2.875089837 4.138392274 3.447675466 4.447590759 3.462105504 4.313842945 3.982114746 4.104399648 3.359908159 4.626051268 3.870093037 4.129591957 3.532087016 4.544045928 4.147465065 3.991142461 4.189870376 3.766040725 4.201575095 +2-Isopropylmalic acid 3.466915892 3.942746313 3.539600259 3.152084457 4.490115602 4.156566875 3.919985176 3.824098897 4.177213837 3.3844456 4.059153929 4.361120067 3.206617961 3.889866941 3.011189135 4.859806742 4.118075697 4.999192435 3.249595203 3.634741156 5.096587998 4.44855343 4.13923224 2.581143091 4.430137007 3.768505152 4.696166424 3.164801249 3.527828973 3.813924179 4.000036595 3.238868105 4.408431097 3.93479592 3.084878897 3.498853423 4.87973726 2.780197782 3.788743441 3.336824826 3.84435935 2.818999629 4.189967716 4.412636601 4.070540911 4.801183226 4.233796978 4.653738517 4.366911703 4.183739882 4.997714383 3.615954044 3.401716018 3.526549117 4.119038383 4.500387313 4.062024419 4.162840206 3.44622448 3.785973037 3.860028815 3.71449037 4.905836242 3.915342732 3.034086017 4.548200751 4.560199161 4.606279963 3.630274451 4.231277529 3.927293653 3.259768911 4.18460959 3.979968727 3.863120475 5.139586321 3.866847323 4.36501917 4.701745545 3.837659751 3.175484712 4.544247852 4.018089048 3.419662492 3.715483311 4.740375577 4.35244614 3.459696158 4.588552904 4.076238082 4.31827308 3.658062486 3.676050686 4.220905856 3.637527974 3.962733601 3.803317696 3.43834458 5.066575808 3.25812093 3.154525105 3.397809604 3.69446916 4.525503852 3.423843078 4.029514344 3.896920721 4.683480877 4.33900512 4.629673397 4.301504835 4.576005403 4.64053805 3.472172061 3.43463972 3.803074053 3.792908564 3.954036122 4.032096686 4.375847256 3.274796374 3.974972098 4.45191124 4.261829829 4.343466789 4.047214784 5.153651205 4.80632967 3.671289738 3.769872345 3.585447838 4.111962221 3.975529214 3.69600546 3.685840625 4.722091697 4.282435724 4.013156313 3.339737546 3.882687099 3.499164095 3.856764327 3.646046863 4.494961273 4.194740728 4.40772563 5.000085357 3.841394258 5.19536541 3.909236303 4.674248223 4.091861895 3.047766966 3.619307572 4.238540028 3.858539397 4.206177447 3.334717577 4.020591252 4.17037437 3.36012684 4.336168386 3.979004426 3.950026694 4.216565961 4.00814167 3.923565461 4.02819114 4.583162258 3.918460666 4.188141737 3.934739415 3.542028654 3.858110904 3.845868791 3.712030185 3.776361813 3.943491628 4.360785384 4.495457192 4.320291731 4.894338254 4.470101336 +2-Methylhippuric acid 4.297716111 3.833793453 4.199261935 3.865259684 4.27122307 3.831930196 3.818268219 4.116614977 4.010124405 3.714125936 4.115347599 3.961512201 3.957246738 3.708261546 3.938108327 3.585296042 4.670860491 4.433260463 4.398469758 4.391785113 4.553186135 4.256565483 4.264486294 4.151369453 3.447717355 3.934395944 4.507601862 3.95956944 3.933408609 3.980383757 3.502999183 4.939482589 4.044485714 3.892022065 3.951354604 3.983911984 3.947184099 4.63006946 3.884871408 3.998942554 4.347038864 4.182268298 3.948766443 4.184655164 4.212668004 4.309528857 3.816587234 4.0644408 4.165350452 4.481438304 4.042294659 4.147446761 4.426169445 4.257760914 4.021172232 4.003365512 4.948525362 4.544622146 3.602858497 3.889584867 3.983138009 4.501376333 3.869808826 4.545920554 4.123038392 4.34212305 4.530950101 4.43857144 3.919128791 3.940697976 4.64943189 5.095099802 4.36473686 4.249491077 4.149394266 4.186380076 4.055368016 4.011216201 4.084230559 4.346414823 4.281721483 4.614819872 4.338826511 4.29926333 3.743496813 4.241357813 4.078367914 3.861133558 4.121344973 4.562870544 4.348932673 3.624094604 4.087846928 4.537479368 3.863327986 4.071390937 3.77291017 4.174750099 4.424984845 3.871664187 4.500272657 4.48216485 4.330528929 4.083827957 4.412975616 4.328061791 4.142474086 4.364016103 4.164240994 4.104539509 3.322190336 4.635438162 3.93488456 4.535661851 3.761744189 3.959208715 4.908909163 3.782016898 3.885410808 3.736046989 4.20502311 4.272754895 4.175378203 5.175702408 4.054672629 3.750379595 4.084868478 4.447462572 4.334471742 4.421616074 4.178299866 4.044490362 4.489016612 3.679110535 4.226552038 5.067355568 4.046114506 4.906024903 4.132194578 5.105177869 4.296475729 4.411679055 4.716501819 5.562505717 5.231592691 5.00944987 5.183815021 4.744007384 5.131478717 4.720548082 5.092624352 4.332976025 4.043335601 3.954211363 4.407216374 3.962732214 4.738078193 4.620976423 4.458225654 4.738988167 4.026354025 3.79041055 4.74056905 4.569042269 3.864793714 3.795689112 3.79925269 4.269908611 4.121515177 4.335103647 4.174135543 4.726121343 4.171182786 4.172055679 4.107050591 4.126756833 4.344034805 4.17845154 3.898080214 4.146697033 4.800618192 4.303678123 4.160976713 +2,2-Dimethylglutaric acid 3.799720356 4.19234167 4.146923616 4.233270149 4.755177497 4.33359873 3.891446712 4.534533975 4.367026531 4.381289604 4.107586527 4.230240118 4.063755827 4.270807068 4.510079979 4.280862199 4.219704662 4.024367485 4.177300067 4.524498726 4.228861417 4.599861229 4.252800851 4.419432548 4.100124233 4.283157663 4.448106469 4.217831408 4.184473098 4.376709915 4.752424734 4.443911851 4.529302716 3.80252268 4.129401036 4.16205046 4.34989951 5.249317385 4.089484641 4.043603325 4.305852041 4.148035084 4.20502496 4.468851489 4.289426312 4.272295429 4.587612782 4.603389065 4.379275831 5.08040087 4.34428522 4.665401 4.198540731 4.102976532 4.466339156 4.270545578 4.281858526 4.022179788 4.131678302 3.927403769 4.51153176 4.371961455 4.213380167 4.465299268 3.8988482 4.468517398 4.300360552 4.266470795 3.947081116 4.253037724 5.082887866 4.366971536 4.544129266 4.631167063 4.27224641 4.145264013 3.983343246 4.186249864 4.451611443 4.439933671 3.812199127 4.246498838 4.4466049 4.316700326 4.781731494 4.376821127 4.287628897 4.129890271 4.271188722 4.606776999 4.298733971 4.119793246 4.006587626 4.695235857 4.483149864 4.546877353 4.452230082 4.249916841 4.466011216 4.452661293 4.560812329 4.357251794 4.424346499 4.595007499 4.175085391 4.433839992 4.3930925 4.166249065 4.431192967 4.376702929 4.135984845 4.116866539 4.120679858 4.623401333 4.343793021 4.12807302 4.387708946 4.429037785 4.624485081 4.709736476 4.964646527 4.157678102 4.125803218 4.241305881 4.777696635 4.550950215 4.59379683 4.096208317 4.519870211 3.969381268 4.038186601 4.322471701 4.487434402 4.309441177 4.213801811 4.349486548 4.273827232 4.38961721 4.581010651 4.342064859 4.307414087 4.178775018 3.891456053 4.379908667 4.073768443 4.371209543 4.856217675 4.010278329 4.171709828 4.292175377 4.325313847 4.562633718 4.467594947 4.00641086 4.308923107 4.257518931 4.214263417 3.977058879 4.112625113 4.575768793 4.450577739 4.152831435 4.200451496 4.84149328 4.53443006 4.695069251 4.23483713 4.288991234 4.447872376 4.412384279 4.155046879 4.368462184 4.208306346 4.235477288 4.477394796 4.590931183 4.086511012 4.515310656 4.508231393 4.458355493 4.242826455 4.49623813 4.72165729 +3-Hydroxybenzyl alcohol 3.502957774 4.37005344 3.990813876 4.151259694 4.373424905 1.446237099 4.161600951 4.175691412 4.333414623 3.604361103 4.065173022 4.006826358 1.461689692 4.13795343 4.602938611 4.222632361 4.319823555 4.316176185 4.269907832 4.534762218 4.153499163 4.10214145 4.401083783 3.934819522 2.028952173 4.321014602 4.115158824 4.265450073 4.577106624 4.142287421 4.149935257 3.538985431 4.370772628 4.268322134 4.5926159 3.885258881 4.102971952 4.406897858 4.364355743 3.634262194 4.219106648 3.822422953 4.260249769 4.317807956 4.145613567 4.401864966 4.049213519 4.526431094 4.50786395 4.195686667 4.067248022 4.410006161 4.247739127 4.303036753 2.173602806 4.014347205 4.218573826 3.537467365 4.599249281 4.175812371 4.351761446 4.231685955 4.424586839 4.287510139 3.975306937 4.692682014 4.179834473 4.503376733 3.311708012 4.578732737 4.385102357 4.314520963 4.125838357 4.479133531 4.46955627 4.003779176 4.112515583 4.506980766 3.979520648 4.274323163 3.889963267 4.054525089 4.115934645 4.367254214 4.285880176 2.88142351 4.096926546 4.380551338 4.48989385 3.909933371 4.13189412 4.430486308 4.301280432 3.924391049 2.827751579 4.638346155 4.788764056 4.422116492 4.674092109 4.489413152 4.724655219 4.405152483 1.895924882 4.356968124 4.340176265 4.145353144 4.22929387 4.690595594 4.298471423 4.366117064 4.07300047 3.691901485 4.285242728 4.164826432 3.896317933 4.226588036 4.125816075 4.095323167 4.462737269 4.182535188 4.142440097 4.307814228 4.709650498 4.198763236 3.326949452 4.329735042 4.701274919 4.276780082 4.09082314 4.505710513 4.350430521 4.53598643 4.144759609 4.513096348 4.685830842 4.206386157 4.401494989 4.737557199 4.92663871 4.621228875 4.353757039 4.586052291 3.79749106 4.034759555 4.34184398 4.471941024 4.679330072 4.027062558 4.633137723 4.692113349 4.299337881 4.068138114 4.387968577 4.155694173 4.085336615 4.216048591 4.265717193 4.055107708 4.251726374 4.865189209 2.161266079 1.812776667 4.326405273 4.210519323 4.2431862 4.126390858 4.40889654 4.288048599 4.540105436 4.39776926 3.506129745 4.189687624 4.381284025 4.042624639 4.474057517 5.070073987 4.331236991 4.128685412 4.50050995 4.198684423 4.630386117 4.654391839 4.738578802 +3-Hydroxyphenylacetic acid 4.672720846 4.4901268 4.416154519 3.960911838 4.247531995 4.164327383 4.551696241 3.97076971 4.509400273 3.901836572 4.310386326 3.890507196 4.473985754 4.722715169 4.041185417 4.331662639 4.149130556 4.071424564 4.229220456 4.453683631 4.310652705 4.711755245 3.856335932 3.722110443 4.741444318 4.276859446 3.744626121 4.298471885 4.453581851 4.39554904 3.993151227 4.090969053 4.500995276 4.238006463 4.649282925 4.616411023 4.004764048 4.419401321 4.61221155 4.215638883 4.414913091 4.085800961 4.027523791 4.225935655 3.468941823 4.749085556 4.39732342 4.212266341 3.83069882 4.499428321 3.951047407 4.437529897 4.048802092 4.653477606 4.42048527 4.854533429 4.023638585 3.496824975 3.529906571 4.409303207 4.433968287 4.264683959 3.619605722 4.094002922 4.420971526 3.685798825 4.092457963 4.10923496 4.329052515 4.580414324 4.788555795 4.169624788 4.654683585 3.779403617 4.3394696 4.186621499 4.165309238 4.869200767 4.183131957 4.505150559 3.798975978 3.806090181 4.208331966 4.369916721 3.254837697 4.402221248 3.231459827 3.686985756 4.27618879 4.095623329 4.709402452 4.593703683 4.49665137 3.950837023 4.208066831 4.559783577 4.09040745 3.41014983 4.535189439 3.941470789 4.25623356 4.236771749 4.399764525 4.789858584 4.46658037 4.471473651 4.046312906 4.849314122 4.464463747 3.704428233 3.636665064 4.139049953 4.244400408 4.601692747 4.554710299 4.621043515 3.86539871 4.069201653 4.567997614 4.347322629 3.838764508 4.856407463 4.723997078 3.511308344 4.656239923 4.010489198 4.681764087 4.280630633 4.463404841 3.461376927 3.924501661 4.444886098 4.924413258 4.525255575 4.272571037 4.319151407 4.291472452 4.180640668 4.813613901 3.856781561 4.480897809 4.720040059 4.186164847 3.947689136 4.352622862 4.296767545 4.998691411 4.246827981 4.478351356 4.68038648 4.23622685 4.218245034 3.815163083 3.913666177 4.404550329 4.361462218 4.030009795 4.022334821 4.518821575 4.019780386 4.346452205 4.442889478 4.484854993 3.686499085 4.304278698 4.417984212 4.340139275 3.656849559 4.28529015 4.697373086 4.361999557 4.071701227 4.282727521 4.224352263 4.433077975 4.020273428 4.185461334 3.948778016 4.101459239 3.968214317 4.527180261 4.883937474 4.903423427 +3-Indole carboxylic acid glucuronide 3.548979394 4.344955331 4.174502666 4.688053299 3.276676449 4.206904567 4.771924437 4.740428773 4.076126378 4.234849569 4.315856984 4.42137969 4.17965253 4.544166547 3.636839072 4.204447492 4.394264893 4.24335178 4.741652638 2.907372616 4.236049199 4.465815064 4.196500055 4.347369598 4.185065277 3.716964358 4.249850905 4.330259728 4.356803051 4.221954347 4.051334933 4.10951734 3.872225597 4.217915728 2.948928545 4.414903926 4.237104511 4.140369855 3.90399322 3.927478574 4.198768443 4.248876378 3.892735753 4.137070809 4.006318039 2.924668139 4.402515116 3.782733464 2.82947231 4.393197826 4.076544064 3.674636766 4.275261027 3.327424035 4.853757457 4.100832155 3.477201085 4.44959175 4.408133437 4.36592118 4.324796729 2.545024709 4.30570518 4.335971694 4.321949661 4.578466484 4.090408012 4.440428732 4.17607172 4.292501129 3.129553715 4.050977157 4.26856917 4.457114802 4.216856465 3.554486681 3.863587919 4.255577882 4.423725882 4.428418909 3.821875999 4.11367142 4.337553787 3.119405434 4.260702366 3.312039595 4.109719672 4.797506086 4.321943121 4.233675401 4.153268517 4.329446034 4.435889021 3.600232558 3.669269569 4.335654212 4.265966454 4.246827355 4.461573544 4.296277145 3.065586259 4.408140368 4.44649887 4.039571264 4.280040744 4.291259853 4.376228963 4.364924896 4.282753228 4.554501375 3.939403376 4.181652502 4.203271713 4.430622815 4.305206562 3.939873589 3.874323344 4.251637365 4.053833577 4.316671786 4.615966181 4.345570355 4.310854757 4.220822475 4.119071482 4.32486217 4.320312515 4.075631684 2.865296862 4.037026916 4.29517541 4.351658917 4.145150049 4.652210697 4.184330762 4.245888144 4.579376613 4.409887182 4.194192022 4.130063877 4.465816561 4.274176642 4.210028089 4.329325588 4.028962576 3.93600548 4.332990246 3.764249607 4.505433955 4.090088423 4.242462819 4.304032965 4.283208372 3.9012552 4.620580231 4.399790714 4.347395352 4.155054377 4.333239455 4.225075639 4.800076302 4.386136963 4.371775466 4.246973219 4.384927964 4.10825041 4.071014009 4.686165579 4.597570003 2.683604211 4.469529051 4.086926142 4.195227868 4.206733025 4.328314358 4.350808963 4.254593625 3.922181571 4.27161118 3.574158953 4.329430429 4.369302543 4.286557033 +3-Methyl-2-oxovaleric acid 3.956109582 4.062869743 4.420564858 4.146151946 4.351114234 4.341493999 4.25114372 4.696322137 3.83399325 4.139277624 4.217707219 4.654425551 3.926207795 3.910270523 4.428326978 4.341312422 4.328824046 4.663658646 4.241869629 4.215471125 4.15762763 4.350581938 4.052565093 4.338432606 2.164714777 4.067598819 3.891002615 3.895416207 4.091738469 4.320906852 3.565483575 4.281548234 4.472513403 3.722208464 3.834262143 3.943208528 4.392378403 4.563657906 4.376786133 4.301294709 4.175999548 3.506407981 3.968028443 4.373155374 4.283629864 4.200790126 4.092219364 4.133175373 3.920090012 3.649362953 4.518742785 4.017656111 4.362624333 4.278503991 4.343710436 4.576152994 4.087294682 4.607182584 4.539837962 4.381309975 4.615523116 4.095589017 4.608870554 3.88530618 4.410913899 4.37165786 4.449444491 4.321594347 3.315632 4.403590821 4.565594124 4.413600788 4.41941824 4.591421008 4.452729512 4.541426359 4.076411711 4.567071891 4.388988213 4.5506408 4.22775919 4.320009706 4.469884215 4.425905864 3.955203774 4.357524813 4.103526401 4.339566101 3.96599517 3.820411615 3.944625483 4.248451963 3.874312711 4.620726366 4.72559325 4.635963845 4.123508426 4.573368141 4.652007981 4.20681848 4.376135531 4.144775043 4.316029591 4.323048824 4.442121374 4.067993461 4.203714012 4.178974156 4.466630084 4.563818778 3.92902137 4.195917503 4.222037205 4.584675698 4.617336426 4.494100027 3.950509653 4.410928213 4.158973281 4.616802951 4.417535769 4.415141496 4.470069762 4.602413831 4.190076692 4.536826659 4.121456995 4.53806738 3.972929806 4.018768682 4.168477982 4.521909181 3.547025587 4.036158025 4.18736304 3.939023119 3.753266461 4.446536253 4.5092509 4.705890938 4.278187216 4.355888393 2.909561091 4.404364282 4.145713835 4.245693071 4.67542521 4.192429739 3.968655734 4.306019467 4.588296597 4.186277331 4.503354565 4.323767975 4.0719231 4.179038778 4.0778433 4.583135788 3.697087637 3.992550542 4.113428677 4.216892818 4.794812965 4.435993054 3.902553618 4.174137338 4.173702368 4.314891818 4.086786698 4.427232603 4.366568212 4.117092893 4.421819612 4.136736129 4.276374753 4.345454483 4.114463473 4.253379305 4.321193012 4.488845993 3.947477862 4.460427565 4.342697186 +3-Methylcrotonylglycine 4.204464698 4.055143765 4.14809497 4.193129846 4.225719751 4.127074465 4.103336743 4.225448498 3.904234939 3.94232418 4.423787376 4.278320668 4.194748157 4.044521946 4.411209619 4.038121416 4.348551513 4.52912785 4.839488626 4.493140379 4.211723992 4.684327087 4.179692695 4.127424334 4.178495202 3.842876175 4.321372488 4.052981495 4.183403917 3.941508017 4.168870802 4.361500973 4.143430227 4.104063703 4.381286083 3.863367336 4.040132521 4.274003917 4.21381908 3.663488215 4.423888139 4.213950632 4.119900155 3.898918034 3.839954042 4.287789646 4.294271376 4.263095071 4.401838015 4.476488912 4.251172472 4.282048334 4.313249647 4.395180342 4.398671503 3.614752007 4.333134396 4.671442832 4.230918214 4.340691032 4.352519256 4.509243031 4.187300943 4.668849096 4.602181912 4.679271076 4.438960639 4.416745773 4.011701566 4.311648933 4.50932991 4.637426435 4.506270054 4.616910199 4.38600183 4.286931711 4.332916475 3.961139013 4.274801885 4.388284355 3.958098748 4.223533257 4.317207309 4.360337818 4.342839115 3.587617671 3.956047156 4.368429427 4.410493134 4.335836363 4.462518926 4.189731075 4.050093076 4.697175687 4.540230053 4.538955599 4.025882478 3.833821604 4.477488307 4.405061036 4.242007917 4.453576906 4.630525793 4.245935097 4.548353382 4.337492584 4.450603502 4.562491769 4.14267008 4.170732329 3.630183439 3.927080303 4.349143586 4.744933513 4.23557111 4.331268243 4.077593319 4.289207244 4.563351495 4.532282648 4.290656919 4.523253117 4.485981365 4.582982979 4.339964701 4.194069813 4.351277135 3.995833082 4.3673905 4.07356114 4.630468813 4.285108136 4.232087089 4.340869491 4.595634314 4.435185876 4.233268893 4.305539467 3.926284575 4.205904918 4.302032238 4.713304 4.290332985 4.578524487 4.858087851 4.61166802 4.35750003 4.402636497 4.706946409 4.344601186 4.498795814 4.571215149 4.373280462 4.268513962 4.482838737 4.652116957 4.481216263 4.347919334 4.651231493 4.562998891 4.508041429 4.177179275 4.437261725 4.504838923 4.357207295 4.414256032 4.282859073 3.848887826 4.569927252 4.680841851 4.578390642 4.052933847 4.531072423 4.533602767 4.296428325 3.821542684 4.710922299 4.04738229 4.121745201 4.178401605 4.774725121 4.632197058 4.485803556 +3,3-Dimethylglutaric acid 4.223994451 4.486961239 4.137063024 4.200239029 4.569052298 4.195226443 3.928428448 4.398111469 4.477726771 4.231028753 4.259191383 4.236527395 3.842022029 4.236760998 4.272755245 4.446509024 4.331235778 4.253683368 4.380888669 4.353332721 4.197688317 4.619576804 4.364526206 4.209663683 4.1881105 4.28967549 4.405320266 4.02018626 4.289619949 4.315973811 3.964389276 4.275385951 4.23823965 4.027437667 4.292310287 4.409746291 4.276160396 4.16977214 4.461294622 3.975853312 4.136691736 4.224158977 4.334757042 4.066569871 4.461451105 4.31623956 4.476118383 4.691952301 4.533628857 4.243975651 4.236787131 4.271200094 4.262009925 4.298576999 4.403414494 4.40237992 4.204862948 4.138665903 4.302679662 3.759237685 4.636537894 4.082255129 4.125460013 4.363751157 3.744447735 4.542968521 4.241157101 4.060841489 4.382820095 4.067492368 4.853112015 4.334695646 4.476312501 4.345076441 4.338817999 4.061684464 3.915114466 4.388279428 4.363470921 4.461400368 3.861509986 4.052339476 4.298716985 4.303473469 4.675768044 4.84397278 4.104708782 4.469723762 4.015182158 4.538760259 4.357647849 4.416183213 4.2606853 4.691393272 4.305784173 4.655477444 4.499526101 4.310810023 4.420564856 4.425133175 4.815105141 4.250256074 4.411911837 4.516089423 4.003569545 4.289097055 4.391915882 4.132356636 4.378888039 4.364889082 4.042546902 4.154819149 4.561032161 4.536066844 4.363186132 4.377852902 4.244712626 4.138050861 4.700666879 4.901810052 4.924416725 4.127692373 4.336790786 4.468874966 4.293339008 4.685017562 4.539658775 4.148376253 4.542924615 4.189946528 4.151688511 4.373758567 4.494191322 4.792693157 4.134575648 4.424163133 4.310917664 4.492178757 4.639322891 4.210931845 4.036359523 4.484102337 4.043609793 4.220532643 4.389779903 4.445841944 4.70654342 4.105193859 4.516347829 4.366061344 4.280233154 4.354147804 4.210143393 3.977506199 4.420911615 4.376419877 4.037961321 4.036758099 4.078368455 4.424304802 4.356009986 4.284951494 4.326973477 4.667656079 4.638851669 4.793321348 4.716987183 4.337003095 4.187603841 4.649158324 4.160762644 4.190743391 4.030722751 3.957914084 4.409050177 4.604899241 4.095623617 4.524058077 4.281717053 4.601315139 4.501784065 4.577002318 4.679023519 +3,4-Dihydroxybenzeneacetic acid 3.400453527 4.366694586 3.965742094 4.121298479 4.373746741 2.320550279 4.155087233 4.166003141 4.288844874 3.527081163 4.087601772 3.83941092 1.4428604 4.07828042 4.614126918 4.352865062 4.362276741 4.292730992 4.355644021 4.535898446 4.171274894 4.092492957 4.406894362 3.902789058 2.887021931 4.300850021 4.166401275 4.271747779 4.467376172 4.136900025 4.0939363 3.6478244 4.351900033 4.267288241 4.618268347 3.94343261 4.111790335 4.389125526 4.323078207 3.812178008 4.260296134 3.793783955 4.266652023 4.25075863 4.165339479 4.399128428 4.051848535 4.565938736 4.541826911 4.147504426 4.076819249 4.420949361 4.26206994 4.316080317 1.630670608 4.047552918 4.257935115 3.680710833 4.588435235 4.218595892 4.269395076 4.288908631 4.469354529 4.312870354 3.921149689 4.753437615 4.101728659 4.509294615 3.793871231 4.521745027 4.451931818 4.28627721 4.140160047 4.515708686 4.517028663 3.980845917 4.114089642 4.495974651 4.001853979 4.261429547 3.868196419 4.13746299 4.566332539 4.347346865 4.292850768 2.915021531 4.085065022 4.366252519 4.284599635 3.965654009 4.115871497 4.44955108 4.296315005 3.912451345 2.978119426 4.654718528 4.80429937 4.365144373 4.582728781 4.492280681 4.719274146 4.445232689 3.621648934 4.333640183 4.332530037 4.170880281 4.210891373 4.712798998 4.250079151 4.321374496 4.064095229 3.593633375 4.224129166 4.155013328 3.882297396 4.248763998 4.051245995 4.100269032 4.438241214 4.237909144 4.267540499 4.33483205 4.748587155 4.5228978 2.811576812 4.341741128 4.502339992 4.222792969 4.055269517 4.666280796 4.355340533 4.436736054 3.31102734 4.40000333 4.622409486 4.287823774 4.376750217 5.009557966 4.941270403 5.043833511 4.385725676 4.614337752 3.972776489 4.104578853 4.295092327 4.289815583 4.659721561 4.211160963 4.844752171 4.78787171 4.755273597 4.102565901 4.322781461 4.125510721 4.008490615 4.356043834 4.35414034 4.406781795 4.162585575 4.791855302 3.036066943 2.910924904 4.428201464 4.228056694 4.30140338 4.095299539 4.471035684 4.293040242 4.614028362 4.329826649 3.311804477 4.230916526 4.324650918 3.918639723 4.375159781 4.860022574 4.323752663 4.019973598 4.574970578 4.234485623 4.515669832 4.410269225 4.664951607 +3,5-dihydroxybenzoic acid/3,4-dihydroxybenzoic acid 4.494137556 4.11802084 4.284273559 4.11824787 4.077463029 4.107162683 3.826772088 4.248928073 4.559851332 3.685253548 4.313732951 3.827369623 3.728988315 3.805395447 3.933624607 3.800998621 4.118473478 3.880411853 4.438077349 4.276377226 3.8857113 4.167690568 4.584571612 4.285849549 3.940075433 4.484562815 4.118566411 4.014156468 4.571263565 4.292501459 4.294036919 4.121694167 3.931389642 4.396498618 4.269192292 3.783484495 4.26711309 4.393563183 4.772591028 3.329114305 3.867683205 3.290769245 4.571153679 4.136408212 4.020422071 5.052166557 4.046812184 4.023754228 4.383728136 3.852105514 4.795892303 4.080139907 4.207531411 4.049061391 4.12456187 4.408350966 4.444472249 3.292129559 4.425441704 4.031583942 4.819585441 4.013106754 4.25417306 4.529661106 4.653088261 4.426961616 3.60831389 4.343848816 4.857776127 4.845988308 3.846131839 4.254953484 4.091166509 4.29920802 4.543111046 4.313915304 4.14579985 4.587859501 3.959822658 5.146347318 4.32680681 3.840946691 4.345820501 3.854781873 4.355970131 3.855826276 4.087002844 4.611434603 4.291965694 3.96914335 3.999288516 4.788976987 4.257131641 4.065690706 4.233160816 4.313470673 4.161492226 4.411647145 4.138981981 4.378335041 4.358598789 4.570131858 4.001930539 4.223620588 4.273880257 4.441037467 4.089375912 3.83618004 4.02267456 4.191616778 4.318386904 4.598599321 4.009319723 3.982401847 4.571752994 4.066429179 4.080516138 4.668447172 3.988691212 3.975488152 3.808331844 3.971362846 4.510148397 4.466740132 5.10476336 4.478954978 4.313689807 4.255669056 4.340241944 4.903116143 4.624094488 4.819499609 4.937943894 4.434234567 4.387249502 4.55934006 4.817008286 4.515447738 3.88453049 3.849804191 4.507394812 4.154634826 4.690467764 4.590421992 4.827672921 4.392136761 4.379836973 4.914118647 5.211092172 4.474585185 5.021738731 3.806880093 4.13419859 4.68124109 4.322069821 4.546384036 4.791683133 4.175266232 4.080163651 4.792890513 4.497010908 4.013518235 4.144770429 3.592244738 5.041721545 3.67646823 4.211380244 4.573072789 5.64780865 4.545946544 4.335388577 4.254991615 4.657523117 4.679560712 4.025768422 4.755688114 4.515715981 4.270872721 4.176130612 3.898349768 4.41049841 4.22624615 4.580002794 +3,7-Dimethyluric acid 4.233819668 3.596650747 3.954021738 3.995038988 3.908515001 4.72060297 3.763223501 4.283161127 4.720718327 4.122026419 3.809710012 4.389594052 4.428302993 3.147436562 3.885685117 4.387075686 4.635101143 4.400658339 4.159732752 4.790743125 4.07033603 4.003527465 4.287021884 1.383567399 3.302388516 4.958002076 3.984321529 4.108395077 4.544899485 4.833998354 1.540616732 4.524293139 4.340068406 1.194265667 4.299306303 4.38244021 4.491749111 1.68838143 4.660634596 3.304030673 3.785955614 1.317827313 4.050496697 3.949964541 4.255978348 4.349155358 1.412001152 4.965487428 4.070255509 4.523685708 1.069508355 4.315146238 3.400765104 4.603886929 4.463336698 3.456543371 4.177057784 3.655054961 3.745985138 4.587734941 4.986658811 4.102672879 3.96341199 4.379605861 4.722250377 3.855110531 4.37259197 4.263296094 3.775578775 4.714168539 5.032114685 4.044701612 4.405183801 4.887925919 4.407420143 4.404972861 3.456411511 4.191139051 4.379515672 4.475276099 3.606635868 3.956478999 4.550430071 4.391365983 3.441136101 4.186086739 4.396105031 3.490233977 4.304671052 4.625879294 4.084001355 3.365622613 3.545970697 4.387696203 4.018167804 4.655106236 4.57488379 4.361717325 4.093973649 4.128848496 3.879626672 3.568675858 4.802552286 4.753253743 3.611644019 4.159493692 4.10963911 4.408943088 3.891643962 4.999201682 3.645211464 4.024172829 3.90126422 4.42409331 4.020759552 4.553610257 4.232421125 3.683252707 4.979139807 4.2854478 4.200072874 3.863459278 4.570950784 4.923713225 5.032177976 4.154009297 4.034867213 4.255791263 4.841916446 4.113248453 4.483454203 4.625247948 3.871753491 4.548389506 3.962707211 3.729274523 4.998226873 3.068024101 4.121057403 3.917579864 4.298218099 4.533291834 4.028820256 5.012636779 4.142225365 3.829981463 4.271257701 4.304216507 4.07599008 4.659205177 4.667170494 4.399322964 4.608305748 3.747654281 4.091481368 3.892756382 4.524930588 3.621537529 3.133751862 4.873938824 4.716057294 3.64731765 4.250641299 4.229273016 3.923502331 4.513761671 4.172227083 4.566648188 4.012111966 4.807527283 3.863335845 3.850150472 4.639140762 4.627430545 4.934139844 3.944413469 3.792999612 4.238126072 3.742845522 4.463311908 4.358035063 4.207611713 4.272498789 +4-Acetamidobutanoic acid isomer 2 4.046984191 4.218430715 3.995719199 4.006450055 4.564357484 4.193067575 4.084182572 4.182949167 4.317084732 4.095378812 4.23009087 4.187882902 3.921403537 4.053804758 4.28655102 4.184982328 4.381222132 4.513639307 4.120956724 4.436384942 4.089348744 4.530976983 4.247661363 4.050937541 3.990693948 4.213626932 4.325045895 4.021074071 4.37338749 4.457348259 3.660512479 4.231404112 4.257446942 3.892403931 4.395069333 4.231695253 4.285512962 3.868051455 4.320013842 3.617975305 4.237931025 4.01779192 4.267510074 4.405452469 4.035392914 4.442477311 4.28471817 4.485183307 4.461169616 4.138522051 4.310405953 4.489559655 4.174591494 4.479224904 4.194314745 4.382179221 4.278955617 4.130442352 4.36933243 4.284318066 4.312723721 4.410047215 4.410251484 4.356425933 4.40005141 4.587860397 4.539085169 4.458173474 4.119064298 4.447864488 4.824213764 4.279746508 4.548438294 4.516965 4.371431058 4.196533581 4.213155537 4.184238244 4.438623217 4.422029871 4.230809179 4.279322149 4.322546573 4.524856567 4.272673778 4.390835975 4.235396425 4.190286383 4.494926116 4.294850109 4.075211675 4.066563229 4.1042014 4.426711184 4.417301054 4.391005538 4.487588308 4.554249981 4.670753138 4.376841626 4.541686374 4.45418927 4.208695927 4.804347023 4.359958553 4.409789546 4.45732835 4.386920214 4.361857422 4.453072644 4.092556977 4.246376892 4.584191677 4.332113847 4.383618537 4.347307185 3.860424588 4.386759974 4.489257507 4.508129904 4.664500778 4.412255722 4.329691011 4.339267111 4.487241812 4.145107063 4.396650385 4.204874882 4.507990816 4.249760026 4.4285681 4.267440501 4.143883681 4.513200429 4.510367478 4.123903317 4.48239156 4.435355273 4.400960313 4.406412486 4.323763901 4.189530409 4.007890679 4.345290597 4.034261611 4.343940542 4.433892835 4.274703332 4.374078083 4.303829572 4.33960832 4.439257188 4.253818293 4.044539459 4.225287465 4.252018922 3.999896842 4.223827489 4.098096911 4.321441404 4.473316493 4.271209646 4.48296281 4.464778809 4.213264144 4.331730705 4.42795216 4.446038221 4.532517908 4.452793759 4.374463204 4.216498296 4.285912086 4.257342785 4.376601689 4.404927726 4.537615253 4.418529505 4.277338191 4.467103706 4.408705883 4.328763816 4.444397594 +4-Acetamidobutanoic acid isomer 3 3.964379663 4.08786518 4.031485074 3.884680994 4.347508931 4.040540801 4.194199054 4.036494654 3.875014907 4.049588051 4.205857655 4.379372477 4.022572081 3.660633758 4.398634404 3.672229185 4.118429048 4.00960616 4.828723817 4.613221582 4.113298436 4.682212011 4.104475574 3.95786585 3.978244384 4.070645263 4.204408536 4.074902255 4.218329798 4.006376436 4.074720967 3.898995392 4.165778675 4.105888586 4.610515958 4.320548236 4.029408916 4.18048468 4.361099422 3.692960374 4.348624122 3.820316238 3.842834991 4.268791337 3.680824251 4.468762761 4.351358248 4.282937612 4.681423772 4.324351632 4.267923861 4.240251948 4.492540829 4.480032781 4.28118044 3.868701277 4.675254268 4.476082173 4.484449792 4.393662295 3.845461247 4.557769531 3.990732862 4.444154653 4.687089512 4.843114842 4.249428158 4.45100122 4.287329238 4.25217372 4.583709535 4.404656988 4.501975365 4.239030055 4.486439256 4.254114978 4.527111208 4.153799155 4.200645849 4.38711602 3.752254425 4.261181307 4.318593092 4.511161602 4.032102112 4.353635788 4.015983775 4.361189297 4.468550171 4.111963659 4.277631389 3.801880022 3.908590818 4.532790429 4.511344472 4.544905464 4.071497157 4.388034101 4.657869494 4.173391102 4.319690186 4.467360906 4.558514107 4.054228927 4.621686878 4.380129623 4.259620678 4.285677784 4.113809817 3.900315285 3.658178346 4.120141564 4.374837273 4.784216762 4.145699468 4.176793582 4.002308717 4.349385665 4.37625181 4.359626778 4.158856882 4.519319794 4.513757457 4.226634256 3.761009992 4.224383105 4.453110801 4.15010821 4.713836081 4.094670468 4.805845437 4.276686291 4.551350206 4.522418535 4.670638677 4.420084616 4.266928207 3.780457576 3.870209294 4.295223785 4.154199244 4.800310529 4.312027241 4.120742116 4.708195226 4.909539936 4.354453711 4.179082686 4.789036666 4.296075753 4.379392451 4.626334975 4.350567813 4.410954321 4.456481255 4.534082279 4.53432229 4.822724792 4.547049003 4.316371953 4.437482217 3.925663356 4.628199957 4.173228012 3.983036958 4.700482915 4.16840917 3.955276575 4.467925079 4.785239418 4.624936768 4.459212459 4.590207747 4.487473303 4.411005353 4.019506846 4.560177633 3.903360676 4.036534772 4.058492936 5.006801452 4.496587215 4.507963647 +4-Hydroxybenzoic acid 4.581811302 4.675483139 4.248247699 4.171788269 4.660292988 4.335561109 4.158905332 4.217291286 4.192658629 5.313806874 4.154890504 4.591828324 4.763827966 4.203545535 4.422072436 3.872188525 3.967061946 3.811538343 4.288530074 4.300369646 4.033590413 4.486295668 4.003095815 4.354294657 4.804813659 3.893758243 3.673271702 4.231847255 4.053907764 4.303289931 3.780478597 4.576504957 4.511372828 3.903898519 4.48193787 4.027467985 4.072823195 3.31693697 4.75635731 3.897989486 4.31916228 3.590699113 3.808284297 5.010227519 4.158168773 4.233653523 4.230850775 4.32400758 4.41300055 3.973748033 3.873713121 4.1682523 4.257059582 4.495689071 4.634977036 4.101350801 3.721010886 4.553204776 4.882051642 4.20990738 4.203094018 4.321125813 4.462849161 4.271314871 4.458024309 4.145075629 4.318390585 4.192059346 2.182092227 4.943666352 4.57564715 4.224812189 4.880148859 4.563012829 4.031356173 4.049699941 4.267361502 4.939007689 4.434860938 4.578717827 4.40581042 4.026954503 4.455884915 4.035032762 4.195069378 3.746834682 4.398738106 4.1281152 2.106646581 3.360880903 4.634556763 4.320897307 4.429097807 4.243190227 4.524590407 3.908150254 3.868693933 4.341637123 4.682836143 4.375774715 3.978857437 4.814156857 4.849036385 4.48262698 4.300082106 4.682447364 4.262916538 3.982102523 4.729284114 4.170692171 4.202133681 4.274903577 4.538123152 4.367899258 4.157755534 4.235565467 4.053206959 4.301387503 4.31846397 3.924718321 4.599187408 4.08698162 4.13479664 4.098872063 4.578524795 4.453561075 3.351977018 5.148366394 4.26044112 4.09071734 4.183231583 5.085742738 2.367196954 4.315319978 4.707464177 4.179758405 4.570113657 4.503382303 4.189043063 4.710212795 4.540126781 4.318825414 4.656523959 4.706096206 4.78772653 4.709952208 4.549214255 4.116257062 4.342067459 4.062949624 4.123153406 4.22447608 4.568082358 4.269139479 4.355879155 4.484963035 4.535239529 4.457961356 4.299508895 4.406927538 5.031283459 4.491437861 4.391319723 4.307444939 3.993331365 4.301779623 4.365054758 3.995207866 4.495517781 5.248657755 4.791849547 3.990776258 4.32190868 4.21223186 4.571436725 4.516589827 4.33407653 4.183686787 4.287649313 4.322858841 4.686435794 4.625270971 4.889035099 +4-Methylhippuric acid/3-Methylhippuric acid 3.242186003 3.838006782 4.72389994 3.617350025 4.285847985 3.430341658 3.299994191 3.854158016 4.265667707 4.048860639 3.63506772 3.392771507 3.775575079 3.311462062 3.53486388 3.563054316 5.035692923 4.830488559 4.056129508 3.719104605 4.875061052 4.043001872 4.727923517 4.678198974 3.261332451 3.787440062 4.380707911 4.239506318 3.489953099 3.681724472 3.423700192 4.359213306 3.705276227 3.863801319 3.579115902 4.232934267 3.989144706 2.828714793 4.053322263 3.820650008 4.51670496 4.218154089 3.55698928 3.796179827 4.333344346 4.536109552 3.746730544 3.66862487 4.372877689 3.252182892 3.565487018 3.907467492 4.699838252 3.670167781 3.915211333 4.427240203 3.351711117 4.811761225 3.660818779 3.772154463 4.043751084 3.681462395 4.046173841 4.766900484 3.334301292 3.670113885 4.772820797 4.29531449 4.009630073 3.684002784 5.06283207 3.606905789 4.637433468 3.94127773 4.354952338 4.692823421 4.774194503 4.051864436 3.822909786 4.001355377 4.980129187 4.813669149 4.278915464 4.687543956 3.920432975 3.801401222 4.901679599 4.057478919 3.714000783 5.093593795 4.030363802 3.328740345 3.430189544 3.542149991 3.655292633 3.503782986 3.37931069 3.762022106 3.560671747 3.87060195 4.724289142 4.41258113 3.372111815 3.962788403 3.219974957 4.785031095 3.887703819 4.702313985 3.730125479 3.786802173 3.478025574 5.20801647 3.693294271 4.49022399 3.88518362 4.532512622 3.197668064 3.281755451 3.37419129 3.528354223 4.595557339 4.749444095 3.504930408 5.173401623 3.931227024 3.479985272 4.226737937 4.702685986 4.001274884 4.971668661 3.687486187 4.329314088 5.294186853 3.537910121 4.044053834 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3.720167164 4.169784214 4.897063157 3.68544467 3.86569931 4.689196506 3.897866393 3.794142014 3.850975689 4.235019788 3.524955218 3.880796285 4.846867984 4.89024387 4.28374836 3.501871884 3.963303225 4.905552661 4.24009914 4.251011554 3.922774364 3.405700073 5.209842071 4.43633749 3.891536527 3.827539915 5.140030622 0.774200433 3.512088114 4.941120561 4.940324628 3.604204321 3.573805923 4.010445643 4.689951697 4.391021146 4.019074005 4.597202794 4.094333085 4.737866293 4.370598755 3.354824729 3.588525617 3.831506702 3.521464814 4.038811788 4.145936306 4.365699413 3.700456366 3.422694759 4.037574947 4.243870997 4.38715451 3.836152376 4.8997012 4.004403763 4.419193927 3.928886687 3.67835637 4.511122077 4.042936657 5.191723108 4.62104547 4.292880635 3.867302224 4.051821403 3.394784997 4.40500743 2.98133431 3.68732597 4.554786612 3.981659372 5.142331726 3.931876155 4.089959451 4.085580871 3.538954692 4.736284869 3.889767971 4.003997218 4.013018628 4.212452491 3.890244016 3.922271194 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5.04203888 2.785235255 4.529918803 3.868256093 4.210892378 4.46946463 5.070258651 3.472230704 5.265001426 4.230849862 4.237273718 3.820685731 5.212253847 4.643910732 3.818041435 4.64304173 3.12925336 4.356430489 4.386859307 4.551006839 4.653505875 3.762843064 3.028805489 4.860588427 3.826419728 3.817281611 3.758577168 3.801144328 3.583683632 3.814659739 3.705067035 4.589866161 4.800213113 3.493052472 3.742016483 4.719003595 4.09790942 4.654825112 4.066664647 3.316518099 3.063257529 4.000521386 3.972275628 4.162260519 4.175203154 4.294818591 3.421239062 +Asp-Leu/Ile isomer 1 3.565668774 3.852858721 3.879880741 3.564682686 4.710113671 4.55116975 3.695178945 4.247001836 3.712261505 3.984288604 3.917378711 3.890765125 3.543724766 4.651064591 3.815146983 3.815150555 4.068184736 4.371105896 3.971377582 4.027466676 4.367170491 4.042295574 3.741666754 4.20102811 4.342835787 4.17420322 3.928458608 3.862280392 3.926513607 4.108852971 3.141985003 3.813761785 3.862874137 3.70531895 4.100139266 4.042578133 4.525508703 3.293875357 3.728479278 3.340645139 4.114004173 4.141048104 3.748848423 4.259877333 3.85133015 3.860894187 3.809091709 5.000292871 4.004028331 4.048112186 4.141997227 3.903943729 4.009746701 3.834078372 4.002027785 4.592409056 4.566161975 4.195677039 3.934984005 3.859685942 3.91713235 4.403929362 4.63108006 4.121769264 3.972122401 3.94123585 4.694467634 4.076473356 3.384724329 3.969896253 4.124555754 4.291495743 4.765049305 4.141516197 3.975304583 4.245336409 4.875945003 3.726321077 4.171078224 4.230344651 4.212779208 3.973315251 3.868219335 4.123885322 3.920136962 4.927573182 4.219414687 3.784140926 3.901462252 4.038136044 4.165447326 3.818607677 3.68906972 4.510378185 4.056725798 4.075731584 4.053874021 3.707928961 4.474975908 3.818300052 3.699826327 4.165658245 4.03244344 4.022639945 4.88659712 4.050419195 4.530303813 4.469849496 4.179626044 3.921154671 4.961601481 3.884401118 4.157084837 4.216008004 4.652233087 4.232467837 3.836656716 4.141358736 4.123154774 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4.086947335 4.174920658 4.206159456 3.839588468 3.838091939 3.774794379 4.424306609 4.068697118 3.991201398 3.927249755 3.975678213 4.096829416 3.717738044 4.08720699 3.978199671 3.829827008 4.244810982 3.722758237 4.358897813 2.888968491 3.703995527 3.113823624 4.079282303 4.308543763 3.747755945 3.669481017 3.725816666 4.035794707 3.986643078 4.940684113 4.064290762 4.202395404 3.937180612 4.200793944 4.026351442 4.153677293 4.173021887 4.271588038 4.486748851 4.114267113 3.838477101 4.078585282 4.006863725 4.594237645 4.46734983 4.326851716 4.033240294 4.193687642 4.522540873 4.386367131 3.542078022 3.979116399 4.118695498 4.372080404 4.992845647 4.489498235 4.359552695 4.147894681 5.012787229 3.658377754 4.201652414 4.292739568 4.27436741 3.954752559 4.248874232 4.492568735 4.320705664 3.151811925 4.265401269 4.076708912 4.020827518 4.142647366 4.125959881 4.07397474 3.972311304 4.564086403 4.265608214 4.227685179 4.131203988 3.978804567 4.590706577 4.242005483 3.947424393 4.336738485 4.180743873 4.144285582 5.154738984 4.008042955 4.404008875 4.481038822 4.279735464 3.962647071 5.046257244 3.836530257 4.011987968 4.180965881 4.853802492 4.143705998 3.505481722 4.120745236 4.198926784 4.326126935 4.307231424 4.317457612 4.344214192 4.832598033 4.374042843 4.180790859 4.495129722 3.661583344 4.06167621 4.150130119 4.284320457 4.081154259 3.630340493 4.036323557 4.713451898 3.99969989 4.184397041 4.273654916 3.70245369 4.000713807 4.501107852 3.971856299 3.960902201 4.39581004 4.080190148 3.908680386 4.091280842 3.932113042 3.752674945 4.057436382 4.449644361 4.957834805 4.194465225 4.902219052 4.41444862 4.109762702 3.850032506 4.479903996 4.019826802 4.766977621 4.355627759 4.0585683 4.137688213 4.163805445 4.337484871 4.12689227 4.239724642 3.826000674 4.363848699 4.176335656 4.132540582 3.519265279 4.47109615 4.780943674 4.408686361 4.035515208 4.136306131 4.032060219 4.463467627 3.775633 4.188471972 3.893531384 4.435022419 +Aspartic acid 4.262678588 4.27890607 4.225658276 4.476138406 4.460985917 4.545151204 4.522560646 4.475431781 4.209005592 4.180046318 4.16005695 4.421468273 4.388748702 4.352549399 4.12847357 4.184901912 4.549570048 4.173367078 4.291628454 4.319294546 4.242974259 4.259141715 4.216203577 4.348494736 4.338907201 4.053885537 4.339563874 4.446828294 4.230468175 4.277251954 4.171742446 4.614364493 4.470460386 4.092219862 4.538531438 4.440638407 4.236447442 4.411835682 4.233530765 4.08053554 4.235126923 4.192090111 4.142023301 4.302988382 4.05993043 4.20311412 4.422863583 4.324107669 4.533188105 4.475691705 3.871185851 4.34693586 4.341414804 4.323692961 4.487166077 4.234884194 4.216099462 4.207946943 4.303327018 4.325777063 4.509128858 4.328850097 4.224161426 4.335450004 4.486595736 4.290737374 4.490959188 4.29221377 4.225454829 4.278241644 4.405711668 4.359199699 4.595918928 4.587219 4.518146248 4.056587259 4.346690826 4.570292038 4.5259927 4.576586703 4.254662413 4.124010963 4.239099427 4.315199583 4.711455609 4.153856419 4.279177642 4.226742308 4.404647306 4.291688178 4.638932106 4.605944549 4.559172176 4.210165073 4.576131356 4.312549268 4.234737402 4.413174352 4.265497187 4.332071799 3.866636308 4.231928417 4.915587273 4.249946359 4.459828386 4.377559771 4.450261176 4.269753269 4.498859457 4.228849685 4.004985119 4.346706299 4.175066701 4.444966647 4.272671792 4.244531312 4.32861028 4.196503719 4.380912731 4.359964115 4.786543151 4.396605937 4.480341736 4.401546808 4.375524749 4.447226203 4.246014008 4.014349561 4.635260126 4.286113297 4.361436832 4.38005068 4.449588134 4.640204182 4.527806506 4.466498315 4.843512409 4.516375168 4.294984946 4.223742001 4.571174066 4.371175862 4.294453514 4.703905493 4.136668234 4.227950601 4.513499728 4.178149554 4.501025752 4.199546208 4.536350628 4.222118861 4.363362636 3.916198355 4.455878819 4.306149769 4.211902141 4.177757851 4.673196987 4.45218755 5.123631332 4.676638966 4.474865255 4.362297828 4.393770634 4.190091261 4.624370162 4.40069831 4.603209731 4.292025286 4.547317657 4.207222119 4.317516645 4.355591746 4.550290357 4.336649953 4.445650063 4.232604644 4.30997219 4.11302481 4.485478391 4.70388769 4.334297331 +Azelaic acid 4.419660232 4.331719762 4.105070118 4.017998931 4.320763456 4.641621515 4.262313325 4.34990778 4.389703026 4.222185372 4.306394913 4.374646182 4.107936812 4.147555437 4.201008048 4.401241876 4.101307687 4.203287108 4.323311856 4.487467672 4.44045598 4.452312734 4.150352842 4.519542455 4.403604916 4.400391065 3.989788573 4.323622693 4.356027191 4.105954576 4.35940848 4.181051397 4.069764588 4.178494823 4.141146987 4.284864347 4.331312311 4.256817435 4.463386649 4.159199057 4.345699881 3.698767227 4.093100102 4.207550656 4.721755879 4.276077494 4.143047123 4.589065698 4.247882546 4.371381938 4.364179692 4.120640136 4.135903267 4.370939023 4.483516694 4.300111225 3.941153425 4.416644324 4.143491019 4.269397079 4.533601528 4.19649434 4.368681279 4.220039485 4.369163352 4.044670291 4.800372446 4.125515535 4.114989694 4.407166225 4.302774187 4.239096951 4.265364148 4.491942289 4.539127651 4.387055684 4.070967586 4.508752278 4.484295378 4.643155318 4.101326045 4.127072916 4.351271653 4.380788342 4.14424422 4.353895492 4.194090304 4.305856519 4.245866724 4.040592761 4.570818987 4.62785576 4.431849101 4.586136348 4.446081199 4.301660938 3.923391335 4.271342995 4.423573291 4.587418138 4.170117976 4.468548523 4.503531248 4.381739417 4.326455394 4.470403848 4.344235214 4.141932499 4.257674802 4.511958132 4.084455224 4.031856152 4.637826906 4.275478332 4.43418192 4.526503455 4.268179272 4.318364802 4.308437288 4.426720973 4.623934797 4.346621361 4.268121756 4.280747466 4.69574173 4.3700352 4.181502731 4.557527886 4.209768007 4.180687626 4.199458399 4.890517736 4.622861485 4.405156382 4.195085295 4.619560347 4.352824423 4.601985619 3.945949999 4.631015106 4.17023225 4.223275026 4.62956488 4.834159251 4.35031656 4.529758367 4.78124723 4.639058245 5.229402349 4.497989891 4.419110774 4.305716213 4.057833853 4.252920508 4.648325263 4.667371532 4.572165234 4.071090688 4.731201764 4.961390875 4.524943152 4.327350087 4.481196266 4.341893765 4.588261689 4.321770124 4.395138059 4.082017183 4.882619869 4.581508888 4.201957402 4.305869926 4.157323655 4.342689116 4.412465439 4.342145722 4.241601737 4.272858673 4.550879203 4.418736326 4.72833252 4.704840337 4.483361327 +Benzoic acid isomer 3.86724466 4.830235949 3.371990466 3.724524736 4.593359452 4.475129634 4.404544358 3.80062009 4.033450942 4.023628658 3.560339441 3.646274254 3.793879755 3.960548607 3.882868265 3.8635655 3.982092479 4.436322357 4.60386265 4.229187283 4.557374199 3.934060154 4.363889045 4.668904859 4.04891203 4.690739606 4.247815988 4.668330869 4.328234534 4.269418328 4.126810437 3.953518079 4.172779268 4.412426553 4.402854078 4.613616504 4.641340405 4.796236726 4.471869267 3.941671015 3.84752572 3.208036698 4.184019866 4.452500648 4.372227003 4.169460637 4.150183071 4.549424457 4.032104265 4.214544995 4.569496073 3.688317021 3.10834869 4.352049489 3.311666784 4.141733121 3.918299997 3.780964142 4.320744376 3.982892553 4.64091688 4.373228446 4.261552223 4.097791803 3.670795474 4.396242491 3.813919078 4.020934002 4.385199217 3.905886402 5.086390448 3.724151855 4.489522484 4.200350954 2.669142529 4.301504613 4.208046126 5.141530156 4.488399492 4.254552479 4.316057597 4.643682878 3.745287505 4.451565957 3.548559987 4.227813502 4.315464425 4.496455658 4.368432829 3.535231191 4.032376879 4.124530226 3.62282921 3.860836217 3.434918057 4.17323652 4.126421038 4.301570983 4.473973934 4.176522406 4.402001114 4.103008308 3.696582161 4.161921504 4.214459269 4.476052273 4.661613675 3.953317719 4.264990228 4.626789052 4.473180378 4.440875392 4.337777773 4.24962481 4.190775428 3.503913429 4.806539772 3.897503877 4.452618883 3.660979183 5.055403905 3.629918612 3.943102669 4.136504923 3.652830768 4.060649065 4.363713269 4.68421532 4.192297426 2.449092304 3.927857274 3.916519596 4.758298107 4.419456818 4.441205202 4.342806485 4.218735428 3.368612825 4.261675296 4.210204621 4.361808051 3.258098474 4.313564459 4.447919526 3.777895684 4.738342435 5.045063367 4.252196229 5.168784964 4.197642957 3.449174298 4.043354508 3.500282664 4.491693476 3.833926081 4.244741652 3.387502428 3.990363047 3.783901796 4.957046302 4.920768214 4.230361223 3.839495619 3.466690619 3.317370441 4.045105026 3.684199563 4.930841987 3.64351065 4.297384713 3.412949662 4.785542698 3.871249626 4.058759109 3.869914287 3.713925336 3.618887388 4.726480066 4.417195207 4.943446055 4.531173371 4.776084194 4.631228479 +Chenodeoxycholic acid isomer 3.507941373 3.925771282 4.765679443 4.058410296 4.379708577 4.120224127 3.713847835 4.360354173 4.70760252 4.371437718 4.27336953 2.635281076 4.415442258 3.746504059 3.802174877 2.543100077 2.050700108 1.969647326 2.99768978 4.977562388 4.212606734 3.592982452 4.016928271 4.625848014 4.322543156 5.047045003 4.280442043 2.08903272 4.259786714 4.520288061 3.698278591 2.673198735 4.633860086 3.361460273 4.176894861 4.599913917 4.999576149 2.260693586 4.516827233 4.256867249 4.629254177 3.626356199 4.165334488 3.933252123 4.401083492 4.583573701 2.709789331 1.868952991 4.949901481 3.822191682 4.324816063 4.022703291 3.439310479 4.634524877 4.216094988 4.231859147 4.66647178 4.400668609 4.513140044 4.31195068 4.779355657 3.459720144 4.237240773 3.643603003 4.759696528 4.941188179 4.433579349 4.351944897 4.315998037 4.326456911 4.308246047 4.637071202 4.69218283 4.152005115 4.614292535 4.285853895 4.825621342 3.711659733 4.299844425 4.855587231 4.547221837 3.372626063 4.412995466 3.548617223 2.927091707 3.505983327 4.364590849 4.370660733 3.163967297 4.869475254 4.022382898 4.020379844 2.078041361 4.181789065 4.469936972 4.859991764 4.217793675 3.898650489 2.263610617 4.409587896 4.578269647 4.633729693 4.1883254 1.87319865 4.598833968 3.929685241 4.348302926 4.605760213 4.484275799 2.296821172 4.638026402 3.109039778 3.651418988 3.391045109 4.527867005 4.386992653 2.730485859 4.470469116 3.054544728 4.254628892 2.385672231 4.13386674 2.294196072 4.865618394 4.931505145 3.891391195 4.235427371 5.321327365 4.692607582 3.929578822 3.747802977 2.189379061 4.798063828 3.611876977 4.38822091 3.470181968 4.288691587 4.435782236 4.61284713 4.631626184 4.341863664 4.014778868 3.793060081 2.497074223 4.072061495 4.044848126 3.974251727 1.925228474 5.146688842 3.522145223 3.49403144 4.399741293 4.070313424 4.201690374 4.409887745 4.306922201 3.714865732 2.254297159 3.944242262 2.946780196 4.471536176 4.182635817 3.974935826 4.461502819 4.116024184 4.53762716 3.897607316 4.082289295 2.42103671 3.771373669 4.008274394 4.137858878 2.673488569 3.497436046 4.874294085 4.095410577 3.108550628 4.939562014 3.331501086 4.355573003 2.845169295 4.57217538 4.226315292 +Cinnamoylglycine 3.981493072 3.38145318 3.773392727 4.213982094 2.636678103 4.071693675 4.468352167 4.021831096 4.335168276 3.84517088 4.169279126 4.142754737 4.185027854 4.138618689 4.402825257 4.186151459 4.411143508 5.036492317 4.79363079 4.24198403 4.19201687 4.657107109 4.224470598 2.765067579 4.185186251 3.919484074 3.829968254 3.139920497 4.463297228 4.203553625 4.358672239 4.358932389 4.050169088 4.088081038 4.340176117 3.848532646 4.243706092 4.502075283 4.82751082 3.864127489 4.13962031 4.386215348 4.125163204 4.217052345 3.557211325 4.576291837 4.157731234 2.862549424 4.411196276 4.286959515 4.613576375 4.339227979 4.047718752 4.562922143 4.442263047 4.341079923 3.982857994 3.95864023 4.236168705 4.152828278 4.412463732 4.554884423 4.179345569 4.681306358 4.377676348 4.581915279 4.247910547 4.49246686 4.725415319 4.436272183 4.572363255 4.352343799 4.654007275 4.372625847 4.272813843 4.349168566 4.105642463 4.494268106 4.324235934 4.011180314 3.87059632 4.45573114 4.148122207 4.446481852 4.012837449 4.22899166 4.293131461 4.759998226 4.829804313 3.499708508 3.82189672 4.289494729 4.371023423 4.417145135 4.22884605 4.467948532 4.357859381 4.700377286 4.661754126 4.644376205 4.691236629 4.498077924 3.867461756 4.558512415 4.51886409 4.619495032 4.75800958 4.434091071 4.571050785 4.318337104 3.947094154 3.790356278 4.457757157 4.680595743 4.337914689 4.071425405 4.205047438 4.323923309 4.639034907 4.086533827 2.796163078 4.278473939 4.290473545 4.035656923 4.191229494 4.290289633 4.105652555 2.480299912 4.024928907 1.909413041 4.546822246 4.179494901 5.052545963 4.104876995 4.672142103 4.203594057 4.712279263 4.289812165 4.65659158 4.084470544 4.30619547 4.697303691 4.234114557 3.550354929 4.513428133 3.592831102 4.346351218 4.229610174 4.738759379 4.549610311 4.084909049 4.380632237 3.499457598 4.603229288 4.592609183 4.456325277 4.271144143 3.979528235 4.275387059 2.877957352 4.500019419 4.365478971 4.180982159 4.038244505 3.817049857 4.085993875 3.966608401 3.51202226 4.357201323 4.62605352 4.093691984 2.448281586 4.485115802 4.284985775 3.924255083 4.016974099 4.137850385 4.336442386 4.017521614 3.574428929 4.718589197 4.607571666 2.800889703 +Citric acid 4.077504851 4.418116654 4.179829664 4.21891601 4.294478657 4.386380244 4.342538906 4.504382392 4.364181148 4.3856178 4.336328879 4.214319448 4.24458253 4.379453801 4.38638277 4.229816961 4.206949058 4.007234362 4.403198012 4.355490907 4.262640972 4.401817172 4.160245819 4.238622591 4.356172032 4.278483031 4.12214848 4.249421294 4.284359674 4.428659514 4.305277236 4.582959827 4.426733677 3.989141659 4.153612183 4.326324 4.146511647 3.978088144 4.395500705 4.214737065 4.235471966 4.241519986 4.129240014 4.30572703 4.091757132 4.33469633 4.390361887 4.273269122 4.342692235 4.435575373 4.391680949 4.441500893 3.987215326 4.504239497 4.358940611 4.18108943 4.216449036 4.29453336 4.590707359 4.285538777 4.58748265 4.240657966 4.471357432 4.092048223 4.44978379 4.256149942 4.325522673 4.426666232 4.398155956 4.216700449 4.312543612 4.352312693 4.522150899 4.632509263 4.497808243 4.264470612 4.101238515 4.803635835 4.445090222 4.507573742 4.203389879 4.244376899 4.329599669 4.54621657 4.194664384 4.229358811 4.198673485 4.478897492 4.41969875 4.162589668 4.504561406 4.535043525 4.468853839 4.297846154 4.480632033 4.386634218 4.375390641 4.298979556 4.16589978 4.606823971 4.458084438 4.433566005 4.610187829 4.449839371 4.295141259 4.268788468 4.382832467 4.367319096 4.402874569 4.495818283 4.16737518 4.134919705 4.416967256 4.449627471 4.410254586 4.250476699 4.397093385 4.190519451 4.149563828 4.390926383 4.567602117 4.110992218 4.568871005 4.326483664 4.448367131 4.342656856 4.220538881 4.49454957 4.396657436 4.390698413 4.231093988 4.658871242 4.559750522 4.273189673 4.289997294 4.50213807 4.327969509 4.531107448 4.57057127 4.487136846 4.551011936 4.398514341 4.310492397 4.775140976 4.500933506 4.464731142 4.79126336 4.277375223 4.766941203 4.434689116 4.355348465 4.069434997 4.477047291 4.416940492 4.47885937 4.540242678 4.470577255 4.354146772 4.25825461 4.657387746 4.524995904 4.425918684 4.423807591 4.220249441 4.2343667 4.146649834 4.339864635 4.240285139 4.239470935 4.498277137 4.301630414 4.211137484 4.139805927 4.205307114 4.410704386 4.117727412 4.25231278 4.317697631 4.270759172 4.333403329 4.516882782 4.61094387 4.403323075 +Dehydroepiandrosterone 3-glucuronide 4.276798769 3.781078879 4.039522782 3.960037071 4.178258436 4.018968215 3.934194965 4.623505669 4.199948542 3.692954799 3.964720652 4.493531089 4.103096244 4.141067604 4.534587558 4.305692531 4.356197071 4.54901558 4.114247605 3.961314589 3.824267353 4.386985949 3.767656908 4.145823475 2.352751589 4.275257903 4.376408765 4.466288075 4.444300977 4.082227213 3.426317904 3.263286164 4.223090427 3.266308551 4.551056899 4.41694955 4.578512888 3.913795947 3.896087732 2.701147755 4.060341488 2.562186854 4.121758141 3.931054721 4.063997943 4.536004278 4.142323258 4.112047355 4.097004432 4.02244341 4.289882331 4.404824156 3.766264911 3.890008034 4.620480792 4.041278847 4.198860395 4.269503668 4.183370516 4.45957499 4.312772594 4.537418847 4.111873681 4.289976565 4.607317026 4.396042779 4.486929944 4.261456436 2.912939871 4.824696635 5.056527217 4.660268222 4.716478598 4.589009119 4.335007771 4.049710962 4.533068101 4.238152845 4.436220149 4.723204056 3.642979904 4.223197507 4.598402197 4.52839758 4.287724036 4.159411925 3.422501791 4.043958831 4.596367832 4.682379446 4.473615541 4.337666023 3.368514241 4.05741348 4.258473989 3.947929597 4.206227507 4.377585064 4.828426575 4.559011324 4.763211003 4.127554133 4.137573465 4.240936269 4.125518335 4.733855584 4.115354602 4.469567954 4.227271411 4.384356153 4.201614654 4.424910841 4.045683947 4.468709325 4.510480592 4.122238751 2.837334248 4.526852821 4.443386714 4.753242371 4.456891562 4.279848041 3.910235797 4.684401392 4.440231203 4.55350565 4.071463397 2.645389586 4.603618575 3.846342744 4.459314348 4.275986398 4.350106002 4.527922049 4.467808628 3.675637641 4.589111468 4.85519866 3.913570732 3.987763603 3.942768956 4.478996691 3.154717349 3.842394056 3.649086253 4.12888335 4.709174391 4.316752449 3.887648927 4.177376306 4.009898563 4.027277889 4.41227298 3.658139212 4.245525669 4.10177903 3.423780008 4.025636917 3.482065651 3.995979529 4.090641913 4.433671682 4.475847301 4.648027547 4.159744586 4.028173259 4.558608579 4.66834237 4.49949061 5.2370236 4.459156173 4.216167577 4.282642946 4.273579314 4.395864412 3.982069449 4.216899501 4.962730767 3.892943398 4.475482245 3.757587359 4.061018872 4.241429028 +Dehydroepiandrosterone sulfate 4.462774103 3.806104468 3.193502082 4.165680276 4.36325294 3.986996779 3.040706678 4.237767949 3.395426635 2.80571715 2.973556839 3.77167612 3.367209969 4.849470567 4.684479794 4.368515859 4.544111563 2.628914977 3.755359012 2.511892665 3.716167025 2.929191267 1.209995376 4.650028868 1.745754697 3.06543409 4.569901235 4.786453478 4.144206201 3.103368686 2.52474703 0.747665007 4.166963983 2.084833401 3.530892585 0.791734296 3.643083892 3.479545161 2.552174632 0.346039693 4.945757816 1.133210407 1.952747771 2.330401027 3.243393384 4.190152769 3.692192126 2.465526561 1.256372699 4.087392457 2.560943591 5.47507585 2.807051086 3.628604744 3.7964178 4.920367673 3.475439631 4.357577873 4.868821768 4.505226713 0.464877101 4.112521991 4.775341177 2.979097854 3.072331483 3.896636924 3.863157016 2.022925428 2.251287169 4.927737534 3.690753284 4.965086285 4.098471547 4.708469101 4.503314855 2.684088184 4.545998626 3.65545313 4.437748359 4.394655802 3.010988388 4.008899078 5.061204893 4.13886103 2.45401195 1.953983917 0.205296111 3.988508878 3.813906086 3.707777488 4.477249749 4.648108725 3.046462587 3.690242651 4.519137849 5.1733046 0.195216736 5.019899417 3.446353932 3.510694699 4.758013647 3.154688663 4.152636032 3.399446589 2.541226364 4.92704426 3.744509154 2.332051425 4.561346499 3.57022554 4.720462895 4.715345792 2.291911696 4.097627684 4.532155882 5.261171351 2.098449001 3.664599928 4.43512973 4.780002575 4.891994981 4.805086124 2.629334533 4.530957138 5.327150648 5.248427446 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4.101742789 3.924571246 4.220714116 4.744405675 4.115053019 4.417116589 4.381296648 4.039283935 3.820099447 4.405153911 4.044221147 4.017472529 4.608555228 4.447626989 3.74522803 4.315010353 3.920601108 4.564197092 4.019064285 4.090617721 4.529227654 3.985450945 3.837148292 4.054284957 4.515650688 4.295487951 3.897571748 4.568120016 4.202248138 4.493703478 4.002694787 4.397870233 4.276456292 4.464801323 4.48006596 4.284473803 4.452749729 4.583315737 4.176740017 4.436546934 4.043574325 4.48191981 4.518593587 4.582609617 4.550368273 4.194412184 4.430053168 4.332653306 4.516097638 4.122816826 4.418055309 4.311167887 4.527135021 4.193220117 4.325525823 4.431114072 4.412475696 3.961759124 4.472920562 4.491854826 4.353161204 4.230446609 4.461841701 4.240114051 4.261996417 4.229056336 4.509750988 4.594264015 4.265426127 4.158068857 4.367438388 4.479172751 4.624056505 4.2117965 4.062587596 4.479710338 4.327326786 4.204462767 4.438829314 4.363576514 4.287107355 4.494813529 4.32899983 4.615795946 4.378240925 4.464453227 4.317035795 4.20294491 4.275224415 4.379870567 4.350606526 4.384260999 4.290580334 4.087801267 4.383898237 4.268091741 4.44075611 4.358408187 4.295002064 4.315325088 4.458625434 3.958149971 4.63928543 4.264634104 4.527305062 4.323019435 3.869954663 4.216087189 4.561983858 4.258991725 4.630221462 4.283141961 4.360775599 4.30971222 4.117800265 4.327466748 4.554773463 4.363406949 4.062461163 4.427888115 4.487732816 4.259478468 4.351510889 4.559948566 4.207323508 4.396105927 4.269430146 4.537192424 4.575133862 4.53503675 4.208887536 4.060288407 4.242601782 4.216701385 4.423571944 4.045791977 4.149163676 4.435973623 4.243145897 4.487064413 4.557092107 4.444706032 4.492528407 4.446077652 4.609683839 4.418081995 4.203722142 4.372006572 4.403779348 4.40372037 4.10756845 4.560273507 4.467803675 4.46799011 4.300581145 4.497071019 4.029266802 4.094641593 4.384376434 4.555933527 +Gluconic acid and/or isomers 4.288424392 4.586464143 4.096406768 4.743170328 4.614798261 4.334139437 4.334812906 4.311405036 4.302074672 4.417309999 4.492846018 4.287708199 4.069351094 4.338178918 4.244554179 4.155565546 4.455517406 4.305656617 4.286882088 4.501016356 4.633382629 4.237331943 4.333312107 4.541545839 4.363970996 4.250851577 4.229871214 4.124341226 4.302626561 4.223284005 4.27663771 4.66965947 4.437051103 3.990947766 4.410325378 4.406677391 4.289133131 4.891101012 4.59474552 4.024250536 4.30814475 4.335607668 4.465820267 4.238130867 4.152474787 4.477980082 4.775393527 4.331275942 4.315858666 4.86116818 4.306486229 4.463550618 4.255787862 4.565648228 4.098849778 4.225365836 4.464309223 3.951214582 4.294821998 4.204050582 4.520976448 4.192166713 4.251692465 4.571597715 4.395211919 4.502530481 4.382810711 4.396060235 4.297746803 4.172879836 4.648445547 4.435480638 4.334860488 4.637108479 4.419658139 4.038422025 4.319330704 4.685101468 4.208779342 4.502420339 4.093845636 4.127934308 4.16859421 4.535808364 4.673648155 4.419672503 4.140732801 4.196191326 4.333772597 4.291233588 4.79131544 4.498230116 4.181557915 4.215922508 4.339138858 4.57319021 4.529636955 4.612799033 4.919131291 4.9284841 4.471982281 4.440686778 4.615649344 4.287490778 4.262995325 4.201766817 4.54356148 4.292915998 4.369026835 4.312853392 3.857356142 4.098567751 4.645152114 4.501253275 4.126585605 4.119398536 4.511175985 4.006067211 4.728682092 4.19126913 4.784383669 4.218583032 4.547149993 4.409090468 4.51924787 4.12824995 4.338278599 4.230104604 4.403666108 4.136804607 4.492035639 4.543837928 4.421245944 4.644026482 4.823819105 4.457334337 4.693968815 4.540632038 4.515255439 4.454671313 4.490168666 4.268034809 4.538180913 4.562580442 4.488559141 4.456053604 4.957910441 4.0825066 4.871432432 4.450047507 4.351347092 4.611879918 4.301500998 4.042500906 4.746972737 4.307252959 4.202920681 4.146884036 4.55515979 4.707612866 4.960789453 4.41567857 4.30492075 4.287666609 4.258084569 4.097221445 4.200243655 4.569986114 4.752594107 4.230731381 4.115842036 4.035500892 4.018950475 4.149248577 4.255083634 4.193371109 4.197902024 4.609683981 4.444646774 4.222413604 4.686411136 4.698504562 4.655849225 +Glucuronic acid and/or isomers 4.271366191 4.701159301 4.123024802 4.593438405 4.461186024 4.461209004 4.403805891 4.311554558 4.399577546 4.496805888 4.500638666 4.164579599 4.334987057 4.376192557 3.991583612 4.186607076 4.347665477 4.486804468 4.500537372 4.378087193 4.763216754 4.262786103 4.405584331 4.436115874 4.833583028 4.427332438 4.254928471 4.191148247 4.164003858 4.211414357 4.40029428 4.652006767 4.234581018 3.925505755 4.29158863 4.63972097 4.355845373 4.791065561 4.550170283 4.536819879 4.199876416 4.352640002 4.454134858 4.284097379 4.123958468 4.313868915 4.565713644 4.2227023 4.284026971 4.804028593 4.34685005 4.31365789 4.269580119 4.384673516 4.19370113 4.400954361 4.46946632 3.930447474 4.114132741 4.161409986 4.657764195 4.110944031 4.304024641 4.496537101 4.340157285 4.460184295 4.48676052 4.351511201 4.609899836 4.194347929 4.71445962 4.451351678 4.320990064 4.509829833 4.407099529 4.274713387 4.179513012 4.728828996 4.275315177 4.524858145 4.155684006 4.134553771 4.138420925 4.52706411 4.542523828 4.353587554 4.117694967 4.221735263 4.395375484 4.441417 4.757241675 4.557190558 4.336935492 4.313678423 4.165956075 4.438654172 4.317108606 4.643222381 4.823917089 4.757124104 4.526940555 4.293017068 4.634497537 4.304945987 4.128651393 4.236591095 4.62083142 4.253793055 4.260887261 4.463076034 3.947016873 4.252188133 4.601315978 4.309012716 4.218295889 4.104346454 4.651257929 4.102027888 4.576388588 4.296127887 4.925470856 4.236317019 4.473424798 4.420078908 4.581094731 4.126071767 4.465282709 4.370626161 4.4526407 4.409319087 4.353225366 4.578216176 4.780284989 4.689984852 4.724880212 4.400270774 4.637205492 4.533178539 4.637404525 4.365253024 4.289205138 4.772162488 4.718525802 4.572691117 4.615688571 4.483896448 5.031608579 4.205305746 5.033855141 4.49037167 4.140360089 4.396103662 4.110661472 4.206002781 4.684798049 4.464536729 4.339877584 4.109274715 4.508938492 4.848693614 5.033430477 4.367734941 4.334701612 4.248635497 4.240374668 4.032511335 4.236367275 4.649372693 4.771255786 4.283868821 4.06419123 4.137905682 4.170213881 4.250849781 4.19224627 4.149106184 4.20204857 4.833398932 4.340235864 4.415464831 4.563314371 4.694615119 4.555721553 +Glyceric acid 3.928441136 4.286770493 4.273123 4.606753207 4.64100415 4.429627888 4.612894346 4.610948045 4.202411791 4.221061658 3.878630073 4.428565809 4.445767061 4.515143855 4.210898193 4.166359906 4.575555081 4.580435326 4.297340458 4.197865321 4.334587751 4.17863049 4.178598739 4.100926903 4.345698323 4.084210798 4.267958737 4.1002765 4.204520988 4.199363764 4.499614778 4.386924668 4.700949574 4.279806529 4.27608955 3.6171838 4.389084605 4.936596686 4.839891844 4.257990692 4.347674977 3.954513416 4.156313677 4.302203696 3.851900697 4.32199623 4.610968647 4.072599081 4.297140004 4.337220064 4.295564024 4.14503705 4.557721906 4.297157481 4.535912267 4.513219312 4.073307459 4.309830895 4.261370736 4.169953605 4.325160686 4.125384861 4.492016277 4.182951346 4.27418143 4.455514949 4.252490733 4.135499815 4.959001676 4.208756998 4.255658201 4.510071226 4.351455709 4.353018111 4.300336458 4.286622889 4.315764156 4.70714448 4.178419881 4.58680404 4.155225378 4.221365498 4.28357326 4.220797452 4.492940184 4.283305837 4.214136554 4.40030801 3.878930795 3.917628299 4.051372805 4.693443443 4.082046293 4.443490865 4.500135979 4.344568955 4.440062967 4.704294898 4.704993631 4.709719753 4.038714981 4.490687448 4.87576752 4.094444621 4.202122109 4.076262016 4.40792521 4.193863259 4.526814771 4.432636968 4.06035193 4.242366649 4.300016563 4.513712914 4.349278523 4.251172035 4.152005968 4.093420178 4.28415043 4.472345674 4.432557868 4.210783209 4.343636549 4.280924321 4.446766508 4.358339775 4.073934813 4.554157338 4.339725371 4.310721585 4.21488806 4.900726429 4.730866086 4.366523492 4.543976549 4.46448814 4.371120421 4.512298743 4.234110766 4.641300242 4.357193334 4.314671053 4.542279793 4.831016079 4.370132937 4.361551769 4.749356447 4.228493064 4.514822819 4.646515789 4.778158946 4.370142115 4.308389396 4.458286906 4.740605349 4.274681914 4.6164659 4.456347692 4.322446637 4.255126871 5.247732175 5.144088293 4.644289353 4.324081338 4.017114805 4.166832239 4.409090138 4.105460028 4.168033923 4.255789191 4.44799317 4.128816434 4.226452017 4.031518286 4.13311698 4.044891998 4.146103434 3.781074624 4.391660363 4.034566721 4.341684644 4.515700719 4.236870172 +Glycocholic acid isomer 2 3.536032693 4.157624454 4.298946708 2.519657942 4.743202379 3.39570504 3.371440111 4.421920583 2.503637125 3.624656055 4.147178348 4.158125946 2.648425962 3.422973331 4.483293618 2.665736818 3.505113524 2.512092533 3.383278939 5.112191409 3.272766939 4.208323 2.575356958 4.115082081 3.217045903 4.702379575 4.561483821 3.471252879 4.577166533 4.186974325 2.474061884 4.112328406 3.587844246 3.826763987 4.900055495 4.585315345 3.966187289 3.56815921 4.2549843 2.710511973 4.549213369 2.246006939 4.084428672 4.464554527 3.730727402 4.15048329 3.659977118 4.593120958 4.410260041 4.042066293 4.564941294 4.248780654 5.039407221 4.396215615 4.220211336 5.106940358 4.188273973 4.753432265 4.719703688 4.549634781 4.655360686 3.886329136 4.365732779 3.918807491 4.818029932 4.939282744 4.201920401 4.089130179 2.844922931 4.433219112 4.525999827 4.725981348 4.001099757 4.623524075 4.208678699 3.940473596 4.967101792 4.200734883 4.209750137 4.908367108 3.872810389 2.577793143 4.33765289 4.404178344 2.543490516 4.141548374 3.508112087 4.12943616 3.660550284 4.220594551 3.687523719 2.767088158 2.443559356 4.510595559 4.484435491 4.633007682 4.233395418 3.393447626 3.433010365 2.605926666 4.858259157 4.643363581 3.075541631 3.834661675 4.803825432 3.236413412 3.85235151 4.605758379 4.548668362 2.761326164 4.103823816 2.186710204 3.346652109 4.262282784 4.383628735 4.154928305 3.173874266 4.465277975 3.700816243 4.12181461 4.589971494 4.310824712 2.847264644 4.372200803 4.666494075 4.479254269 4.441723528 4.306119965 4.413075493 3.674599668 4.501349894 3.974337969 4.536102309 4.374249149 4.402790156 4.102828814 4.641836485 4.931167503 2.540533851 4.016734529 3.882649308 4.611452286 2.917099233 3.018699354 3.862667826 4.569708658 4.195328578 6.025757653 4.717900745 4.109461592 4.262823299 3.959607876 4.473052464 4.108500163 4.242025512 3.949034217 4.2055663 4.035383383 4.068856044 3.819168201 3.361419303 3.006057786 4.160477165 4.629322278 3.931442908 4.583369317 2.52265633 3.864044121 2.979836788 4.045046817 4.267926146 4.048694802 3.926404985 3.843748764 4.59413546 4.698549998 2.714472817 4.412781845 5.234317683 4.536384237 4.202485253 4.682541821 4.487952687 +Glycocholic acid isomer 3 3.467331262 4.170019176 4.04584231 2.687939091 4.763984145 3.371073818 2.494700341 4.302818389 4.45399502 4.165655862 3.527396783 3.730585908 2.629218779 3.974577013 4.802508576 2.743153524 2.656180829 2.639756175 3.542011058 5.402272234 2.433761955 4.001526184 2.580462292 4.183075561 4.532942515 4.91137872 4.161312222 2.591561029 4.393354458 4.274987453 2.624819769 3.167670574 2.525878409 3.44211031 5.054551403 4.65929276 4.194470749 2.762163163 4.203149754 2.681079551 4.338768539 2.388412598 2.502714904 3.778795532 4.125938628 3.591436427 3.984097743 2.500698032 4.518881937 4.225983659 4.682757884 4.339686802 5.162326893 4.56970268 4.178683 4.353258076 4.492312217 4.49550535 4.829897118 4.121161592 4.959909396 3.67359465 4.326996595 2.466536354 4.471239798 4.762237981 4.006352223 4.059831908 2.891283149 3.855337397 4.403548201 4.596942517 3.847451042 4.599716326 4.11146372 2.995880319 4.914134649 3.623684349 4.054143915 5.154447667 4.209719859 3.197338344 4.342324125 3.64608438 2.673888777 4.184418421 3.49755383 4.102705898 2.847451728 4.069953636 3.151155642 2.897919474 3.535559038 4.476392851 4.506888278 4.640959992 3.695300023 2.634711625 2.705573898 3.892964816 4.868357281 4.741362155 3.804761636 4.090670268 4.849567967 2.684060467 3.98536555 4.767495699 4.624236904 2.739978116 4.235944884 2.323464628 2.334232998 3.679268851 4.505571868 3.799660576 3.173232091 4.392114814 3.46296181 3.474923848 4.550923638 4.610294603 2.946620374 4.148855703 4.267692032 4.509845676 4.237966062 4.153686941 4.634871583 3.476856256 4.31635168 4.048111723 4.626485841 3.582603081 4.234639337 4.001699954 4.989873042 4.858925268 2.633326774 4.320459742 4.623435508 4.78853966 3.994614008 3.813997328 3.850859237 4.628223874 2.919864842 3.365408732 4.596921597 4.022860408 4.653440735 3.325230069 4.42447248 4.328408788 4.32751312 4.30098646 4.001387705 2.465031453 4.178630302 3.025340403 3.391410045 4.116948408 4.131858156 3.741293737 4.22360699 4.418004585 2.516043568 2.581272632 2.964046324 4.151510187 4.024158064 3.343212416 2.479626288 3.055575302 4.49018465 4.406945093 2.687871809 3.945995402 5.960429978 4.445126639 4.082619463 4.560025299 4.427960683 +Heptylmalonic acid 4.299341699 4.587916986 4.245114639 4.101908743 4.270874337 4.417991574 4.389124895 4.433952209 4.023465338 3.178928661 4.334173906 4.085223134 4.12631072 3.976001645 4.317494727 4.260280913 4.353529838 4.372408327 4.387316136 4.096800815 4.348361642 4.575197828 4.279671433 4.302046194 3.968492364 4.259355149 4.488639946 4.210616387 4.553557477 4.267628155 4.258225225 4.165941408 4.138713958 4.128371814 4.386588411 4.128157269 4.204054638 4.070802904 4.189612456 3.871673193 2.810881009 3.917182417 4.225714769 4.12660887 4.122921351 4.217599113 4.038259209 4.316820062 3.92937153 4.34567719 4.200202588 4.21874852 4.383751316 4.320500946 4.384915425 4.266910187 4.243456253 4.268981923 4.154994917 4.367063825 4.579474298 4.15440187 4.282061347 4.393613461 4.094841008 4.694408792 4.482884297 4.354927869 4.145848602 4.379481338 4.43351869 4.084361267 4.382022154 4.523537809 4.330448318 4.014939866 4.280868336 4.447454727 4.520675798 4.763367 4.137858374 4.36968073 4.384717857 4.290442682 4.336049154 4.306504961 4.135101302 4.430871761 4.002378762 4.380132417 4.322680735 4.729687254 3.921150585 4.533774511 4.389253474 4.308995579 4.315712146 4.302363603 4.65561906 4.253077044 4.446069206 4.403475926 4.407114925 4.46916994 4.447080367 4.383714826 4.33772838 4.342121246 4.386683226 4.586079446 3.92659341 4.030748056 4.501346433 4.442128437 4.167966127 4.426717505 3.93526222 4.280209598 4.400839445 4.287299163 4.822050529 4.280223497 4.300257928 4.197441025 4.39458742 4.363714115 4.366069656 4.369664727 4.406489142 4.265505322 4.46858944 4.551488409 4.457948422 4.635960338 4.381154144 4.441256531 4.625869451 4.586694526 3.830120094 4.547904731 4.203003359 4.357710018 4.215141513 4.704270183 4.490997194 4.511836712 4.773444499 4.288127062 4.739196982 4.46211346 4.375795785 4.252357671 4.233088587 4.372344159 4.435643736 4.256285744 4.265061084 4.210479466 4.536633127 4.537628515 4.676421216 4.370838851 4.54567416 4.247712169 4.655694544 4.446052547 4.538551442 4.673979925 4.886256786 4.31906369 4.307278845 4.344951304 4.306520411 4.033535609 4.392998165 4.313706179 4.46248253 4.464805334 4.315697852 4.568915849 4.203649774 4.68775279 4.641594557 +Hexanoylglycine 3.700494627 4.288871652 4.154404935 4.076289465 4.575927515 3.904992197 3.877884894 4.230920953 3.912197505 4.273305742 4.04434945 2.993146422 3.84732681 3.773504324 4.685415827 4.26524319 4.055709818 3.874207291 4.721702794 4.721865525 4.074654967 5.165928117 4.217471496 4.759010737 3.440134915 4.036433773 4.111448656 3.696996627 3.828093211 3.969416085 3.371515451 3.893078862 3.924494652 3.744384645 4.299485384 3.825071824 4.292822345 3.472324466 4.060129116 4.02139235 3.602056594 4.019331842 4.452872236 4.058684176 3.704841558 4.113694448 4.243168488 4.291987266 4.093927531 4.42962114 4.231859965 4.41308139 4.127127886 4.590475637 4.164126598 4.239903169 4.263443759 4.095233506 3.948729151 3.630245817 4.390515629 4.531417942 4.127467131 4.382605722 3.641129253 4.667126208 4.499317776 4.100654988 4.331412623 3.825943385 5.050810051 4.424137617 5.023901082 4.627349096 4.425803649 3.953190556 3.800013717 3.387310875 3.98224588 4.160874031 4.025227766 4.240543744 4.413778962 4.427210559 4.499488755 4.400583094 3.654638749 4.671665856 4.149785773 4.056785881 3.854814709 3.874020972 4.126766339 4.731710777 4.264126464 4.485543686 4.086891547 4.596189218 4.379696931 4.558138326 4.535314492 4.394477612 3.946615262 4.464555803 4.203129498 4.609836496 4.584734376 4.379476498 4.115377816 4.173452852 3.860464301 3.853873629 4.106562063 4.768727148 4.219198021 4.032664636 4.162961393 4.356278414 4.86248789 4.269870265 4.621240262 4.246288764 4.130236692 4.195049429 4.628061846 4.041258601 4.430404415 4.198708588 4.415141749 3.762758065 4.677546029 4.298691096 4.523061592 3.975102972 4.418691095 3.929631039 4.257038095 4.594092916 4.579044601 4.07388784 3.942673155 4.192940523 3.838638669 3.985651255 4.281830481 4.534500588 4.518562277 4.567908445 4.100328869 4.176395675 4.336645865 4.746218793 4.271558047 4.314564898 4.132986243 4.296508856 3.896188465 4.403554337 3.776969919 4.072859857 3.943616844 3.915657387 4.110123161 4.993007277 3.939471184 3.850110737 3.984209632 3.819836878 4.120613502 4.762192373 3.85077852 3.743866422 4.082495999 4.169428674 4.247367805 3.701030497 3.782027769 4.363680085 4.333121886 4.719125891 4.829008954 4.236023979 4.450432172 +Hippuric acid 4.281181406 4.274764926 4.030600936 4.4377587 4.105510329 4.297233813 4.362889394 4.210852492 4.324765336 4.328093819 4.358286798 4.242481939 4.235294745 4.374712297 4.39645747 4.205689469 4.344658945 4.229599057 4.440386625 4.41045519 4.328135438 4.28950172 4.389438315 3.618722405 4.546502642 4.27928942 4.260910723 4.270060243 4.298188292 4.138378854 4.365884829 4.348309997 4.187430215 4.210255226 4.301518791 3.994188744 4.472814133 4.556826429 4.662422262 3.890562992 4.301730957 4.057448074 4.21002059 4.355647617 4.045400853 4.329895602 4.322173362 3.834974431 4.45184378 4.606589789 4.388172638 4.151875298 3.999333439 4.304840899 4.216879626 4.40497743 4.224938416 4.087002099 4.211363835 4.237846424 4.503335486 4.268106624 4.733404738 4.356578299 4.540218616 4.193280808 4.319896168 4.48671195 4.482043682 4.178296434 4.660852766 4.20366686 4.310835914 4.286814768 4.10728861 4.291238889 4.380042706 4.922998331 4.478193264 4.270458553 4.319780156 4.392282318 4.226292111 4.408696132 4.331386823 4.148944199 4.274367842 4.617327952 4.552965506 3.893501845 4.614562993 4.884670776 4.407130077 4.220684568 4.228891984 4.327189976 4.36006739 4.409281652 4.484422172 4.69733527 4.539179502 4.475007184 4.315367934 4.374963685 4.371871127 4.287049949 4.589736242 4.489876183 4.448628035 4.640588131 4.188972462 3.996302392 4.790488834 4.276373806 4.435834282 4.23276951 4.685424215 4.106025464 4.25233276 4.159998736 4.101688019 4.242501128 4.559037747 4.007443418 4.256428672 4.281113631 4.095520474 3.924342946 4.128061232 3.889590709 4.151648869 4.285397077 4.728645432 4.741148141 4.585295007 4.533389542 4.382599634 4.363833136 4.812642141 4.593856163 4.846698618 4.302381024 4.520806167 4.373805782 4.402355933 4.170850464 4.698599386 4.08915133 4.946422722 4.427300849 3.962706786 4.260480364 3.748521079 4.453949385 4.578057907 4.569995861 4.291736306 3.826629402 4.499493406 4.605220817 4.836919162 4.535375651 4.13720766 4.048475513 4.258218387 4.113680538 3.943688485 4.514435711 4.640780843 4.143918073 4.072874384 4.35791414 4.256345532 4.148999488 4.134123407 4.194779022 4.254028219 4.539702312 4.099636862 4.351963388 4.456370849 4.751454705 3.896687817 +Hydroxybenzyl alcohol isomer 4.238095945 3.602193865 3.948782363 3.368220034 4.324214366 4.043064848 3.778587616 4.278639704 4.578267158 3.88599815 3.910158559 4.149224738 3.83544383 3.636450775 3.920965394 4.055184269 3.967744016 3.95438243 3.840417028 4.615547066 4.075727845 4.111320633 4.011566708 3.826437949 4.242439967 4.385580069 3.647015945 3.903041839 4.416234287 4.206459426 3.981062813 4.34793272 4.136204117 4.054272057 4.26208997 2.618565082 4.154186878 3.785708712 4.46076539 3.996754115 4.468887035 3.667304739 3.672568761 3.769788931 3.57958633 4.490505476 3.817725974 3.920914438 4.990518828 3.805283938 4.265493802 4.196331358 3.884832901 4.333636998 4.14591893 4.418813752 4.155670063 3.924153826 4.814997891 4.535243211 4.231423076 3.78947273 4.723121412 3.976255353 4.333769207 4.059959077 4.289629231 3.910171146 4.156976673 4.01458566 4.269220734 4.31459281 4.114280729 4.432281478 4.64705089 4.404234273 4.603482331 4.267855985 3.977068906 3.933572706 4.214823939 3.881594303 3.653798241 4.32665794 3.750840076 4.325983718 4.912840068 4.542411988 4.613574103 4.195678046 3.945161317 3.721114131 3.966845221 3.872586236 4.219960639 4.496731561 3.898041059 4.882479632 4.42627767 4.328235308 4.294927583 4.630495646 4.25622935 4.133590699 4.162605733 4.372019817 4.287660371 4.479711336 4.174157489 4.120745738 3.82068464 4.245268805 4.070527458 4.036357352 4.638982812 4.074242087 3.818249513 3.599702831 3.971269738 3.46108935 4.036540915 4.516148364 4.612132391 4.468767731 4.303020879 4.115533454 4.650413816 4.19214737 4.218245071 4.063104951 4.393212353 4.406739821 4.371388454 3.847027409 4.659754156 4.20053985 4.297973276 4.40761158 5.525149578 4.182043465 4.322445192 4.099210001 4.268751616 4.443693583 4.184085991 4.233128083 4.619077472 4.450312072 4.49148768 4.765013638 4.18336194 4.311638131 4.034342256 4.141411593 4.197153012 4.166333722 4.374668288 3.901828407 3.642516999 4.252584517 4.457777181 3.623378123 4.245376308 3.907968699 3.73256083 3.990035382 4.13804275 4.039730651 4.070395479 4.458161978 4.007137476 3.868736136 3.870190818 4.187933308 4.223019968 3.973337482 4.373276529 4.17072504 3.988192913 4.114129541 4.236625508 4.189598627 4.550228372 +Hydroxyphenyllactic acid 3.959217417 4.7746982 3.457264319 3.805230444 4.567749234 4.413443475 4.398338756 3.899031787 4.182781481 4.052861502 3.701510177 3.727090801 3.832110389 3.945884164 4.001123201 3.93428456 4.061211166 4.452515919 4.651141269 4.221234657 4.551629486 4.014022002 4.347069881 4.607224561 4.140099182 4.623355189 4.229334657 4.610683883 4.300694283 4.257820381 4.196057652 4.033600172 4.190181129 4.363748239 4.36225888 4.529039362 4.58501606 4.721550016 4.48959368 4.031103382 3.887439925 3.421020593 4.209418663 4.399725994 4.344333961 4.233509276 4.196792095 4.46755515 4.057574804 4.237395496 4.512004238 3.728033819 3.203497905 4.328205079 3.501965065 4.175298261 3.96565232 3.880560295 4.33875911 4.003871643 4.612304589 4.336677673 4.282635551 4.047371866 3.778759797 4.369080432 3.951525215 4.112165721 4.409239866 4.004693373 4.986103581 3.88109775 4.408585254 4.225526661 3.201573806 4.27269161 4.190592708 5.077770746 4.44546873 4.287048036 4.288975789 4.541632632 3.806530397 4.403872445 3.718781541 4.298385818 4.279111453 4.435975955 4.342274794 3.669728066 4.055568739 4.270918034 3.77441146 3.899089252 3.607303096 4.20983163 4.151141669 4.290911369 4.457272827 4.208096346 4.338810266 4.145108336 3.792040108 4.198380221 4.170382368 4.466278666 4.586087143 4.012170362 4.277405452 4.562791765 4.407174915 4.395096692 4.316153913 4.261480471 4.14413833 3.634536583 4.757604108 4.003506306 4.410089439 3.781970132 4.968567493 3.797772595 4.079334447 4.09508471 3.745488717 4.053733869 4.335520026 4.609481364 4.155458247 3.339208362 3.996329249 3.983570608 4.74241778 4.360508239 4.407460709 4.266838128 4.281466815 3.462959414 4.29828428 4.223274125 4.378904878 3.402341252 4.387389769 4.499347989 3.862868802 4.648858889 4.977407635 4.258109138 5.093650954 4.190659695 3.598162996 4.093556916 3.690273805 4.444775963 4.035539612 4.211078784 3.60366961 4.031757488 3.953881579 4.932062447 4.902649063 4.325015164 3.961916218 3.655265521 3.477494018 4.067113425 3.748321748 4.847839447 3.844473841 4.281623768 3.542234664 4.720023914 3.979118095 4.135740449 3.923872798 3.877114564 3.662919671 4.687393606 4.39528041 4.843950551 4.546663495 4.766393928 4.61182424 +Hydroxysuberic acid isomer 1 4.144705403 3.914817917 4.118942163 4.016531806 4.513976916 4.522243053 4.285403698 4.342154264 3.924279126 4.366647384 4.469864155 4.976970144 4.162378033 4.049386125 4.240019565 4.334291758 4.542278478 4.389010605 4.138563572 4.438416093 4.498221059 4.303678684 4.221448876 3.988971473 4.435946462 4.241119434 4.262258144 4.79386579 4.488099749 3.945453277 4.393734888 4.397420668 4.301083657 4.380994205 4.127391755 4.204329514 4.254143488 4.44695043 4.522612738 4.381412852 4.299224006 3.990272339 4.394347075 4.040006973 4.567255087 4.435613289 4.400651854 4.212317152 4.542814939 4.375791888 4.329849213 4.359914932 4.458373621 4.543850609 4.11412778 4.447103472 4.20010677 4.538600054 4.228280646 4.325472577 4.252069179 4.220340693 4.351665407 4.3391945 4.023619504 4.489888042 4.523369458 4.20941117 4.194560521 4.249973491 4.361839662 4.005542959 4.648201559 4.56740739 4.081715484 3.848746942 4.26332104 4.124255829 4.460454156 4.827310291 3.995318425 4.229915118 4.291741862 4.610505536 4.647926358 4.868524459 4.306128222 4.257802822 4.21039602 4.58510712 4.60761948 4.639673641 4.077559092 4.409509612 4.711504573 4.776768461 4.126365396 4.93785731 4.456377159 4.556379124 4.541253146 4.192737214 4.559415523 4.296264528 4.140275927 4.299546615 4.115155954 4.381814031 4.24598474 4.379393303 4.347555355 4.085712798 4.860704482 4.45000418 4.254892161 5.085366473 4.269422264 4.103345178 4.335497007 4.616897702 4.650494624 4.36560137 4.357906847 4.19802683 4.246297818 4.304997199 4.580731277 4.383417485 4.153042026 4.193249037 4.532266672 4.210513682 3.877898772 4.41164339 4.553296486 4.392118999 4.255983333 4.245322848 4.375085662 3.501977743 4.11019149 3.071583994 3.923260626 4.251076891 4.470506744 4.150614595 4.652168676 4.312681933 4.581145079 4.319989308 4.123947159 4.698161147 4.258927502 3.898712888 4.282024265 4.150906295 3.804466045 4.475388248 4.275965071 4.427164904 4.597372388 4.447296374 4.269894533 4.885277779 4.668776693 4.038633134 4.296337821 4.311152862 4.769922833 4.330749606 4.32679194 4.05391565 4.559818415 4.063704921 4.851577771 4.229145143 4.338693741 4.20890346 4.325720566 4.55024814 4.458826922 4.683903096 5.206982705 +Hydroxysuberic acid isomer 2 4.295284686 4.351691984 4.050347912 4.476785326 4.474938192 4.145573966 4.098720809 4.632852997 4.448490639 4.39266973 4.312070036 4.109924286 4.219913588 4.19746051 4.592835007 4.327363558 4.446781103 4.636442485 4.355988418 4.409273441 4.483293525 4.489180971 4.196126612 4.267684629 4.141754605 4.130937904 4.209138076 3.754969139 3.764841597 4.207547204 4.096144918 4.259630436 4.124115295 3.927281919 4.183801393 3.832349421 4.299320282 3.783795559 4.2381878 3.96431657 3.111441418 4.162554788 4.260495207 3.82777952 4.173838719 4.212833395 4.274637707 4.48498412 4.508967048 4.528003039 4.251809614 4.616091079 4.283540389 4.189354995 4.476456189 3.082213857 4.221298851 4.294973349 3.226830641 4.158236387 3.568805272 4.326496164 4.241551292 4.572082909 3.973012405 4.594610387 4.543973286 4.112547206 4.019009756 4.150066567 4.40633231 4.628981905 4.693255718 4.92929413 4.296871725 4.101882673 3.812234114 4.507406599 4.338383646 4.823838229 3.478325135 4.083768262 4.449974878 4.437978499 4.963801205 3.795648629 4.06659559 4.327182723 4.071588258 4.532926992 4.645986412 4.465882332 4.163032797 4.536827574 4.753183221 4.986176411 4.415358637 4.520882778 4.464419965 4.560460365 4.467591553 4.226198194 4.470720527 4.492288795 4.126402668 3.183760163 4.4327761 4.103448591 4.326567569 4.218262475 3.959957684 4.027573089 4.309092244 4.813540287 4.148156954 4.395528973 3.701406888 4.394462608 4.841337727 4.788748719 4.317592094 4.31997786 4.414210832 4.614521049 4.819447462 4.444999096 4.569037934 3.928345027 4.471443693 3.788532868 4.413122574 4.50437917 3.681419431 4.218097729 4.163469208 4.123699519 3.992317776 4.669446561 4.223482269 3.988116441 4.136975939 3.637542861 4.089309199 4.453895655 4.100302891 3.990302589 4.709592004 4.367374161 4.568026774 4.206736023 4.44539644 4.899803439 4.437073919 3.986544636 4.334172635 4.382537367 4.253406907 3.942775454 3.870360096 4.428713838 4.568407465 4.289774046 4.107396519 5.493512973 4.558551711 4.230008977 4.175076848 3.683935878 4.419333208 4.775206575 4.084944527 3.944814642 4.579656668 3.637578915 4.442723844 3.962425615 4.349661246 4.164361872 4.476814169 4.510899972 4.21281001 4.499599349 4.112267314 +Isovalerylalanine isomer 3.878689037 4.16756426 4.427536001 4.377871091 4.700257705 4.067620181 3.918469764 4.481128255 3.978227936 3.96921542 4.435000147 3.782618485 4.109885125 4.126640846 4.362388596 4.128542209 4.52046266 4.816274879 4.881582233 4.473484203 4.090203183 4.641664294 4.810348877 4.41061049 3.891813535 4.337487178 4.310444815 4.259243129 3.944113094 4.018618094 3.404236722 3.90479245 4.045973611 3.56345757 4.236182952 4.071445735 4.318295694 4.231806988 4.218238304 4.214393128 3.727828555 4.167320546 4.639434867 3.591083431 3.972759138 4.166871169 4.690375615 4.499454388 4.281409674 4.685818606 4.361562863 4.527869568 4.152581637 4.372755586 3.551508291 4.312019652 4.316304678 4.419733914 4.492847638 4.266300419 4.401639232 4.317832308 4.026809684 4.23402821 3.784390171 4.673714247 4.437149191 4.129383771 4.713260681 4.397070904 5.131916989 4.679517583 4.822632615 4.466989858 4.633423069 3.839710918 4.537968182 3.926495195 4.357528973 4.377687298 3.8955673 4.370500777 4.632216417 4.077669937 4.616216404 4.432957188 3.762776451 4.454513418 4.556774702 4.336794407 4.207343361 4.116813201 4.176629032 4.884450435 4.20362285 4.788865118 4.167782638 4.29098975 4.472214003 4.478494063 4.471465365 4.019199996 4.588555574 4.395139782 4.373719515 4.081414196 4.375292119 4.321794718 4.348816347 4.285083705 4.223500809 4.305783072 4.563254019 4.88167997 4.321640016 4.234083258 4.230461357 4.469616379 4.794666699 4.460056758 4.465879402 4.419359982 4.353482286 4.34405663 3.800365997 4.573624383 4.652764242 4.434016511 4.49687697 3.994820609 4.704091606 4.195382477 4.639577304 4.271099459 4.583881075 4.361528803 4.441861357 4.397484496 4.518016536 4.237630274 3.980313926 4.594907223 4.19330765 4.055409745 4.289049743 4.678795643 4.523970774 4.208343635 4.459245714 4.449298544 5.144795656 4.34052993 4.460696348 4.241310551 4.405114757 4.417538654 4.463953025 4.746246313 4.11508846 4.382436302 4.321566288 4.496524497 4.178017519 4.803421276 4.357605656 4.173412057 3.929985731 4.088210528 4.226973681 4.614434609 4.226166966 4.020699915 4.269074644 4.233774078 4.467716308 4.086683923 3.984197959 4.32306533 4.036782513 4.549852667 5.34643563 4.749275476 4.725939133 +Ketoleucine 3.522784347 3.861881879 3.839057211 4.034677513 4.078886294 4.030811582 4.047805343 4.267998269 3.488479776 4.198069245 4.287264164 3.867967803 3.78285437 3.769634989 4.08887777 4.081537558 4.072513328 4.211880238 4.192746221 4.012416258 3.828692611 4.283847967 3.956520568 4.140424789 2.548341533 3.677585778 4.016670561 3.859831811 4.054434653 4.078033425 3.33608653 4.030430718 4.26964476 3.574594872 3.723144681 3.927695346 4.033660079 4.848883476 3.986944424 3.869654828 4.071363089 3.686068881 3.722594215 4.241460206 3.983362031 4.103256198 3.962928877 4.002679412 3.928708528 3.727543757 4.161231289 3.850190683 4.076822892 4.125873751 4.009543486 4.404597653 3.782862247 4.137503439 4.191406829 4.038506124 4.280495031 3.92966527 4.308019074 3.991823475 4.042428767 4.32753648 4.312975222 4.196583879 3.109829369 4.061428593 4.434328082 4.131824514 4.149933612 4.214480758 4.143904923 4.328402299 3.848935685 4.202825966 4.142391882 4.099579193 3.800830423 4.132821028 4.346008737 4.273154183 3.94789911 3.840887364 4.046866079 4.078569262 3.797634114 3.74102081 3.907901771 3.874289074 3.8549114 4.394699294 4.205591647 4.397073008 3.980323736 4.255340674 4.157183798 3.969991865 3.895664057 4.019581357 3.781553662 4.141971638 4.161000393 4.015411208 4.174416917 4.117735162 4.024833767 4.330538932 3.677130298 3.931391903 4.037318632 4.340830262 4.17221139 4.229656501 3.825924121 4.116695336 4.224813331 4.359040111 4.441488821 4.176207922 4.180839153 4.163833053 3.783676104 4.051837343 4.163831372 4.232623442 3.951647984 3.823312455 3.90111808 4.360216588 2.825294783 3.993464974 4.014417647 3.796855617 3.878765158 4.285205734 4.432123072 4.27614633 4.047265163 4.074745275 2.656454573 4.062305632 3.969759039 3.915112441 4.373375984 3.894389178 3.82154154 4.021733309 4.24408178 4.230270809 4.242521915 3.855018018 3.687941012 4.026763749 3.402025444 4.26360185 3.742488112 3.695978359 3.955536894 4.065041232 4.363756019 4.423605944 3.932973369 4.036659156 4.170043103 4.350912725 4.181166703 4.107573913 4.023646868 4.024618124 3.763540042 4.043427351 4.105615525 4.170680368 4.063520881 4.254683362 4.095361521 4.277928071 3.934981306 4.175478962 4.279006167 +Kynurenic acid 4.012746846 4.068846823 4.157414109 4.392389285 4.296854466 4.323642399 4.009272014 4.356818646 4.165834003 4.267298105 4.310529944 4.320476893 3.85006516 3.923432135 4.214422553 4.194590435 4.29827385 3.975408912 4.337554616 4.620768444 4.006888376 4.365831502 4.225926144 4.200446498 4.165236614 4.17939256 4.43247861 4.250972899 4.207895392 4.365396272 4.004943296 4.019720554 4.338927848 4.066294256 4.184172434 4.473982589 4.342110428 3.955581336 4.368409456 3.707358673 4.339726106 3.805894104 4.012599519 4.499136642 4.224863557 4.518864797 4.38218759 4.501899178 4.266805453 4.266631517 4.20001263 4.500444974 4.467431479 4.542554229 4.487592936 4.178487768 4.561981052 4.606450682 4.464989185 4.370280326 4.482833108 4.382266528 4.60654788 4.319147992 4.555443957 4.357598603 4.370369715 4.560383017 4.355562661 4.518402238 4.711883692 4.480253985 4.290939738 4.452693541 4.33632833 4.238131962 4.318978974 4.276225895 4.490078325 4.645889584 4.325358847 4.324896712 4.231757094 4.395193694 4.45695523 4.495560015 4.326055054 4.265329147 4.414563529 4.56266629 4.545475042 4.211828103 4.101718912 4.406310158 4.526483979 4.389907921 4.476973142 4.1007761 4.387168198 4.518491862 3.754846699 4.277818885 4.481097013 4.508962138 4.509906087 4.249842508 4.425014797 4.541190687 4.455510256 4.284838833 4.387862771 4.339622497 4.587972896 4.312493323 4.388433245 4.286201435 4.183398571 4.0885388 4.309211971 4.522513396 4.632258698 4.556519737 4.557255169 4.462341634 4.466743845 4.320219231 4.158507972 4.300642033 4.259888758 4.278507407 4.415327463 4.293274652 4.130579286 4.196905792 4.330109704 4.452502716 4.336547773 4.245626546 4.312584098 4.350863739 4.461459261 4.414344106 4.19251707 4.388388283 4.394166651 4.510295716 4.315295108 4.289984324 4.076098511 4.465190634 4.369087174 4.245381467 4.548631446 4.310796991 4.44414451 4.398650198 4.24288096 4.273955765 4.147731717 4.40529666 4.575394126 4.358005163 4.259410909 4.506484067 4.589253049 4.418940899 4.441226365 4.508359998 4.746235747 4.348513987 4.450485403 4.401273081 4.294544192 4.283250196 4.5716631 4.43153063 4.376272612 4.649479841 4.405740316 4.449623462 4.514316281 4.60396967 4.77474238 +Malic acid 3.534346694 4.069773502 3.696515321 3.940602141 4.231243326 4.333562176 4.045153992 4.351572535 4.033538577 3.922149758 3.849889509 3.82418732 4.216862635 4.031303531 4.304139105 4.112283888 4.148779453 4.387124547 4.391885361 4.451635231 3.758607255 4.721897754 4.134592645 4.041013346 3.735701363 4.213910943 4.009656649 4.096172997 3.981104145 4.442230802 4.012148409 4.714358297 4.399314509 4.217354049 4.334283539 4.340643559 4.062583465 5.248973304 4.236662417 4.199027152 4.348838924 4.227580863 4.048961551 4.090259874 3.824394868 4.393993641 4.710046124 4.153728801 4.437642241 4.198497145 4.436627595 4.224963236 4.131054884 4.677443003 3.821974598 4.325980803 4.157634189 3.981192157 4.920439995 4.105911481 4.181916656 4.164518002 4.143098072 4.279938887 4.346193198 4.494014743 4.349907462 4.265497545 4.295940411 4.119770543 4.418601906 4.263745478 4.570167407 4.382433981 4.242360277 4.588931429 3.820814986 4.615069218 4.291498892 4.241951781 4.081699621 4.302081388 4.298469352 4.371684968 4.317989728 4.319700061 4.064998129 4.284985339 4.069202503 4.070471731 4.439533243 4.063111248 4.40361471 4.287737293 4.370174494 4.594838809 4.301985675 4.092141633 4.238567472 4.381218742 4.428831304 4.718649562 3.921851947 4.153190532 4.295582766 4.388161779 4.237407758 4.121574866 4.13695682 4.583274969 3.902804436 4.040225373 4.449904757 4.231122826 4.384148862 4.113776577 4.48836889 4.027391622 4.358388483 4.220419514 4.424974852 4.042840872 4.179133904 4.27531713 4.415507072 3.98686536 4.54838617 4.436866668 4.530013431 4.111850208 4.327279047 4.2951689 4.787562248 4.239612869 4.315758663 4.483307357 4.223291241 4.270803326 4.770570817 4.564503438 4.498604428 4.497371502 3.921826267 4.559860413 4.322029162 4.841735908 4.667929184 4.449208275 4.515982374 4.53654634 4.846208136 4.090322109 4.324348253 4.247444891 4.10181752 4.16544904 4.321785884 4.353328685 4.300085179 3.985387538 4.590096164 4.804992446 4.537420474 4.323326933 4.095893014 4.301015021 4.472980245 4.333634287 4.307040977 4.506594072 4.059781111 4.412783129 3.871285467 3.986032319 4.390161979 4.288514173 3.972771953 4.370143259 4.14623146 4.727567341 4.587614075 4.641852928 4.446096988 +Methoxysalicylic acid isomer 4.060952031 4.112546615 4.288847415 4.458436925 4.189122646 4.562834529 4.009719041 3.906832407 4.694805934 4.970444034 4.676988099 4.389579971 3.854946976 4.400599379 4.18617087 4.422786278 3.323350499 2.987293978 4.442835162 4.308571536 4.20391787 4.442077419 4.020279518 3.622024678 4.374117434 4.279265901 3.085641914 3.804577605 3.865870399 4.903225484 4.538105397 3.805652796 4.821084254 3.992747496 4.383416047 3.377111562 4.261983508 2.109093389 4.905334457 3.794701257 3.66638302 3.730425618 3.268374328 4.531302899 3.546849666 4.800743674 4.349585482 3.894923492 4.226748027 4.049590291 4.216032486 4.136902885 5.237012867 4.646455525 4.219377682 4.662697504 3.304849447 4.287288957 4.393472749 3.808821818 4.189535303 4.383886089 5.243215 4.432488403 4.770558267 2.681691398 4.286847582 4.526059106 4.662944258 3.957341615 4.474705848 4.097400103 4.981472367 4.371442564 4.297737503 4.566869793 4.080729427 4.608125487 4.281645984 4.564848738 4.707533691 4.20219478 4.304771893 4.320174224 4.173095989 4.093827659 4.247995928 4.334833513 5.02655211 4.048762631 3.823431485 4.366620072 4.347998872 4.627333312 4.64204667 4.670646439 3.114853134 4.433799287 3.80001037 4.548736628 3.174555812 4.761015589 4.436204017 4.49301415 4.565814769 4.531469651 4.391461859 4.564735391 4.672334609 4.460783385 4.528518534 4.866579673 4.899487239 4.414628357 4.718513337 4.277097588 3.999656135 3.954340987 3.999573303 4.221231333 4.316516412 3.656058164 4.473970933 5.492421166 4.404297627 4.30281766 3.761315628 4.174811983 3.621221229 4.923717544 4.449136821 4.64825022 3.636778958 3.999423675 3.783456584 3.906170957 4.651629702 3.832297308 3.901628925 3.949164973 4.601518728 3.828048787 4.817574135 4.356593453 4.544337266 4.449714562 4.566747142 4.568582937 4.796861927 4.433345479 3.451249932 4.27941558 4.54799299 3.828523468 4.708330493 4.452925761 4.481455314 3.314501715 3.92883579 4.968472751 4.377501869 4.262256203 4.078000218 3.926755553 4.63068174 3.950124247 3.910855988 3.993505637 4.597300917 4.240450343 4.391160926 4.199543663 4.111434583 3.967947811 3.823797376 4.42346304 4.388570988 3.719727183 4.128946671 4.347302549 4.142374765 4.287596947 4.176100819 +Methyl (hydroxymethyl)pyrrolidine-carboxylate/Methyl (hydroxy)piperidine-carboxylate 3.899312973 4.233934536 4.520556275 4.35559171 4.407202469 4.232537051 4.249504177 4.397296209 3.773416636 4.34729037 5.186590378 4.535448387 3.211032645 4.135758092 4.475619099 4.428625338 4.813159862 4.70886243 4.375575493 4.31094144 4.491268384 3.927232963 4.540481337 4.308581507 3.302248204 4.151872243 4.493944894 4.234071347 4.186476372 4.705388181 3.607576207 4.41104398 4.353059633 4.027610505 4.19823232 4.448144808 4.886207118 3.860022872 3.969514647 4.269530066 4.373774713 3.186123341 4.876890745 4.629110049 4.240819844 4.412809091 3.967919212 4.54826158 4.205132004 4.148091174 4.799881689 4.121668988 4.084524739 4.800355421 4.127774598 4.172305401 4.699537804 4.739071358 4.51134703 4.243963408 4.198252568 4.568404225 4.929490316 3.907736159 4.479382947 4.452945705 4.192916401 4.360984508 4.031983903 4.244858201 4.848808398 4.38477094 4.855925862 4.832920554 3.904552233 4.405422794 4.474946597 4.48468437 5.025890602 4.118918645 4.148664136 4.387835901 3.941271725 4.552441989 4.004115908 4.690835504 4.111860807 3.939747133 4.122197203 4.002491439 4.423396385 5.116725057 2.989258929 5.06079674 5.012677826 4.928610084 4.567139319 3.592448444 3.967860573 4.328430132 3.709541741 4.041881053 4.619437975 4.428287694 4.668683113 4.152031201 4.04939548 4.49743367 4.251476875 4.957190502 4.330673626 3.890509805 4.449877381 4.424711371 3.73290667 4.031157711 4.20144362 4.587364789 4.681879372 4.498395396 5.055394773 4.164920652 4.603126063 4.046975266 3.915565446 4.41958122 4.555014517 4.055687815 4.72022915 4.235378875 4.476740605 4.145586119 3.91775998 4.720206579 4.408831277 4.452540655 4.571191837 2.710569121 3.944666136 4.125026469 4.460279916 4.329960954 4.012570587 4.466839367 3.964973443 4.574751398 3.999326826 4.530579731 4.219569984 4.416083748 4.213264101 4.744502009 4.200152861 3.773993257 4.532270917 4.075978117 3.761242048 4.576400581 4.143818844 4.26065744 4.469650648 4.686495435 4.225788269 4.463726512 4.334691214 4.356876487 4.015965341 4.616068049 4.371356788 4.510472107 3.977130034 4.327802404 4.568152085 4.12484649 4.306403448 4.672027031 4.310193863 3.934298716 4.592896303 4.695167723 4.620513946 4.440138437 4.755157467 +Methylinosine 3.979666714 4.191844897 4.362142931 4.272384159 4.487805084 4.378914363 4.139627672 4.35572884 3.799671623 4.216277497 4.341552408 4.426027462 4.212118607 4.031605082 4.295766854 4.249186693 4.433740916 4.077336053 4.282154632 4.127707969 4.176079951 4.203686736 4.253369219 4.305828404 3.803012298 4.13313631 4.479357478 4.188951285 4.591616199 4.428881183 3.446453555 4.002942918 4.264590161 3.938392056 4.225819497 4.407909605 4.22636798 3.961365137 3.997475881 2.092805747 4.407251232 3.742384683 4.119943402 4.087403226 4.14088594 4.203143645 4.225033075 4.372033717 4.483205679 4.332565391 4.304506709 4.515378358 4.176719337 4.675071351 4.215182144 4.218886021 4.364237986 4.215952385 4.641747576 4.29916152 4.40511548 4.354519746 4.374019418 4.176782673 4.567713434 4.601482834 4.311779888 4.373154535 3.890738317 4.43263288 4.719642454 4.181370807 4.610282988 4.448302077 4.258120642 4.263024978 4.065580685 4.24878583 4.515244102 4.50150076 4.181922329 4.311989013 4.386034178 4.587250743 4.382835833 4.020608518 4.27157868 4.393744071 4.161786115 4.324379589 4.074945339 4.202957389 4.223743842 4.208168357 4.403894101 4.591294731 4.41941123 4.348028988 4.508646477 4.516240547 4.329624207 4.368593973 4.29933577 4.417631453 4.240214344 4.511603578 4.358934433 4.47351656 4.273009354 4.427613573 4.081407095 4.224809433 4.256754904 4.335744987 4.221093348 4.353435994 4.220312808 4.282896704 4.452688192 4.481620234 4.758371109 4.281989406 4.279010426 4.311183273 4.594918221 4.313423159 4.410681478 4.333840712 4.481155058 4.272189444 4.509407834 4.470557013 4.029223347 4.413571788 4.398387285 4.418546369 4.468682356 3.752094636 4.210881537 4.02857611 4.373321824 4.338678612 2.27217509 4.396386554 3.14959228 4.256287744 4.534402106 3.999681559 4.218804264 4.121752802 4.349464414 4.482570643 4.318126087 3.981242859 4.082143663 4.233079654 4.053242236 4.210734054 4.294900093 4.365060059 4.405620449 4.247772943 4.670905069 4.713122954 4.422002641 4.339492094 4.33972484 4.562381924 4.653462071 4.385104504 4.271697482 4.186971485 4.26165763 4.196887882 4.257340595 4.35725992 4.339862897 4.803101534 4.332232576 4.536402955 4.383072459 4.401136643 4.547549743 +Mevalonic acid isomer 1 3.329768714 4.01885596 1.55128105 2.800934288 4.112110246 4.144181722 3.266306242 3.548106496 1.450744405 3.890604119 5.414234532 3.434944007 3.288683315 2.659873804 5.281449243 3.823955243 3.887871621 3.940179057 3.968164472 1.437872137 3.499853957 4.560265779 3.755147141 2.599752557 2.23822886 4.753462502 4.459311073 3.910512793 3.394074337 3.86234362 1.986649296 4.373589103 4.483316872 3.188947997 3.643117677 5.631947911 5.778234719 4.342018885 3.787732344 5.411551874 3.944692581 1.768900941 3.544871834 3.707130837 3.779851683 5.463196078 3.5476364 3.717418009 4.011571837 3.720767967 3.892619609 4.392909575 3.770370485 4.641493433 4.054192872 1.57837002 3.398297034 5.241902036 4.532136532 3.792704991 1.717365934 4.096117725 3.899798089 3.897687042 4.13970206 4.280247232 4.491425061 3.875900821 3.741221643 4.077613133 4.425680953 4.029188057 4.485756 3.946067132 3.557552791 4.161107904 3.469574506 2.173480289 3.624065496 3.839294538 4.089084936 4.368441341 3.566072258 3.526212189 3.527633165 4.122670725 4.044074066 3.310279714 3.808402658 3.502572583 4.025560484 3.460012368 2.915323603 4.140850892 3.787825769 3.583514446 4.356772353 4.741681861 3.663322466 3.052734099 3.165872601 3.065972444 2.105901578 4.256446681 5.240803343 3.534537557 3.476192506 4.176661172 4.086790889 4.060151495 3.249549955 3.629384379 4.73777147 4.045241987 3.350672539 3.75042517 3.537314649 3.614248388 4.930515151 3.55285965 4.98577501 3.86112046 4.585115302 3.926586012 4.135818984 3.597819221 4.035827085 4.126097854 4.609116594 2.867036597 3.432469709 3.853016375 3.509530047 3.832708303 4.354521391 3.56524289 3.63231974 3.948999292 4.011461657 4.253022053 3.36635185 3.892230775 1.877408149 4.218293669 3.868060055 3.677959432 3.924576676 3.732474881 4.400633532 4.884217649 3.440541697 3.784883446 3.975001105 3.525072625 4.744875812 2.864421734 4.319293931 3.779487054 3.488463582 3.613148976 3.69844603 3.236850067 5.179596383 3.702668326 3.773538731 4.63146966 3.51188323 4.247238657 4.259951873 4.779933449 3.847600876 3.878634272 3.52874316 3.316667446 4.347027385 3.82093297 3.891593055 3.901150335 4.01205817 4.157738639 4.319196889 3.827124391 4.188049575 +Monoethyl phthalate 4.186149533 3.347641278 3.824038574 3.091727965 3.655938217 4.240828147 3.92916447 3.232053199 4.191019034 4.869509077 3.452697146 3.577856926 3.917557128 3.788281036 4.15534968 3.783713871 2.59111257 2.646661085 3.345677786 4.454533442 3.584592975 4.472116408 3.245582122 1.592161096 3.240506988 3.851157024 4.583003853 3.909560071 2.546271718 3.844327347 3.727405393 4.786231889 3.863192893 3.817315616 3.183211562 3.905220001 4.308478315 1.875277011 3.505072748 3.276251991 3.625287884 3.837302832 3.75108969 4.160431669 3.020595461 3.55861859 3.643076347 4.057017223 3.924223061 3.415201389 3.573439451 3.873738794 5.128802546 4.354731551 3.551776409 3.984297976 3.284431863 3.915980178 4.665948294 3.116653382 4.864481721 3.916022558 4.870521355 3.122522739 4.626306462 4.468088189 2.712161119 3.941118054 4.629057709 5.16256182 4.669070252 4.074333075 4.960050954 4.842911203 3.304665017 4.77712504 3.701976999 3.039650692 3.241481836 4.080715355 3.984561182 5.153158125 2.99543817 4.043905291 3.784858019 4.034692952 2.930379282 3.129481397 3.889687283 3.0324151 4.29209414 2.023701271 4.294901489 3.97783233 3.215635214 3.641038029 3.439987942 3.840928015 4.115968256 3.964875554 4.607871999 4.097981574 4.058786626 4.18082311 4.215871913 3.878959659 3.080075891 3.404764058 4.085073819 4.209089302 4.964286476 3.876730704 4.788699165 3.517087561 5.054329171 3.120099901 3.550672471 2.984302977 2.883250783 2.892385904 5.387827386 3.591682728 1.909198611 4.659684859 3.823808082 4.136709749 3.4930608 4.282988162 3.325438948 4.184967391 3.311638774 5.193632682 4.985035209 3.135515896 4.37760101 3.699209999 4.528127839 3.755191637 4.610147532 5.650792689 5.260533744 3.254067065 4.503890397 3.447802749 3.958665566 5.297744061 4.581762371 5.044901714 3.931139951 4.123857144 3.059027107 5.04483697 3.144806035 3.659856214 3.08950507 4.480084802 3.910751848 5.278054688 4.385351961 4.407322549 4.114040903 2.961346086 3.786035186 3.495810731 2.840106468 3.914692573 4.813414578 2.777730855 4.362417861 5.345533497 4.786583673 3.35354784 2.482702149 3.084784912 3.705556412 3.209044804 5.338140882 3.768419149 3.810374348 3.444242507 4.093356435 4.128964477 4.383778336 +N-Acetyl-aspartic acid 4.117673299 4.428008423 4.20571486 4.385727239 4.253549056 4.363792315 4.17251627 4.426590612 4.146049138 4.229702296 4.185635586 4.379919597 4.468380285 4.24572544 4.449904543 4.130868553 4.581894324 4.261440331 4.677721126 4.604583971 3.983439791 4.529516369 4.385609444 4.257778296 4.371509605 4.200262648 4.342894754 4.601978825 4.323946097 4.263684145 4.200976223 4.349149769 4.218111164 4.094733605 4.303832991 4.269466437 4.245658181 4.222819349 4.485445645 4.087595362 4.354635751 4.182230166 4.381225602 4.26236428 4.204068834 4.39336885 4.407689054 4.49080592 4.41415523 4.357848076 4.230005922 4.389271791 4.540391672 4.460784736 4.464338818 4.462174032 4.28321563 4.171052699 4.415193494 4.263487219 4.445067399 4.352372295 4.271972546 4.429538171 4.442196908 4.613408374 4.289417728 4.152841788 4.328022563 4.444020711 4.749250937 4.456038913 4.313256598 4.451627163 4.285574505 4.134492359 4.168142751 4.361346667 4.427568158 4.524975607 4.201072999 4.338593857 4.300156507 4.386067899 4.505774091 4.33000985 4.403566697 4.423440016 4.204877186 4.292376939 4.497193787 4.548869993 4.306390178 4.188508619 4.345139857 4.422043998 4.252990281 4.704905982 4.691233929 4.577451503 4.420679814 4.600801811 4.423605069 4.360149868 4.216566382 4.417551144 4.494948108 4.374923833 4.313779798 4.154477076 4.162853775 4.38503998 4.23628203 4.317141578 4.437083714 4.202597921 4.677655605 4.449589415 4.290875004 4.145962986 4.81286811 4.536253548 4.588522864 4.196580391 4.231932637 4.346866775 4.373064276 4.464556604 4.296434071 4.398940169 4.589677326 4.708719241 4.521277013 4.470084938 4.584214938 4.323525556 4.621763004 4.437426669 4.397254037 4.148132119 4.522836316 4.471210801 4.496026036 4.322945053 4.397015511 4.281962527 4.711415673 4.083525533 4.549700613 4.414223504 4.41708129 4.441320027 4.34655768 4.332021878 4.551616218 4.353644797 4.093469594 4.177435167 4.543959515 4.378205913 4.980978659 4.547834722 4.49449042 4.263651736 4.402640312 4.547112829 4.397689439 4.381203248 4.799388556 4.554007231 4.225271655 4.387688914 4.287664014 4.363958525 4.464589331 4.357733792 4.4155156 4.49043134 4.341535783 4.107648279 4.72267878 4.761037511 4.60787629 +N-Acetylisoleucine 4.093392933 4.306259479 4.268660372 4.01720264 4.11461914 4.483259885 4.011141232 4.386072995 3.941465569 4.200706948 4.390884063 4.032094103 4.378304321 3.928265366 4.223293581 4.474423317 4.327815254 4.612486558 4.485848538 4.176618531 4.214823765 4.468380804 4.084432411 4.196963877 4.183414831 4.156462888 4.453212424 4.183084163 4.291202438 4.358505132 3.922603205 4.331735091 4.335840166 3.878485743 4.153248276 4.446454125 4.154598899 4.054242817 4.245752523 4.035446854 4.394694652 3.938318766 4.112851835 4.378255715 4.243514064 4.345535633 4.554808438 4.411035463 4.142014503 3.736277591 4.532461585 4.30772129 4.329159225 4.441784142 4.340362581 4.201270851 4.285520313 4.770268214 4.356948292 4.314535228 4.44204279 4.112154002 4.581879769 4.033712503 4.166179151 4.511751867 4.581188785 4.400568511 4.313858944 4.404867557 4.663460874 4.491833269 4.224499651 4.502740767 4.160629404 4.421748443 4.332843547 4.289813738 4.417317207 4.558394509 4.003062599 4.474956513 4.119427642 4.61662265 3.956775815 4.405136379 4.077310664 4.120486533 4.057382775 4.092030272 4.401945486 4.308141134 4.411088489 4.449163109 4.375282362 4.537661873 4.247754844 4.149903163 4.366243279 3.99828563 4.362978727 4.405027141 4.260632476 4.401018613 4.505264485 4.514928777 4.415582094 4.506847965 4.292880382 4.671971476 4.299037457 4.194630615 4.327174605 4.408331738 4.24752175 4.430822166 4.095315065 4.338747771 3.87334117 4.582527576 4.619242083 4.292628349 4.356011288 4.55589852 4.246649405 4.340173868 4.371669017 4.334263343 4.309951004 4.169432674 4.395145331 4.309345915 4.192730493 4.144633207 4.353742218 4.589586787 4.199041104 4.346503353 4.101002997 4.541144759 4.421004561 4.23197999 4.117095575 4.587659761 4.289363732 4.442539084 4.472488997 3.840110378 4.759075871 4.401684664 4.463637485 4.311989568 4.456102108 4.187092201 4.359828239 4.1925079 4.079305443 4.324324347 4.125142065 4.344995768 4.369572042 4.331208257 4.711112204 4.396522132 4.308202854 4.470227797 4.22995693 4.470316758 4.551559001 4.367660335 4.30224457 4.392754135 3.983064735 4.421182554 4.437380697 4.54615836 4.434133108 4.272493449 4.440495838 4.421061622 4.380774708 4.47809306 4.688224266 +N-Acetylleucine 3.411935939 4.478246245 4.266854201 4.027336877 3.237243702 4.370739348 4.049776629 4.321892825 3.719506534 3.747108951 4.324902966 4.38990265 4.544151966 3.928668072 3.717229537 4.238244903 4.179498278 4.553247918 4.585045749 1.252632365 4.036372096 4.197684016 4.094522222 3.968414669 4.04546133 4.032668166 4.370806292 4.006400196 4.258586363 4.072601877 4.038946049 3.906651262 4.151898691 4.146175691 1.373469001 4.485477297 4.262708097 4.607094345 4.201926753 3.849307467 4.496933848 3.935923043 4.213467708 4.013346424 3.896396827 1.387462564 4.362232788 4.368454549 3.426599233 3.040968482 4.571239734 3.789115103 4.509703049 4.926268337 4.091755266 4.156831695 4.177995101 4.5301362 4.837511001 4.247099026 4.169462165 1.360056413 4.712349698 3.662011871 4.210748489 4.290033896 4.090269113 4.499998165 4.25289589 4.182027921 1.446944602 4.720268635 4.205799662 4.378293656 4.663153698 4.159774181 4.280734782 4.147809341 4.01715964 4.055017583 3.730857457 4.556932032 4.318343355 1.447590476 4.000363423 3.845094202 3.636191412 4.130577544 3.91935408 4.039553232 3.998049454 4.223809349 4.178654426 4.158416807 3.982589095 4.645453937 4.103243061 4.084384427 4.254109553 4.059200151 3.457505617 4.118927849 4.073307966 4.285909618 4.766498128 4.180234337 4.211253849 4.197592432 4.49180972 4.840598523 4.402721164 4.23268261 4.003121281 4.057127798 4.193316548 4.195242354 3.934358743 4.480363233 3.700448336 4.399179372 4.155174936 4.635719842 4.139995119 4.399878869 3.892737175 4.20022387 4.080847603 4.803071915 3.605887498 4.489921541 4.676792496 4.985624358 4.353765899 3.847578506 4.006750217 4.635485192 4.14016084 4.685227699 4.316059982 4.979799557 4.357369803 4.442562003 4.044954003 4.977383445 4.48556449 4.888551806 4.408711185 3.900245484 4.725370421 4.65362645 5.009564658 3.969440713 4.698791862 4.8249116 4.337884131 4.424946069 4.392416348 4.179423197 4.485667452 4.317898788 3.909394109 4.506696095 4.679795467 4.164901633 4.113008581 4.226648569 4.369350144 4.547350567 4.587619203 3.418594965 4.223696796 4.10354029 3.880060715 3.991231643 4.152324514 4.347810683 4.213627407 3.921782392 4.251468658 4.288331935 4.107483976 4.453917522 4.512905008 +N-Acetyltryptophan 3.792114594 4.484241506 4.254060712 3.645017863 4.193700821 4.221704854 4.001768564 4.348902612 4.188240169 4.139993279 4.0027179 3.864348148 4.187264768 3.685318475 4.318309622 4.248804846 4.065573562 4.329738641 4.498627819 4.481776916 4.476892983 4.390793115 4.289966076 4.048186311 3.831594434 4.374106781 4.515282319 4.023445727 4.060282039 4.600997759 4.210914331 4.347922408 4.261528699 4.005414766 4.429975516 4.600663853 3.701741009 3.394503547 4.472227325 4.253035585 3.75318104 4.0071026 3.944243002 4.342421133 4.289486428 4.555628903 4.176816458 4.331818138 4.661430532 3.752913943 4.64348302 4.138212207 4.248260121 4.772517561 4.056809742 4.41827191 4.503252594 4.590738081 4.350951834 4.339266371 4.473594178 4.326589448 4.425253841 3.801003076 3.700885641 4.007036576 4.493100353 4.464411666 4.371274981 4.427861454 4.43452224 4.666639615 4.327676605 4.251967363 3.999759051 4.412858406 4.352777472 4.481229505 4.65144922 4.197837027 4.232342892 4.304434567 3.956895772 4.507118499 3.643188166 4.359867773 4.364240305 4.258488936 4.216699993 4.039878928 4.244485258 4.229518949 4.476823156 4.427604468 3.866027183 4.787970469 4.417812308 5.018721142 4.450059403 4.338579722 4.464370475 4.954789196 3.201638735 4.433133502 4.474183756 4.292137177 4.328235643 4.532092763 4.36466385 4.554354972 4.031713914 4.158858555 4.447193387 4.024990973 4.360870408 4.040923085 4.424499455 4.220897061 3.772289744 4.393171017 4.47240325 4.189883819 4.363330292 4.384760209 3.863801103 4.380330625 4.617069533 3.904715414 4.517857911 4.245071693 4.190362837 3.940867629 3.879870286 4.156897507 4.475330565 4.446035883 3.979681451 4.086306228 4.674671971 4.340283574 4.602378257 4.276892629 4.206951669 3.66422721 4.483019579 4.406351128 4.610847825 4.496446835 4.902989926 4.34880434 4.331674836 4.132485284 4.27511983 4.298158401 4.240036541 4.321068593 4.36893211 4.169557295 4.389724451 4.342044039 3.642104575 2.342342656 4.718235431 4.182039725 4.008021848 4.389654512 4.017129309 4.561795533 4.558337842 4.431771598 4.055354436 4.276159044 4.436308004 4.254393321 4.357129041 4.269124588 4.176829148 4.286452011 4.102987085 4.336219072 4.39476028 4.30243077 4.305107691 +N-Acetyltryptophan isomer 3 4.559494909 4.038887064 4.333962331 4.621738785 3.276002059 4.174603772 4.219100595 4.802701221 4.174870057 3.84640755 4.7466645 4.312784671 4.324868794 4.548185194 4.584805247 3.892834504 4.440624976 4.381021444 4.432310469 4.248648967 4.269092146 4.925012546 4.353527057 3.819131366 4.289286017 4.018294515 3.576258674 4.640146179 4.427638725 4.234870766 4.071449945 4.056532422 3.831339194 4.028401182 4.420406876 3.77497406 4.470605833 4.79935696 4.317735216 3.77618964 3.837427645 3.771032017 4.688330955 3.99392049 3.620562851 4.369688566 4.33467519 4.686165045 4.390923256 4.424870795 4.337925813 4.349701531 3.869069084 4.603122769 4.290506836 4.60452742 4.178865675 3.678022694 4.612135005 4.386374325 3.982315278 4.257497548 4.529557877 4.217134178 4.373914201 4.279557688 4.136927665 4.448094501 4.368341473 4.747791917 4.765930372 4.054875763 4.472394483 4.748793421 4.965176171 3.832536011 4.493240282 4.347522955 4.25422 4.533289237 3.66198122 4.3688315 4.613272754 3.592792063 4.368091112 4.061858222 4.075893527 4.128221256 4.340897786 3.513404387 4.123312024 4.634084655 4.390508986 4.398026065 4.59079396 4.26069176 3.423228464 4.100723617 4.674345999 4.233932367 4.236726596 4.666772698 4.604615242 4.281942972 4.596424557 4.509286784 4.037164938 4.403692163 4.324546197 2.678111126 3.823563064 4.004818673 4.726344276 4.523393088 3.991258749 4.353642617 4.24758893 4.288624427 4.126483191 4.423399235 3.795463806 4.160351387 4.938242983 3.845472216 4.353668593 3.980657593 4.360862367 4.315415115 4.341601385 3.401314049 4.581188597 3.823257638 4.352312901 4.184954251 4.328007465 4.484669484 4.579685188 5.108833669 4.182741259 3.917922457 3.95667289 4.649023815 3.999073448 3.652302618 4.226307164 4.367943253 3.772799342 3.66003382 4.731834228 4.358107107 4.388836368 4.315565477 4.61860606 3.959845783 4.271825723 4.20499549 3.923169218 4.345935741 4.472189153 3.579747925 4.718615767 4.32642541 4.751658536 3.913796202 3.878454568 3.940924297 4.248683428 3.996379832 5.017935618 4.423754207 4.866064129 4.104907422 4.648059583 4.128809763 4.484915832 4.138861231 4.310123876 4.116370852 4.316416182 3.922917461 5.024165168 4.768230502 4.413212414 +N2-Acetylaminoadipic acid 3.631931485 4.493697972 3.904043409 3.997636224 4.330821932 4.210519908 3.980256318 4.409265825 4.497058936 4.168541461 4.255754455 4.456862101 4.034675732 4.068235177 4.431279698 4.286634726 4.501533483 4.484303217 4.181696443 4.420602819 4.131043532 4.187416093 4.047494495 4.159603317 3.998529794 4.025050916 4.340780859 4.000968018 4.416097069 4.548893489 3.752581746 3.815653732 4.388543157 3.991505459 4.479613053 4.663311627 4.413249623 3.850999735 4.163490806 3.715488509 4.357418828 3.581254501 3.847453369 4.160136577 4.144150326 4.519528403 4.267855482 4.373240413 4.62805497 3.865115964 4.166662968 4.687241899 4.302793904 4.611491653 4.217542267 4.194899545 4.450316429 4.045307441 4.736861547 4.438132488 4.216669879 4.302702631 4.497297553 4.192227161 4.391837757 4.627237172 4.446288995 4.420441886 4.012070601 4.221980986 4.418465717 4.491957016 4.684069262 4.462448893 4.53002242 4.312481059 4.353201986 3.940130605 4.300241235 4.471871119 4.349851896 4.409457073 4.492335806 4.593733789 4.312282011 4.592382948 4.191925486 4.288141617 4.476380499 4.461376425 4.093660493 4.148346136 4.086497422 4.163553668 4.390791796 4.704537609 4.747792458 3.949561438 4.790572543 4.349200483 3.909438058 4.463588574 4.099655988 4.488029214 4.495264424 4.228082031 4.408012605 4.121597622 4.370665414 4.442940601 4.28851256 4.168371126 4.562686663 4.344160811 4.104345014 4.278303289 3.565677025 4.374421533 4.263252667 4.436970901 4.68092313 4.90259078 4.336810538 4.642849403 4.174780788 4.16221286 4.314882523 4.355791652 4.579308219 4.208370333 4.625311188 4.454769198 4.055873216 4.409818203 4.387792514 4.301176262 4.369483128 3.020442469 4.596777933 4.511196622 4.437109943 4.309776098 3.981470744 4.506159412 4.170120631 4.553343722 4.236528588 4.136140856 4.188716158 4.497020541 4.64516288 4.617624138 4.73359042 4.399938455 4.173357638 4.541289877 4.049800313 4.331028063 4.381871407 4.198320703 4.473601097 4.460773156 4.617895804 4.452316714 4.109993198 4.392065901 4.589539268 4.798107402 4.472577795 4.741173365 4.269265213 4.072568524 4.342651853 4.198552816 4.414982199 4.431377554 4.428301131 4.502398728 4.402273402 4.559533255 4.378985986 4.42709997 4.581048395 +N4-Acetylcytidine 4.361609643 4.518477034 3.885826078 4.49615993 4.685970905 4.46802532 4.431310239 4.622987522 3.409346338 4.588791222 4.540992081 4.588072574 1.795245343 4.360119266 4.546949124 4.439698362 4.760376107 4.563838772 4.532754028 4.199985272 4.211485291 4.735433618 3.738424876 4.427184616 2.363070199 3.526429205 4.513634946 4.519449942 4.796994188 4.546922337 3.78392939 4.447964609 4.686839366 3.988103619 4.590012512 4.471516714 3.922783157 4.039486985 3.964201839 3.953606004 4.558836745 3.714793643 4.368415976 4.540502495 4.489321641 4.473930942 4.541112083 4.766180454 4.740106794 4.321021823 4.35373965 4.694199246 4.171291464 4.59505115 4.526736201 4.185779389 4.271722011 4.513424303 4.775341998 4.599059603 4.251893117 4.638888038 4.521419381 4.599289423 4.716035595 4.796416 4.148175751 4.599990675 3.407087932 4.601683669 4.771793845 3.944493061 4.719823065 4.823902074 3.878930392 4.066754066 3.899837124 4.155478309 4.563428787 4.775228109 3.847580623 4.525363812 4.481060365 4.672514937 4.642609236 4.589924159 4.660452601 4.261008507 4.431898556 4.125547453 4.520539664 4.541769877 4.139888335 4.552349357 4.813999467 4.84202037 4.646418346 4.332166889 4.789054234 4.397441227 1.644952696 4.634033172 4.63721093 4.834674837 4.582735893 4.610611849 4.284491269 4.486594971 4.603733106 4.623787157 3.662849086 4.011136125 4.522095345 4.685580578 3.668593544 4.711226376 3.990282855 4.649915987 4.583684827 4.659330281 5.027677564 4.72261564 4.677360443 4.571888997 4.70752035 4.551698298 4.155108063 4.123340403 4.637714601 3.956234554 4.742323164 4.122840775 2.985802921 4.844030871 4.670175599 4.491780177 4.709173672 1.813204603 4.304280797 4.097726445 4.833619917 4.609745669 2.04455286 4.779461521 4.035491242 4.171829432 4.393086795 3.584564965 4.170493446 4.203181764 4.46121079 4.731329184 4.641576461 3.558000483 4.126896672 4.190273598 2.89158479 4.213514575 4.447905748 4.132091914 4.953108 4.711567409 4.682199035 4.724942528 4.662459287 4.466964051 4.193004867 4.68181059 4.898709568 4.797625361 4.66834168 4.421398311 4.582599312 4.611101327 4.608399387 4.642137094 4.628515294 4.698383974 4.642671328 4.752698647 4.751965746 4.672414222 4.665286887 +Nicotinuric acid isomer 3.848277948 4.441710061 4.240329544 4.343147921 4.044958424 4.452897392 4.069243707 4.360414459 4.310635467 4.286487429 4.557676034 4.219688418 4.531023496 4.02578442 4.385885 4.209993102 4.357155646 4.367754298 4.516798434 4.348993501 4.004007975 4.234194974 4.296152473 4.283646714 4.49395269 3.989634776 4.382157094 4.490603026 4.296165071 4.300081961 4.424610369 4.149157795 4.067015904 4.203692621 4.271051614 4.076712683 4.281958784 4.191544249 4.347895958 3.854569552 4.48402046 4.219782057 4.023917511 4.303206503 4.298712464 4.311622942 4.376160761 4.413899366 4.176836152 4.499362087 4.152647407 4.248626648 4.319889686 4.359474989 4.295639405 4.257071556 4.455549184 4.52115421 4.524329788 4.346714545 4.611316458 4.143537162 4.437350481 4.432290348 4.398427136 4.087643389 4.536329754 4.468712611 4.366730308 4.328129607 4.362188517 4.411982669 4.266695934 4.374473046 4.466193503 4.418052648 4.291367099 4.611003053 4.531031762 4.500411574 4.484850981 4.305267431 4.22070272 4.28426411 4.354801373 3.979346556 4.213690306 4.500839012 4.356853224 4.406925019 4.834954838 4.269912567 4.401149991 4.233262672 4.327497947 4.151271705 4.326011519 4.322991103 4.387740076 4.663657524 4.033720055 4.473244839 4.602146357 4.292599549 4.510383702 4.185267818 4.63872426 4.517647149 4.243409813 4.453039889 4.366750265 4.414654817 4.424820789 4.208432844 4.353245981 4.2988509 4.364784241 4.058330333 4.044595821 4.372309388 4.504592819 4.47954545 4.535341017 4.401440347 4.255582193 4.306239795 4.257846516 4.250693443 3.924352636 4.539105865 4.352093526 4.428641908 4.421103849 4.555750419 4.374414284 4.492695842 4.331347699 4.369638826 4.343833438 4.287608045 4.514484387 4.398163234 4.720604766 4.837567821 4.659339419 4.260583738 4.511803529 4.468905523 4.797788259 4.441818079 4.270032914 4.281925183 4.402468917 4.390695 4.537543713 4.664551285 4.469287794 4.282003569 4.398305404 4.659690827 4.87345427 4.448214059 4.42561643 4.052620446 4.475766968 4.580386216 4.520741699 4.701414819 4.79001911 4.094181567 4.345810719 4.273393084 4.262318215 4.319397117 4.386931282 4.263510781 4.688791466 4.403503291 4.284876626 4.440418433 4.430970774 4.570177471 4.487122204 +Ortho-Hydroxyphenylacetic acid 3.870824929 4.658540671 4.001140771 4.296011389 4.679457982 4.295494865 3.912166117 4.37582796 3.739987581 4.490693802 4.721074276 4.582119544 3.8513424 4.17806315 4.382493395 4.292043166 4.650941782 4.894867285 4.245549315 4.681186246 4.321378774 4.288952907 4.454332789 3.93610227 4.660791399 4.468401701 4.321051354 4.344537136 4.37162237 4.508087338 4.312607769 4.279273908 4.102383975 3.950064843 4.571615055 4.654587511 4.516626792 4.122120003 4.35900592 3.848390547 3.95039226 3.802358333 3.868060096 4.17194496 3.731774232 4.450974905 4.511289055 4.705453265 4.441813271 4.094634135 4.473905961 4.599768772 4.756004414 4.488454927 3.679249555 4.14142042 4.257904956 3.91338478 4.285114944 4.610854828 4.692969302 4.397799724 4.632113454 4.10793978 4.665123362 4.584949031 4.731617145 4.654222978 4.313323653 4.433377294 4.865555047 4.054012437 4.548531822 4.480688142 4.759463222 4.355206877 4.211024568 4.578480533 4.395905321 4.464734086 4.204766898 3.816340021 4.778847386 4.419119391 5.133579188 4.235504349 3.850912633 4.261580479 4.396383124 4.512908172 4.915008669 4.601543752 4.513611656 4.451985595 4.826955999 4.023252401 3.74059767 4.086353451 4.459909177 4.77839555 4.314528073 3.693257077 4.471118536 4.507106029 4.649716544 4.146013896 4.224004105 4.523828997 4.690387208 4.447190327 4.545033856 4.679721559 4.820108554 4.364831742 4.524277351 4.360215619 4.484934702 4.386802016 4.433289433 4.810761739 4.58357595 4.697270206 4.182629498 4.574089569 3.722802553 4.498534471 4.106472267 4.683116331 4.610176326 5.047133041 4.354976493 4.720300752 4.241270679 4.696744538 4.298450139 5.068421422 4.855509567 4.380379622 4.56059746 4.487766885 4.560877685 3.984233571 4.557379495 4.694006259 4.676356517 4.46211292 5.138156339 4.096954295 5.11092929 4.330594995 4.078777656 3.516273289 4.60198434 4.372087774 4.687759768 4.798736734 4.861374043 4.372227774 5.200205012 5.311270662 5.42759631 4.809127214 4.288451074 4.5027486 4.543930003 4.34050131 4.745896821 4.605442284 4.994924348 4.434890895 4.534631955 4.310279356 4.643602597 3.96837775 4.547472279 4.656763031 4.848205737 4.374864163 4.037887693 4.490154962 4.178500046 5.228845842 4.694311557 +Oxoglutaric acid 2.997953327 3.993253058 3.482831033 3.947712189 3.955677222 4.195984835 3.827938384 4.46370673 3.221085384 4.254866805 4.205709234 4.240555777 4.005307326 3.569422128 4.715971267 4.230498602 4.203600932 4.132963381 4.397287684 4.084910561 3.605194779 4.698992952 3.941184855 3.95861053 1.656689636 3.171361685 3.927404771 4.091384806 4.256807014 4.440401814 3.58134755 4.442478422 4.435883859 4.226015335 4.342983009 4.382118092 3.861924203 4.235937594 4.128016585 3.36766344 4.412105336 4.164099877 4.186128616 4.382761603 4.193950877 4.457250674 4.609915034 4.234944357 4.607193359 4.279340579 4.273798429 4.626349884 4.110662675 4.914789988 3.628903363 4.255224229 4.125671651 4.172319944 4.652037443 4.197956496 4.294734436 4.071406656 4.172875815 4.265965069 4.806912312 4.762312119 4.245878703 4.240654399 2.978157444 4.08352973 4.387207534 4.129992593 4.503600646 4.504006756 4.34432582 4.202328239 3.806016331 4.302185026 4.395537715 3.634596545 4.024483353 4.170679177 4.352000928 4.5067432 4.18447704 4.309751701 4.269924486 4.536963733 4.231431828 3.959984 4.151862227 4.114686888 4.680997053 3.876413479 4.151883585 4.4579426 4.483625382 4.606697945 4.09093396 4.690610395 4.062107162 4.759477229 3.238448196 3.854951129 4.059449067 3.817350658 4.094653578 4.146330016 4.302827453 4.287051757 3.940189528 3.5747648 4.302323078 4.218233601 4.10600958 4.171094876 4.507620542 4.285725389 4.205800685 4.359026033 4.330324744 4.199519618 4.374083165 3.943531305 2.918496151 4.207792062 4.553543502 3.768050606 4.504883164 4.108029567 4.566183533 4.33990102 2.94991145 4.33831468 4.431417351 4.395502996 4.095840781 4.594067187 4.74595543 4.314671067 4.679468053 4.842515725 2.657418705 4.715804814 4.410779266 4.530727795 4.653094603 4.223129146 4.359264466 4.505087585 4.610666486 4.221348597 4.459617611 4.103615934 4.060145945 4.559095963 3.676430077 4.376656995 4.32864296 3.982213724 4.064027645 4.364609826 4.555042291 4.153035365 4.15820397 4.447549231 4.564754928 4.269715947 4.656865986 4.727417256 3.612761447 4.298919659 4.356824293 4.187213218 4.446964009 4.164657311 4.658030501 4.07957559 3.888405251 4.630421517 4.569199991 4.660857742 4.619881923 +p-Anisic acid 3.841620372 4.67814823 3.455274772 2.890224145 3.247603257 3.952276744 3.632400008 3.399320117 4.613479081 3.200812591 4.366086847 4.20867478 4.548048451 2.5911613 4.754272237 3.879060498 0.614417554 0.518954984 4.776688666 4.030992394 2.876410388 4.418889644 4.234275182 2.416554615 4.145689617 3.563638012 2.9056979 3.658154074 0.591057595 3.822266334 1.971820352 4.306644946 4.045788437 2.518668339 4.537002905 3.03597474 4.172937244 1.994558569 3.536770475 1.938002307 4.12007797 3.528596493 2.521113289 4.162813884 2.525758231 4.963490927 4.336210548 3.823697556 4.397621243 3.776632773 2.370555269 4.229321753 5.166307498 4.248133437 3.141538344 3.385460948 2.106390669 4.208366301 3.504535902 2.804939665 3.494824135 3.736500067 3.365121484 2.811311414 4.919098739 4.900256061 3.061372527 3.252293408 4.142929007 5.357012272 5.227608659 4.211927703 4.404687034 3.156567014 3.351661839 4.600042867 0.70667874 5.062660142 2.275657413 3.403167957 2.840446595 3.595254836 3.922116861 3.858567962 1.926801019 3.93464401 3.082411976 3.151599931 3.87926799 2.601766141 4.096416876 3.330046569 4.197309531 3.610269064 4.059590068 3.262385497 3.04714323 4.027294281 3.152721874 4.796592707 3.346222634 5.525471071 4.882808562 3.462778203 3.055911367 3.205648342 2.321708386 3.558554781 3.816709635 0.855078852 3.658737043 4.352862885 4.516556023 3.792376187 4.115367644 3.129490457 4.335701338 2.754917803 2.765293887 3.260138855 3.349295923 0.444434296 4.511777769 3.196451923 0.674057441 3.159029546 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4.151551883 3.915723693 4.104312477 3.854454695 3.866449817 4.037377672 4.012453042 4.101215426 4.147706664 4.418984061 3.96762532 4.229419306 4.545156009 4.351507456 4.279815175 4.096763049 3.912543491 4.229136223 4.302823242 3.965698853 4.496408074 4.085383312 3.651401986 3.736035561 4.352190668 3.641593855 4.180389342 4.395219366 4.182143623 4.02290813 4.529639259 3.380436785 4.496982028 3.440271914 4.321327466 4.372956257 4.03591563 4.460930316 4.437778329 4.650167814 4.102419515 3.733152178 4.376182002 4.030765483 4.29142906 4.050604335 4.125012116 3.927521676 4.398116604 4.358373494 4.289724829 4.038232429 4.468095395 4.395060987 4.504799525 4.34306862 4.159688824 4.387388808 4.265885353 4.235680036 4.011337087 4.321897505 4.840298421 4.164000829 4.036792556 4.382228584 4.478539902 4.290602685 4.718056848 4.486123487 4.455542534 4.184634951 3.992709919 4.182385818 4.176048626 4.270151305 4.479345138 4.268762462 4.235961273 4.301321641 4.586426603 4.144676363 4.732709866 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4.436935234 4.118827162 4.591438392 4.470255181 4.388563451 4.515402187 4.053751632 3.943157069 4.457779878 4.415306531 4.431574367 4.281264572 4.690607827 4.102430414 4.341032441 4.063224607 4.079544418 4.277586964 4.632199784 4.031482482 4.149513409 4.334901541 3.892749315 4.027514592 4.314948837 3.761268962 4.231934661 4.264209954 4.297219764 4.582569433 4.592493115 4.505244156 4.42985341 4.249757849 4.34534646 4.441015261 4.728023364 4.355933294 4.512004874 4.36835759 4.574413454 4.245437035 4.634240718 4.165469091 4.822346925 4.408703485 4.04261215 4.190243132 3.825264392 4.338737149 4.849095597 4.676471169 4.356126615 3.90494047 4.648283079 4.544804112 4.723229642 4.452135141 4.305023406 4.037882863 4.210850837 4.226067132 4.022974499 4.207246625 4.671045094 4.335831087 4.234674038 4.096636288 4.434848897 4.254186733 4.172721514 4.207995378 4.386079457 4.571789215 4.059207749 4.385172228 4.541536144 4.767153034 3.997265908 +Porphobilinogen 3.873927113 4.181048155 4.136767309 4.162674888 4.461157419 4.170573444 3.982546315 4.270354416 4.273039905 4.288919139 4.570908001 4.277645912 3.793927527 4.076542976 4.134035026 4.377456236 4.255352161 5.145749782 4.362922373 4.128284387 4.281163187 4.255700616 4.389500673 4.198064382 4.099758996 4.250535348 4.449570449 4.112408366 4.304340735 4.310021004 4.07695445 4.117586923 4.080296523 3.798107753 4.202380073 4.166050387 4.164065401 3.814699992 4.165492415 3.91072026 4.518137937 3.606117296 4.384786953 4.583740343 4.06432618 4.277926146 4.046541997 4.245677684 4.322047372 4.323421686 4.465878268 4.311599054 4.343216295 4.250810035 4.28129383 4.342599425 4.540885946 4.625025473 4.461626229 4.187417861 4.62484201 4.221832854 4.235719028 4.407137444 4.449755152 4.410327973 4.989324729 4.236278394 4.208204142 4.412758885 4.167296775 4.318131601 4.279654289 4.432272273 4.355548232 4.277077556 4.291611822 4.576975282 4.688588491 4.551028985 4.242067153 4.207482229 4.210452327 4.295538595 4.22182383 4.120176811 4.098075341 4.393289561 4.407305695 4.486272511 4.40262124 4.137285345 4.172125889 4.230774203 4.3444091 4.453885748 4.470691472 4.212433886 4.47019463 4.275877117 4.057396632 4.445322715 4.166119238 4.225532267 4.260620943 4.649177611 4.241158703 4.35311746 3.986270993 4.497736839 4.187863765 4.381269427 4.406922014 4.27303819 4.217842802 4.068648775 4.634413499 4.346050823 4.110135105 4.275678776 4.47166599 4.134919636 4.535103537 4.734691106 4.397031287 4.412495201 4.475282165 4.33755279 4.3776055 4.686904646 4.498734391 4.476378645 4.455380185 4.449074039 4.324208009 4.365883484 4.436777233 3.435033177 4.398008961 4.359481703 4.40575705 4.160172614 4.482901445 4.448295006 4.517324818 4.333445124 4.45993167 4.235318607 4.644306052 4.420501728 4.284397738 4.4430976 4.319779576 4.336040731 4.626692199 4.454550188 4.401833974 4.20803863 4.264486702 4.626944765 4.449969012 4.169323882 4.437123299 4.522648764 4.470288321 4.792206286 4.488967708 4.574836461 4.660166616 4.244194973 4.46980505 4.398515307 4.331418009 4.28136673 4.3648762 4.444910178 4.562721827 4.369843173 4.380710633 4.479089002 4.347467684 4.361606999 4.640743992 +Pyridoxic acid isomer 1 4.264819199 4.103787627 3.887146735 3.856185626 4.602856679 4.069685985 3.957622391 4.202148172 4.155964515 4.112236976 3.975255063 4.29219003 3.844729789 3.909667528 4.355590357 4.112186714 4.228109216 3.958438437 4.048373376 4.650212892 3.614607712 4.761749962 4.421921703 4.285466177 3.739609538 4.289163317 4.276782792 4.08700669 4.456312491 4.25967544 3.674610753 3.750833528 4.218934161 3.717938625 4.700949901 4.436243606 4.439237041 3.667646637 4.037174771 3.562816335 4.492597661 4.228232857 3.882085275 3.940136128 4.09656269 4.486018766 3.870279224 4.344156893 4.691412898 4.831949863 4.235091057 4.557447407 4.130417251 4.486144176 4.438607866 4.180773629 4.351686238 4.369726061 4.364481128 4.321247731 3.939037088 4.670810347 4.448168121 4.175271855 4.539397483 4.466687092 4.316178864 4.325638829 4.10347642 3.865998703 4.823856061 4.26464455 4.486019481 4.221542536 4.237028419 4.169899394 4.179547984 4.132325119 4.110391733 4.27014303 3.972445983 3.953368565 4.236628801 4.402763057 4.125805881 4.202656347 4.174005287 4.292596793 4.682159817 4.084197395 3.754464879 3.937341215 4.188266783 4.363257434 4.470785172 4.343701563 4.201280383 5.795654058 4.541553693 4.25722027 4.503431163 4.693042574 4.330434909 4.473568376 4.524739255 4.207236457 4.457168421 4.251665114 4.368422561 4.104339925 3.976649324 4.109056165 4.405195926 4.314572869 4.285596158 4.244030854 3.741179095 4.16170832 4.418902168 4.258469754 4.455772322 4.69269206 4.337773791 4.136907686 4.512565697 4.271876865 4.312526113 4.227665455 4.591549696 4.108779405 4.351904667 4.059870789 4.171731625 4.442439639 4.407173946 4.488694963 4.357501068 4.309730593 4.46297114 4.35404029 4.158410862 4.141364494 4.770041072 3.921049558 3.938507514 4.348566645 4.424484274 4.169944189 4.2041828 3.945854367 4.310445112 4.312146907 4.446034954 3.780346245 4.029180746 4.197413711 4.076096457 4.225577482 3.814738211 3.986999692 5.123458608 4.085895748 4.24649997 4.52217256 4.336618661 4.635701052 4.600673151 4.481214623 4.569517367 4.371816058 4.581913598 4.237584798 4.284817176 4.217788424 4.584269736 4.079932532 4.109106187 4.266889125 4.167132899 4.190732525 4.307299534 4.343830247 4.434036564 +Pyridylacetylglycine 4.042991845 4.21032699 4.099646284 4.309022212 4.386012889 4.398878593 4.195925543 4.385432396 4.030210987 4.415859504 4.362366845 4.448932883 4.226969951 4.045274167 4.216427591 4.260473293 4.236345036 4.112286095 4.252136083 4.395046014 4.15288747 4.37100491 4.104235233 4.255684221 4.064337793 4.070409927 4.382614505 4.295542132 4.489714707 4.34505446 3.800032964 4.195880016 4.380279169 3.914009556 4.258167038 4.340718693 4.30839512 3.959208081 4.47164672 3.928025576 4.475867298 4.352749288 4.009209356 4.32895183 4.247008497 4.455641963 4.296864467 4.366877024 4.377557057 4.32165334 4.138156381 4.437185501 4.619823482 4.560737277 4.440055204 4.12522324 4.471238641 4.518166048 4.503480461 4.328339555 4.371554151 4.315219104 4.542337389 4.503182762 4.607558678 4.422271235 4.345219565 4.483151752 4.158919228 4.69752083 4.417843095 4.403220444 4.328740626 4.598514129 4.405837148 4.240850916 4.234039254 4.180140233 4.389289789 4.54881315 4.115922636 4.344072521 4.259365322 4.314701951 4.37200863 4.551560419 4.307100349 4.22714068 4.471541133 4.351771423 4.728102573 4.250562271 4.270256349 4.330308639 4.572226856 4.491542024 4.383985047 4.338460212 4.625564988 4.509122541 4.227242652 4.29799515 4.470676279 4.5748393 4.387221405 4.306126752 4.56338414 4.381149817 4.36853998 4.331051703 4.051344812 4.146306333 4.371347065 4.380367318 4.20837015 4.11731501 4.272920081 4.228597819 4.310783714 4.519180413 4.690801474 4.38313131 4.625963566 4.245021569 4.485415953 4.366597015 4.131922485 4.15041966 4.338845 4.023274266 4.487896215 4.119189963 3.777620854 4.629820138 4.431361796 4.357124988 4.374066385 4.35103391 3.809224093 4.185979168 4.525742517 4.184597694 4.201596689 4.470285463 4.405949718 4.423398925 4.501812832 4.064266688 4.181762332 4.430002781 4.405850129 4.531333018 4.402607901 4.087334498 4.56899762 4.408212531 4.222787827 4.393317483 4.17858613 4.385807332 4.640097609 4.405474231 4.370818488 4.341298318 4.584067096 4.403255979 4.495063791 4.193452212 4.600589925 4.479885141 4.578150087 4.180420451 4.488254561 4.385279377 4.474134903 4.431225358 4.496193486 4.29825967 4.5248521 4.220961078 4.70252771 4.704379463 4.584008587 +Pyrocatechol sulfate 4.452942268 4.281094021 4.239741313 4.186333009 4.060465931 4.282089235 4.098804246 4.218382543 4.560716274 3.790356495 4.255926391 4.357877449 4.122079856 4.128600347 4.329101172 4.172429473 4.213921643 4.446184688 4.377532675 4.430559695 4.353444407 4.229803339 4.569526967 4.147555959 4.536912291 4.484772013 4.117851592 4.07894434 4.346167509 4.23989747 4.342622862 4.14501768 3.97815995 3.924294079 4.217068517 4.117804164 4.420189864 4.309973611 4.647461775 4.094548645 4.264716063 3.841567588 4.14651541 4.210736803 3.947304993 4.461308418 4.217984476 4.11769865 4.283273069 4.243818106 4.238755132 4.191104128 4.269170078 4.309801813 4.072865665 4.395226389 4.38234509 3.821174502 4.247200872 4.555804777 4.529913421 4.436393623 4.326217697 4.155658749 4.490483506 4.284693871 4.538235021 4.387158416 4.497050524 4.29832622 4.620718952 4.345991941 4.33624304 4.419431838 4.41985945 4.37740988 4.360086886 4.793473401 4.301337244 4.226587796 4.421730694 4.202872482 4.161752874 4.23443884 3.906884932 4.133233616 4.211327461 4.448421089 4.469381648 4.458506426 4.405768745 4.514945691 4.190574076 4.209055099 4.193731885 4.218487555 4.00834538 4.434380239 4.452833297 4.575112292 4.213779599 4.39990054 4.325718968 4.278140379 4.164449135 4.445398465 4.435497224 4.302743933 4.26356807 4.534303115 4.302440982 4.373890358 4.550625771 4.122333175 4.47011902 4.232206978 4.552186032 4.042350903 4.241909864 4.045684994 4.445092697 4.181007781 4.395192068 4.336078545 4.418438893 4.234701687 4.385299036 4.3658378 4.142063581 4.793846239 4.233819573 4.574474674 4.61406951 4.580705947 4.59647548 4.180978965 4.347278883 4.299974391 4.970936326 4.396895975 4.54210523 4.206704428 4.690032175 4.355108593 4.728064586 4.311681713 4.696468324 4.435072949 5.013804122 4.39027052 3.998090741 4.14588842 3.956809967 4.54205792 4.465166163 4.452902965 4.786058184 4.185581116 4.003309395 4.768004424 4.72720122 4.216698377 4.182351566 4.234124847 3.966746246 4.105529851 4.024941215 4.468606074 4.407870066 4.430394972 4.074229144 4.215413018 4.173349378 4.337385783 4.097998022 4.07731427 4.172790598 4.420439902 4.128882577 4.261934051 4.412189637 4.329814223 4.230007965 +Pyroglutamic acid 4.013842815 4.188312874 4.202476277 4.209444222 4.246487149 4.184347049 4.091154917 4.047518309 4.407469367 4.146465942 4.098654742 4.211437065 4.11483148 4.039582951 4.142495944 4.083169719 4.209294408 4.154260011 4.406318949 4.399642084 4.117807919 4.2047482 4.786186945 4.235600842 4.557513462 4.317404582 4.257847969 4.274328402 4.196528587 4.201391692 4.25917282 4.093610526 4.135677618 3.89094674 4.232711587 4.233675003 4.271068353 4.116743137 4.25586463 4.205877026 4.363468736 3.877112761 4.141461721 4.602344318 4.06105723 4.16605457 4.216089324 4.263804794 4.2932128 4.199912886 4.102885027 4.164596806 4.419578783 4.162636691 4.224613953 4.394520095 4.595545205 4.079658622 4.027507872 4.184902297 4.590981971 4.202962735 4.15196659 4.352261584 4.188161991 4.33846269 4.357706348 4.150041743 4.404670134 4.225231361 4.583043227 4.349888874 4.218207382 4.317227536 4.291675442 4.24037171 4.281911603 4.384953942 4.449188443 4.396245426 4.293884735 4.113952058 4.216665167 4.138714952 4.410723129 4.189034919 4.134110711 4.464513059 4.374130687 4.37695277 4.455034222 4.529323888 4.149616353 4.276660107 4.204749302 4.353621671 4.067349137 4.499644346 4.493029964 4.415227647 4.296063465 4.121987526 4.428202149 4.287082326 4.131199191 4.38198089 4.427605165 4.261986508 4.13418033 4.182910308 4.235844747 4.306820558 4.327048223 4.01607882 4.328466836 4.108020647 4.402214491 4.099190553 4.323499468 4.219547908 4.573692466 4.244233446 4.266409881 4.206343294 4.451648795 4.193972421 4.403388718 5.412193964 4.362064414 4.522796297 4.233366906 5.721490134 4.481957146 4.36856755 4.41061672 4.113086704 4.515517156 4.143517552 4.763330773 4.449634674 4.308078296 4.055880808 4.648491419 4.139100169 4.449903925 4.125578133 4.634972207 4.28957406 5.056631706 4.176783229 3.999993022 4.330930497 4.122089452 4.204084943 4.406196446 4.386170727 4.357840767 3.841891448 4.173465971 4.536408327 4.708647365 4.327946659 4.178730197 4.334587901 4.209925843 4.126995141 4.120913487 4.32686551 4.423143656 4.215670777 4.173833466 4.367713845 4.233705443 4.108685965 4.212770105 4.210922823 4.245704624 4.389884026 4.202785829 4.220507092 4.329617796 4.428668419 4.342312715 +Pyrroledicarboxylic acid 3.854579114 4.059364419 4.426634009 3.763358298 3.828248673 4.317047209 3.653239518 4.111334911 4.777541613 2.622717807 3.677787331 3.408444104 3.762430308 3.037436447 3.787293714 4.069635086 4.238515185 4.261964146 4.274529508 4.165879474 4.37503895 3.263420848 4.931663419 3.358254306 4.587461819 4.691596125 4.285182752 3.821239459 3.537697775 4.359533441 4.786093202 3.861779654 3.342007118 3.362664867 4.027628354 2.736417731 4.494857717 3.095008545 4.582017749 4.394177721 3.999205283 3.591238846 4.608953614 3.920741146 3.967034181 4.6579082 4.277916818 4.267594064 3.918868237 3.71440331 4.192358479 3.523575342 4.12407591 3.880367189 3.933289044 4.267696039 5.039733374 3.970872993 4.309639824 3.60353218 4.424784465 3.731856439 3.929041828 4.223397639 3.640394033 4.800906563 4.535811871 4.184077072 5.142957315 4.656231545 4.519334234 4.686885134 3.851437572 4.240032633 4.581950141 4.542876815 4.010406141 4.859471421 4.377173938 2.972977143 4.371862588 4.355159769 4.047843455 4.147332046 3.416652185 1.329789387 4.213418972 4.953308754 4.490477118 4.406039747 3.640817037 3.705879148 3.897129282 4.31138347 4.163960075 4.300168507 2.723831499 4.56932769 4.724611784 4.452748386 4.174484931 3.696974094 3.664942173 3.799775746 4.054642892 4.207904352 4.214112617 4.700356179 3.892409252 4.538983165 4.342201507 4.5692299 4.550031042 3.969627003 4.258433595 4.424413206 4.507690199 3.705676361 4.47922391 4.066068482 4.077938823 3.570837788 4.309784225 3.723210713 4.149492213 4.139991864 4.821173146 4.69416412 3.968458101 5.100034062 3.814516819 5.027327444 4.852634907 3.462003239 4.249748147 4.275777659 4.536632409 4.429400869 4.734176044 4.698283326 3.947454229 4.08947485 4.901733262 4.476970558 4.973645733 4.341417189 4.468495562 4.491827043 5.394516232 4.465347369 5.031729314 4.054094909 3.330805759 4.798448498 4.534364455 4.778212618 4.875325796 3.91753572 3.714145477 5.052434824 3.992669252 1.87851345 3.862180586 4.1225882 4.000996516 4.057040543 3.432638137 4.374123325 4.381139269 4.314721512 3.247179474 4.245774059 4.346498136 3.983524123 4.643219212 3.092427604 4.023887592 4.04184372 3.609924791 3.361971531 4.300861991 3.383012094 4.490839591 +Pyruvic acid 3.2294447 3.843605903 3.555714319 3.766176294 3.9850185 3.911799496 3.761245558 4.053891494 3.703902512 3.956699772 4.045294524 3.587880766 3.67423758 3.570043632 3.887100829 3.71025496 4.214226161 3.957779199 3.976196323 3.919245818 3.843025872 4.042436904 3.80446762 3.746318817 3.389486364 3.660104216 4.293777969 3.739373575 4.305703748 4.229059796 3.561759746 4.167141526 4.060358412 3.627207116 4.004860017 4.018798122 3.95382979 4.96055597 3.888572435 3.459311038 4.045783288 3.885893624 3.948278672 4.03136454 3.731009619 4.032480575 4.147974155 4.087402319 4.349814369 3.897689375 4.231372515 4.064129562 3.985308254 4.112122315 3.705466047 4.160780936 4.041754141 3.883258836 4.211096957 3.965846892 3.978731775 3.898213623 3.931016783 3.725286156 4.073220289 4.556007083 4.138106033 3.988883399 3.710231178 3.870261169 4.205405747 4.115582199 3.97203181 4.118544271 4.060153378 4.026814738 3.685109799 4.230371942 3.9867026 3.853026494 3.562693776 4.33315937 4.040134597 4.153041493 3.822209283 4.199282077 4.031680137 4.030984531 3.866695239 3.855035696 3.96170596 3.906239378 3.883787689 3.733800144 3.881230102 4.32748352 4.294087386 3.960115328 3.863012886 4.142489651 3.899288315 4.147714565 3.794032874 3.930106936 3.767974951 3.795401965 3.951157827 3.866192504 3.929857887 4.274195794 3.670991126 3.629715859 4.067656673 3.923321806 3.869677545 3.92676383 3.895299561 3.894855792 3.87907668 4.325806777 4.167930503 4.119907612 4.21017052 3.906369681 3.788762928 3.842935054 4.294224555 3.903768764 4.124530821 3.861607166 3.858652364 4.055664243 3.856563933 3.868157041 3.850977152 3.920151209 3.942328236 4.165617303 4.437698708 4.048982673 4.066357319 4.160697288 3.3972272 4.221227172 4.002245973 4.07971399 4.306162859 3.721016847 4.194464611 4.09022797 4.040569547 4.016677626 3.957898676 3.942939736 3.833773778 3.947216555 3.795651844 3.894276439 3.815415279 4.017282735 3.930370386 3.991492216 4.081504688 4.137284074 3.950676482 3.785027417 4.143087459 4.324116605 4.316397611 4.039188003 3.69557932 3.973950535 3.898082144 3.758508068 3.877212845 3.717605553 3.943230856 3.916129555 3.943488816 4.157750248 4.109323435 4.003650254 3.882996846 +Quinic acid 4.128022579 4.168760741 4.295170907 4.533187887 3.685546068 4.459419655 3.288560982 2.478387705 4.609045176 4.589248893 4.264874894 4.131776602 4.306133559 2.884534579 3.981475827 4.290301655 4.255466321 3.66759262 4.386240402 4.35377852 4.470196854 4.269261907 4.690219256 4.348301322 4.760091628 4.564911913 4.277410867 2.514187419 3.871439564 2.401970428 4.732005274 4.454358888 4.251352852 3.703407249 3.003091342 3.757674808 4.578727258 3.207569678 4.434107243 4.307125905 3.873225155 4.442626052 3.227629373 4.218743321 3.700804891 4.46132076 4.167095711 2.559844916 3.236934993 4.559719333 4.152463835 3.938745035 4.121693323 4.347113499 4.48769076 4.299635646 4.482480627 4.130994885 2.354327183 4.372537506 4.576020376 4.295298528 4.341087842 4.405203089 3.645970766 3.563584543 4.10409149 4.497579246 4.865082063 4.183718797 4.830931412 4.599137016 4.436283523 4.570429661 4.428274316 4.509338764 4.281873073 4.95629524 4.150018113 4.326603438 4.54183606 4.576556172 3.833419551 4.788645529 3.874043217 4.203214173 3.997906628 4.514788628 4.664222711 4.680167071 2.962311372 4.2753686 4.358198121 4.75751362 3.521918157 4.395425362 3.683085602 4.754968551 4.241310366 4.879172582 4.334200589 3.842363883 1.81295007 4.151322673 4.177687869 4.516878544 4.689843848 4.524157969 4.251486879 4.751241149 4.3993775 4.526590473 4.310426245 4.391614593 4.529305587 4.205538868 4.565822509 3.718330078 4.344941994 4.409662578 4.626989004 2.99256157 4.585895833 4.419101295 3.352960248 4.235866272 4.533961908 4.257714551 4.292380258 5.072789857 4.20546342 4.64915713 4.975216311 3.815103487 4.712280677 3.147665665 4.415998726 3.560563395 4.761358965 4.210108471 4.600317877 4.394180748 5.051862866 2.243739801 5.051576727 4.43622963 4.996038263 4.337334063 5.188803906 4.63123598 4.007778902 4.403208958 2.350875284 4.577332893 4.569936968 4.562652643 4.756893046 3.814785962 3.310757607 4.973969502 2.985531007 2.946014739 3.264690876 2.841876292 2.914897877 3.757722984 1.217098255 4.217605035 4.450511087 3.327658004 1.667391826 4.501886858 2.456828173 4.640039086 2.567376572 3.284486362 2.302849371 4.489767625 4.252573554 4.057719476 4.095065603 4.031562868 3.91706933 +Salicylic acid 3.925518082 4.035195971 4.5883271 3.847884613 3.695890564 4.100362812 4.158632572 4.002481235 3.648724074 5.823615583 3.769767338 3.415179194 4.219493821 4.86066326 3.347440671 4.055732504 3.023362123 2.536248816 4.21241967 3.716968204 3.487607924 4.264724228 3.360201611 3.664865648 4.470893181 3.491812176 2.953202863 4.047609223 3.157043077 3.083276313 4.095700175 4.5559707 3.734333775 4.028777085 3.093673202 1.444256034 3.099840132 2.801124401 5.137744645 3.827829519 3.57803436 3.260438716 3.193100994 5.509455669 3.205288246 3.283103731 3.345729541 2.92740373 3.167156178 3.41093249 3.398235016 2.303975215 4.155495144 3.446519964 5.204929441 2.796690621 2.358265196 4.189447187 4.97979158 3.42623018 3.866853177 3.18358818 3.705148602 3.133948316 4.024278085 3.14078385 3.597403714 3.712374012 4.674007316 4.765613289 3.918148547 3.557964947 4.385415488 4.133747631 2.55548391 3.074524137 3.431348839 4.492914216 4.202071133 3.495335135 3.967792187 3.217560367 3.156421888 2.810789538 3.363505468 2.850465711 3.591907073 3.14452569 4.146763047 2.486982493 3.268661585 4.782400902 4.28960336 3.621119394 4.034275993 2.752368019 2.932808434 3.234499307 3.069526304 3.900218887 3.179726265 4.894320537 4.267031816 3.697107945 3.473474581 4.087165274 4.102824906 3.473900212 5.288672554 3.72875648 3.745443367 4.428919726 3.948154133 3.774784129 4.272672814 3.946919194 3.96680245 3.259699189 3.03068318 2.559535824 3.664928793 2.846839322 3.473221379 4.113499328 4.409442284 3.861618963 3.539470123 4.517628785 3.986443681 4.237410931 3.184097302 4.003168096 4.847979347 2.79880742 3.335411274 3.444641282 3.844077484 3.993723664 3.528890153 4.54719652 3.85537092 2.99748052 4.245642544 4.029724291 4.146009191 4.239040747 3.995450891 3.964939957 4.035283383 3.193018683 3.022493223 3.500831612 3.737490371 3.86367482 4.566501818 4.106954951 3.657577566 3.809355699 4.021846494 4.267287531 4.674386362 4.309696625 3.650610964 2.916432599 3.422667166 3.056954892 3.489730344 3.311029341 4.05815664 4.082048214 4.184269525 3.558799239 3.185054421 3.420641151 3.904303363 3.73329128 3.738333835 2.359633687 4.000295019 2.782454862 4.045779722 4.275853474 3.868478396 +Sebacic acid 4.298555268 4.316858535 4.387094407 4.026013055 4.516984982 4.547072723 4.282560639 4.670899734 5.017336121 4.563748127 4.553187929 4.346599872 4.261236226 4.378770052 4.542229999 4.491316482 4.413607967 4.651304602 4.428966572 4.665731364 4.245685996 4.988373031 4.405413172 4.257716618 4.315631146 4.706686729 4.108902479 4.2357287 4.481226924 4.467081517 3.928407937 4.19931723 4.398839515 4.186042285 4.358087765 4.09499758 4.494340852 3.749516871 4.599855351 4.327760827 4.288708933 3.627599004 4.087643961 4.262129304 4.530826915 4.563930328 4.224525709 4.461182329 4.47916709 4.789513778 4.405070067 4.422549994 4.402651381 4.623782724 4.614527744 4.448409677 3.84157317 4.557315869 4.400956333 4.417914886 5.026830525 4.300994082 4.361824305 4.486165102 4.561142729 4.707734755 4.837446902 4.5223813 4.323099623 4.424828039 4.712575316 4.469480349 4.684188393 4.510145229 4.771669607 4.334306898 4.174608134 4.33760734 4.498937684 4.798892867 4.221297407 4.29301081 4.546123748 4.582348037 4.350395865 4.309700108 4.581973598 4.340437115 4.494844122 4.148700028 4.371509884 4.26766615 4.725835844 5.056952271 4.736886676 4.602653547 4.223366428 4.308148897 5.07037142 4.951851542 4.480412831 4.681173361 4.54094933 4.665003005 4.449876138 4.8753044 4.62959568 4.30576659 4.762041403 4.672347447 4.207255542 4.227813115 4.411994843 4.700513714 4.672484549 4.539954799 4.209507941 4.273936188 4.727028085 4.684662705 4.913020345 4.574709256 4.268849413 4.538584409 4.967562478 4.428501974 4.354777856 4.563733674 4.155158823 3.961840024 4.425254906 4.483130973 4.57515467 4.234613955 4.37584757 4.188007471 4.658944933 5.000679498 4.273578987 4.746413745 4.501040047 4.739362016 4.208149194 4.547150173 4.439019594 4.668770636 4.984581049 4.740483592 4.651999841 4.336164594 4.290369822 4.200108987 4.28154867 4.260287805 4.468531839 4.369895939 4.684927562 4.134826991 4.097824073 4.646122812 4.610300162 4.463753404 4.479189993 4.497785148 4.495440985 4.248585163 4.675045099 4.755728353 4.864248932 4.755550339 4.440132536 4.468152889 4.235826268 4.05616641 4.561905501 4.759717692 4.401025762 4.512930545 4.512006366 4.880794684 4.335057688 4.650956667 4.544485632 +Suberic acid 4.283357894 4.521645928 4.159624866 4.125570405 4.452634104 4.53542272 4.099827742 4.381655452 4.351379191 4.424450713 4.46091251 4.02922461 4.071142157 4.219656604 4.314138133 4.422525911 4.301566401 4.702656971 4.221069832 4.408334443 4.618071858 4.604806366 4.474656029 4.518038557 4.449238781 4.379907286 4.180994998 4.24743405 4.323730427 4.230315656 4.065658453 4.215773586 4.017466815 4.021412937 4.337847427 4.207433299 4.500680389 3.986565698 4.34660985 4.413725123 3.718601747 4.04859078 4.305140761 3.918934467 4.433824104 4.095601961 4.338914485 4.558247614 4.251144575 4.586909006 4.429677472 4.145296378 4.286177418 4.387352863 3.739471886 4.517958886 4.0888315 4.38195026 4.163649178 4.127921884 4.446732967 4.127805755 4.327475574 4.18607893 3.780536407 4.255501014 4.810679271 4.143086489 4.336259615 4.090909391 4.64632557 4.241134282 4.638210027 4.594096662 4.458397522 4.24102841 4.08455917 4.274537248 4.53499753 4.839944827 4.082757564 4.091058902 4.498809516 4.149499948 4.650827377 4.505248625 4.316351258 4.428941768 4.42095798 4.482573305 4.615800502 4.471119379 4.085379987 4.684071044 4.605139274 4.57388834 4.11184204 4.256323914 4.427305825 4.405496322 4.416475521 4.079785405 4.621433862 4.56053546 4.224083556 4.182786195 4.424640676 4.217595923 4.39235046 4.268952132 4.198375976 4.20385148 4.796664784 4.466524665 4.290878924 4.430714146 4.643137724 4.219308308 4.689338882 4.633036853 4.910510683 4.227852375 4.329125735 4.486979266 4.471815393 4.758771852 4.595374643 4.578410022 4.468391436 4.483679958 4.289919674 4.455207449 4.545546844 4.820239703 4.233971613 4.405340393 4.386853073 4.759883447 4.473540717 4.48025737 4.14554037 4.208657553 4.248730203 4.630179802 4.461024268 4.473196933 4.999889118 4.529494274 4.789214186 4.467935305 4.338446917 3.986306592 4.289727745 4.240604933 4.320078038 4.579158859 4.495738561 4.294238643 4.386724192 4.761007734 4.72756778 4.521800213 4.295974777 4.839379318 4.572440585 4.919904931 4.601706443 4.172027387 4.506486466 4.663169002 3.926062879 4.144213768 4.043683878 3.879728396 4.459115581 4.381787149 4.058095437 4.502549607 4.342747471 4.839935036 4.511889823 4.809278489 4.691557399 +Sulfosalicylic acid isomer 4.724542627 3.968790602 3.9465924 3.560990024 4.320034402 4.480640221 4.211068943 4.034459114 4.629955847 4.300503931 4.297629557 4.672109302 4.421392738 4.309183112 4.3052094 3.795517328 3.950070377 3.782221441 4.317349501 4.646520241 3.973993945 4.329854558 3.850695754 4.013830242 3.930330096 4.027441334 3.877227437 3.883969386 4.522357155 3.975774901 3.248754713 4.362800427 4.536878079 4.101913236 4.77923668 4.034839629 4.020783746 3.433093634 4.738648985 3.870442402 4.216698732 4.152979546 4.022790993 4.297088453 4.418675188 4.673908706 4.044239008 4.322499023 4.801396418 4.62967226 4.176507216 4.517129681 3.73704683 4.848514015 4.660950017 3.945784036 4.389369102 4.153686829 3.88791022 3.927724935 4.253282555 4.52292424 4.193003236 4.255385677 4.18172858 4.033752325 4.435635876 4.02604779 3.846012264 4.404074226 4.738315977 4.624524968 4.3419335 4.214800638 4.061083417 4.10067569 4.174586914 4.451261804 4.021541317 4.048840167 4.72466035 4.318190951 3.673542728 4.644850889 3.646875009 4.524099979 4.52159815 4.090952401 4.655446127 4.185936651 3.773032324 4.248810329 3.92861717 4.386831145 4.393411947 4.778395497 4.171041974 4.819762562 4.502462309 4.314627103 4.615983815 4.770565665 4.482510736 4.311415049 4.231913712 4.548893069 4.291913059 4.26960026 4.475223938 4.420191615 3.552362493 4.107780235 4.728471821 4.570217399 4.23893534 4.127303943 4.010883309 4.179153933 4.476568742 3.523473422 4.719970581 3.95387306 4.430623338 4.355131195 4.196484174 4.10989053 3.890350787 4.393069198 4.814095436 3.205246154 4.535037207 4.447569237 4.027486128 4.231447097 4.794761849 3.991451039 4.406278605 4.029068636 3.624360737 4.005769388 4.588634263 4.53104739 3.928741906 4.175914676 4.247618677 4.511275985 4.36383847 4.267336563 4.321921699 4.15651223 4.513588626 4.338971289 3.936087508 3.597933115 4.359283063 4.434161275 3.774623674 4.181390084 4.257746381 3.911062891 4.346541481 3.95663675 4.551762007 4.266643627 4.050336669 4.015825144 4.359807909 3.881123049 4.586744167 4.67928259 4.481356923 4.488949266 3.994400651 4.410206236 4.291927033 4.175443972 4.144767527 4.532649726 4.53561743 4.655785439 4.756255765 4.138518618 4.067452526 +Taurine 4.294955544 5.143374302 4.525364632 4.821052287 4.544508368 3.999298113 4.82623719 4.655239659 4.007468063 5.042936201 4.800154513 4.461322603 3.569861462 4.128042581 4.557499728 4.500319644 4.528352909 5.092530231 4.893367499 4.182412771 3.986501365 4.165662459 3.628624479 4.708126207 5.135750355 4.110263668 4.086133064 4.531039991 4.189118535 4.084436173 4.622734314 4.16104834 4.213809356 4.438001434 3.47844618 4.588485467 3.652346354 5.138491471 1.593821865 4.037974916 4.137795085 3.329748499 2.840310804 4.287876054 4.365351502 4.038795083 5.152233452 4.081949755 4.13801078 5.042392273 4.266523139 4.253489396 4.379992393 4.821439809 4.421164397 4.749909843 4.483011559 4.041890017 2.410288674 3.591739617 4.866831712 4.039157543 4.324237435 4.426433733 4.691644036 4.191053008 4.758601555 4.231683333 4.036473759 3.536078349 4.610679686 4.378320044 5.031716857 4.314092512 4.358920266 4.320681528 4.251428702 5.21014401 4.578010211 4.718210628 4.606296091 3.683189262 4.21168305 4.905828758 4.769925256 4.608147209 3.87726102 4.599165163 3.570251787 3.315029244 5.387072061 5.086381807 4.349839286 4.240439698 4.663546514 4.69925422 4.254972781 4.550255365 4.843803005 4.8178866 3.489131739 2.199231921 4.775987476 4.184231696 4.557785095 3.962891076 4.844678949 4.266447217 4.511472418 3.996559151 4.218533622 4.59452921 4.91335686 4.599332044 4.857214361 4.1408353 4.032985757 4.560522225 4.519846666 4.222809316 5.620030868 4.652830956 4.817966075 3.937079218 4.543560004 4.458181305 3.92304048 2.315561606 2.842205252 4.503857575 4.317899609 4.362754352 4.509943161 1.917028675 4.500265086 1.863361312 1.644145369 3.952728999 3.987847726 4.571917268 4.318482165 4.551073115 4.186278347 4.396529354 4.474917091 4.289063232 5.137503905 3.09931886 4.093108458 4.044406253 4.378755372 4.309870834 4.604652026 4.3105238 4.749764547 4.710284261 4.147436658 4.375819665 4.11383333 3.728735275 3.222442547 4.540922996 4.662862059 4.242657588 4.438342016 4.419668435 4.044139411 3.068401905 4.106686583 4.714052116 4.577833534 3.8629837 3.297803234 4.486835108 4.583493207 4.401218176 4.424595644 4.390711436 3.720404002 2.364132049 4.298145835 5.225412044 4.742826254 +Testosterone glucuronide 4.292437346 3.467556126 4.325042578 4.306861676 4.589207976 4.010065624 3.949479485 4.634697877 3.934808838 4.273896385 3.856351858 4.38023644 3.695799496 3.976266006 4.554130733 4.363478091 4.476691092 4.493874877 3.898166621 3.745816908 3.833326823 4.463233637 4.139324119 4.577328372 2.574687117 4.513755035 4.465354 4.520254029 4.474550595 4.424517577 2.033125636 2.466263188 4.697006892 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2.512192311 4.575136155 4.348264046 4.515482365 4.764314309 4.690527967 2.184745748 4.715273163 4.931993991 4.722764649 4.057121476 3.399040484 4.077208661 3.71522178 4.617477343 4.037489808 3.644872636 3.856057428 4.291863346 3.512330504 4.103837527 4.180462506 4.158161118 3.711250731 3.643544106 4.35712392 3.100844566 2.372174268 2.411561389 3.833347686 4.540534372 4.063370472 2.441882068 4.068253188 4.271473933 3.884488575 4.293512512 3.640573307 3.898178329 4.297704998 3.060350268 3.610245855 2.306670586 3.706141431 2.702803325 4.516497727 3.776639433 4.725472316 4.544972359 4.297896403 4.02148345 4.222998687 4.267865792 4.296510999 4.670306816 4.162256644 4.480804767 4.188796572 4.631827454 4.233203407 3.989416355 4.854903603 4.491458154 4.399174537 4.011308592 4.250233781 4.269353315 +Tetrahydrohippuric acid 3.409692231 4.76682715 3.407598479 4.522244489 4.296404399 3.764092383 3.774824162 3.808102913 3.432094679 4.446872148 4.445913188 4.281855767 3.658976449 4.10742413 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4.520764375 3.700881326 +Threo-3-Phenylserine 4.274910494 4.15393383 3.45729612 3.927525296 4.246965533 4.269735712 3.876733901 3.929919772 4.129820937 4.448093736 4.203623572 4.04504328 4.131762761 3.903241935 4.581390612 3.93144758 3.746989557 3.45350104 4.508143728 4.674652887 4.419992563 4.360160942 4.424805755 3.182131206 2.753115906 4.238050678 4.316458739 4.253183745 3.905127172 3.347644806 4.022949731 4.063579784 4.003475979 3.919084336 4.030850537 3.650793626 4.419339499 4.310983109 4.591683693 3.721263644 4.27653355 3.657464176 4.331174737 4.50553633 4.021507572 3.789654174 4.023920072 3.645775842 4.537035074 4.529611237 4.625193245 4.021218667 3.196259587 3.865894818 4.019350325 4.051894196 4.368265583 3.948240834 4.119568106 4.047999872 4.337680269 4.459600609 4.9766578 3.880872721 4.791631575 4.044744778 3.855743906 4.787783735 4.475329881 3.752100398 5.017327315 3.775618023 4.386972216 4.139479617 3.277416376 4.203351988 4.55419899 4.940289797 4.312073933 3.918488398 4.30063083 4.596593291 3.849001685 4.421325295 3.815838717 3.630181323 4.099747386 4.669516265 4.320040956 3.51232356 3.643667331 4.501707389 3.785725666 4.193790227 4.362347479 4.311563847 3.897825606 4.235179781 4.277917824 4.579203862 4.200697794 4.810679885 3.178585853 4.073177661 4.528467984 4.418014047 4.563616082 4.21196492 4.407261536 4.938480864 4.039147116 3.693646204 4.710953791 3.754790702 4.160458153 4.054228609 4.550357014 4.137806433 3.885262098 3.941400814 4.147122328 4.09324887 4.792876121 3.609287656 3.82766728 3.981234981 4.144639893 3.85239035 4.0825432 3.004202062 3.876685165 3.705887117 5.048805496 4.856837223 4.746656011 4.478565952 3.803336835 3.694623926 4.870270741 4.821400085 5.202148069 4.258171216 4.332585144 3.875727141 4.033591789 4.473362975 4.272841414 4.326091996 5.126575756 4.370851213 3.762720894 4.59236853 3.467478505 4.684608014 4.102095297 4.254652941 3.892104516 3.706913198 4.09707758 4.4529687 4.298299141 4.064696295 3.515943904 4.021525843 4.141858505 4.115709693 3.050585484 4.937994707 4.564867446 3.844558746 3.845246449 4.716338189 3.414976128 3.984387063 3.90775427 3.864057463 3.673806723 4.648874949 3.963553648 4.551190353 4.532860182 4.406217283 3.878895848 +Threonic acid/Erythronic acid 4.313963325 4.473728977 4.124348489 4.558517852 4.446222079 4.367591637 4.456741975 4.423534101 4.425982016 4.407831871 4.492283928 4.269593411 4.295105782 4.485143336 4.215179882 4.19821675 4.433375284 4.527392297 4.523639759 4.4009354 4.481254283 4.258404849 4.29237496 4.463453592 4.490769295 4.2888749 4.260731117 4.360905491 4.276795157 4.300857123 4.349559807 4.621335151 4.294095247 4.060976398 4.329823242 4.257450889 4.309883974 4.747773805 4.276946051 4.275426191 4.259145749 4.311042599 4.337770466 4.295802073 4.098668027 4.329491723 4.611249958 4.284695982 4.274880627 4.733648875 4.215484118 4.436124365 4.276267127 4.436900858 4.254937197 4.300267567 4.354867448 4.101507452 4.308488024 4.337467697 4.556775816 4.259960541 4.248129656 4.516018945 4.398146433 4.477500112 4.445113572 4.359651024 4.282851528 4.275799701 4.634577393 4.362124458 4.313990403 4.673385924 4.457391464 4.197385 4.253712529 4.712116103 4.359766657 4.571585707 4.163257943 4.268242706 4.263875432 4.456848417 4.570508189 4.261276253 4.272483396 4.290254949 4.524391198 4.358937038 4.823370697 4.605011129 4.350192502 4.227658304 4.276851456 4.483142894 4.314094479 4.53918902 4.664924285 4.679002048 4.152138843 4.362717012 4.70044696 4.294819723 4.268013607 4.29730056 4.569311052 4.282688043 4.304149961 4.540233857 3.978125463 4.112360743 4.32872294 4.324125157 4.128062632 4.119042891 4.596261541 4.165608906 4.400481278 4.28174612 4.862713716 4.345228433 4.591878337 4.412990324 4.522522487 4.33521362 4.358693155 4.296745073 4.432679788 4.31700049 4.330714569 4.436922163 4.435223895 4.620595793 4.578777899 4.393555171 4.585059966 4.452743756 4.4321268 4.202907407 4.513644747 4.304526526 4.468465885 4.646686653 4.42680567 4.37927932 4.907265664 4.119344288 4.724543017 4.361924746 4.275842717 4.44911699 4.24966425 4.108964537 4.593140705 4.451319279 4.281276962 4.141019312 4.565297616 4.708509693 5.121321992 4.697802032 4.284989455 4.287321075 4.30616777 4.113395415 4.251029927 4.480673553 4.724307576 4.301950391 4.262383161 4.12529641 4.202929034 4.21232733 4.278974312 4.267965681 4.303580459 4.552510385 4.363657314 4.27163218 4.642877753 4.703771355 4.517390792 +Tryptophan 4.006518145 4.421590182 4.438305654 4.542105055 4.217120084 4.558530841 4.594285494 4.602582155 3.755448638 4.083327977 4.467260181 4.284253921 4.452736695 4.446745751 4.406250496 4.456603341 4.20467154 4.175133053 4.6988231 4.216690457 3.910997629 4.066861191 3.853908267 4.695474358 4.764997907 3.844000704 4.420374814 4.698198386 4.521445049 4.366663903 4.385478917 4.392199746 4.211792156 4.095357552 3.94274881 3.756232105 4.121063743 4.156756006 4.138501463 4.011422868 4.253853088 4.0396714 4.3676362 3.998399116 4.374581498 4.112124927 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4.051276242 4.064649411 4.089873573 4.379006337 4.257290867 3.946490611 4.139446873 3.802748605 4.094913988 4.128372529 4.080243278 3.934470169 4.338898054 4.29544982 4.123837747 4.018987536 3.972859303 4.518104281 4.426399478 4.039166596 4.398027926 4.567846669 3.882498396 4.456261633 4.305525218 4.501831402 4.535017824 3.690047373 4.424362946 4.705606934 4.123640663 4.318823951 4.345941723 4.326056957 4.261045783 4.463031674 4.487175686 4.739448228 4.485993002 4.605754206 4.188100764 4.345645845 4.502777005 4.676812618 4.590849327 4.578742449 4.498112109 4.209994056 4.489593095 5.105139235 4.335035952 4.512776609 3.819530946 4.239369153 4.345227856 4.438637985 4.151023539 4.069495644 4.001636171 4.289563059 4.44463779 4.332423245 4.42209126 4.158625045 4.140618014 4.737429181 4.605328542 4.770893466 4.177843226 4.38072755 4.384436576 4.3036776 4.277542571 4.45586256 4.799206287 4.345462192 4.604132752 4.295548881 4.331294808 4.403530577 4.124398366 4.190615061 3.768626221 3.967950268 4.365055601 4.639460672 4.25929984 4.526081835 4.065621299 4.4578692 4.24011565 4.603380032 3.977609797 4.514553432 4.613591421 4.71347876 4.542861335 4.261765774 4.564014341 4.249556733 4.485123192 4.913916221 4.599588909 4.382972992 4.232318164 4.216276302 4.567372109 4.52031209 4.301255404 4.528325901 3.983551093 4.347386257 4.408110607 4.731154051 4.355978564 4.668527874 4.830977039 4.524930045 4.38520582 4.365996623 4.599009189 4.450875729 4.519916222 4.609242596 4.554090331 4.255125993 4.583035562 4.362465329 4.351628819 4.730888095 4.547088843 4.345854504 4.568109389 4.327210176 4.369962576 4.527475795 4.479201193 4.516097677 4.235344227 3.519476484 4.622131561 4.470330451 4.672129338 3.958931766 4.375629967 4.555918016 4.40903929 4.015765819 4.708088568 4.259459416 4.158079759 3.928620189 4.739685824 4.439139434 4.470200623 +Valerylglycine isomer 2 3.889078716 4.181765852 4.254694804 4.290660491 4.138196474 4.300929631 4.267335235 4.273554372 4.026459018 4.117726076 4.391506546 4.327061846 4.319591936 3.959436787 4.302327307 4.111199307 4.234801947 4.405743336 4.782640641 4.475097443 3.950485409 4.579432672 4.271695364 4.182347358 4.34619879 4.069431557 4.388545701 4.241584222 4.191744654 4.160850517 4.43226049 4.330382886 4.100121431 4.320047243 4.239744811 4.150606181 4.124659917 4.375400222 4.251030211 3.777775091 4.361487807 4.082842319 4.083917302 4.325269835 4.010354674 4.462516251 4.472209609 4.259480191 4.392390039 4.395272253 4.305664387 4.179207569 4.396834579 4.31087313 4.419271137 4.039056214 4.393125083 4.675851363 4.364602525 4.466913655 4.481694872 4.318407645 4.289313676 4.446749448 4.571755159 4.580876703 4.472186105 4.571326085 4.256571368 4.39667478 4.528005839 4.541201304 4.406940498 4.545197346 4.391907474 4.344684431 4.477778512 4.450207826 4.417370227 4.386250441 4.085408476 4.379901509 4.215423793 4.406536979 4.163083399 3.963043381 4.187628652 4.320252412 4.545904132 4.157495172 4.5392129 4.355912516 4.32104914 4.595052116 4.387708897 4.434185544 4.060156974 4.416837064 4.417398742 4.332046944 4.248920107 4.318558306 4.675950075 4.188599527 4.654017827 4.398818689 4.448725636 4.565013209 4.273248747 4.353604308 4.056089953 4.261860182 4.366973197 4.451823465 4.375387491 4.392784813 4.187746104 4.182184758 4.06300237 4.433683963 4.494079796 4.423765189 4.646938456 4.487248568 4.175523204 4.322262883 4.314792833 4.211783408 4.348925516 4.245849039 4.482311354 4.365509618 4.44930672 4.232880823 4.441521421 4.563517091 4.331946693 4.200062175 4.208486129 4.241824508 4.445903314 4.60948463 4.517829053 4.578649469 4.916165933 4.654804445 4.551715167 4.291265754 4.874321475 4.400847348 4.38994431 4.303778936 4.373744009 4.302854884 4.598405731 4.568087675 4.461992655 4.464836218 4.625734497 4.584892798 4.662890116 4.339637524 4.497000889 3.983841809 4.283440095 4.488303133 4.296996312 4.19346948 4.727898398 4.28073709 4.513542781 4.421895016 4.313514034 4.453121704 4.303450906 4.055802163 4.602680714 4.27076319 4.224132258 4.276186679 4.652756637 4.634338821 4.47194762 +Xanthosine 4.075879575 4.195761901 4.12449321 4.2502583 4.361708565 4.199196067 4.196265732 4.404987211 4.41064782 4.175794892 4.258855541 4.172714224 4.016015657 4.100203052 4.384366912 4.112921255 4.399534645 4.332193324 4.208322622 4.379464496 4.265560718 4.418307991 4.087210986 4.354190761 3.978396839 4.172345295 4.106312026 4.113942504 4.558528094 4.405650867 3.683591924 4.26118478 4.282118008 3.858642232 4.299616596 4.314749151 4.065692925 4.144560403 4.103564195 3.790628566 4.416095358 3.700313782 4.265516105 4.289286398 4.302147514 4.38354181 4.218737122 4.241238791 4.415874314 4.120532172 4.291457181 4.432756525 4.239834416 4.385267423 4.203494903 4.352140139 4.353667915 4.211041989 4.471329543 4.407096124 4.335026554 4.295258417 4.360194162 4.244628342 4.523107299 4.680727647 4.380119407 4.50434686 4.101784524 4.190726746 4.702793616 4.283539498 4.491848445 4.628062354 4.405671691 4.158371484 4.227722032 4.320367885 4.415241512 4.640270467 4.21985738 4.150109329 4.265318291 4.540761333 4.261018241 4.151723361 4.259370091 4.393426673 4.870015557 4.19378655 4.10780659 4.016284523 4.107217721 4.31688128 4.49131669 4.562464053 4.50079102 4.281917446 4.487327505 4.133987874 4.186924379 4.447610934 4.384756495 4.455984384 4.431190839 4.272439619 4.515910771 4.35224905 4.249140203 4.126305817 4.025207129 4.144468584 4.370255637 4.480739473 4.363577911 4.194958282 3.950238979 4.197796158 4.489707246 4.395211284 4.589147194 4.410919138 4.26922062 4.315277915 4.516084092 4.26149305 5.535146698 4.244361054 4.422768199 4.078743662 4.434466561 4.090579617 4.085780689 4.48828568 4.610716761 4.159093884 4.139057245 3.674563769 4.65106654 4.176384186 4.301494215 4.241053606 3.94529113 4.123354762 3.765637618 4.203290621 4.40791255 4.150929571 4.289863493 4.178743871 4.123566885 4.345336878 4.279958081 4.063705348 4.069319014 4.200426656 4.00966354 4.200744339 4.061326655 4.093155495 4.514761467 4.227698791 4.527880359 4.507718263 4.375752047 4.28503905 4.235141509 4.534792548 4.394130646 4.523847631 4.352227778 4.233160334 4.253659257 4.031631259 4.426082168 4.500371235 4.186340083 4.629825565 4.408696151 4.3878006 4.256140724 4.487781609 4.222953354 diff -r da272496b32d -r fa173e12e185 runit/sacurineTest/sampleMetadata.tsv --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/runit/sacurineTest/sampleMetadata.tsv Sat Aug 06 12:07:13 2016 -0400 @@ -0,0 +1,184 @@ + age bmi gender test. +HU_011 29 19.75 M no +HU_014 59 22.64 F no +HU_015 42 22.72 M no +HU_017 41 23.03 M no +HU_018 34 20.96 M no +HU_019 35 23.41 M no +HU_020 59 17.1 M no +HU_021 34 23.36 M no +HU_022 51 28.23 F no +HU_023 51 29.55 M no +HU_024 57 29.86 M no +HU_025 53 21.6 M no +HU_026 34 23.46 F no +HU_027 37 24.82 M no +HU_028 41 23.92 F no +HU_029 37 27.78 M no +HU_030 49 25.88 M no +HU_031 25 20.76 M no +HU_032 38 24.09 F no +HU_033 44 18.36 F no +HU_034 52 23.37 M no +HU_035 37 20.7 F no +HU_036 47 29.51 M no +HU_037 35 25.62 M no +HU_038 52 22.72 M no +HU_039 45 24.9 M no +HU_040 24 26.54 M no +HU_041 28 23.67 M no +HU_042 36 19.75 M no +HU_043 42 29.04 M no +HU_044 57 25.46 F no +HU_045 46 20.81 F no +HU_046 35 24.84 M no +HU_047 43 25 F no +HU_048 39 19.49 F no +HU_049 50 27.85 M no +HU_050 30 24.21 M no +HU_051 24 23.23 F no +HU_052 51 20.06 F no +HU_053 49 25.88 M no +HU_054 29 20.76 M no +HU_055 58 24.89 F no +HU_056 41 21.15 M no +HU_057 57 27.16 M no +HU_058 45 26.7 M no +HU_060 55 28.72 F no +HU_061 44 25.35 F no +HU_062 34 22.22 M no +HU_063 35 21.01 F no +HU_064 32 21.94 F no +HU_065 54 21.87 M no +HU_066 25 22.53 F no +HU_067 40 19.31 F no +HU_068 37 27.22 F no +HU_069 39 24.38 M no +HU_070 58 18.71 M no +HU_072 47 27.13 M no +HU_073 35 25.38 M no +HU_074 42 20.94 F no +HU_075 38 21.05 M no +HU_076 47 26.7 M no +HU_077 27 21.15 M no +HU_078 46 25.18 M no +HU_079 47 23.55 M no +HU_080 21 19.72 F no +HU_081 25 17.84 F no +HU_082 49 23.15 M no +HU_083 50 29.76 M no +HU_084 62 23.8 F no +HU_085 23 22.86 M no +HU_086 33 23.51 M no +HU_087 38 23.8 F no +HU_088 50 21.78 F no +HU_089 31 23.7 M no +HU_090 46 19.79 M no +HU_091 61 26.12 M no +HU_092 40 21.83 M no +HU_093 53 21.71 M no +HU_094 32 23.29 M no +HU_095 27 27.33 M no +HU_097 50 26.78 M no +HU_098 46 20.45 M no +HU_099 23 21.3 M no +HU_100 47 21.22 F no +HU_101 39 23.7 M no +HU_102 59 24.03 F no +HU_103 49 26.79 M no +HU_105 47 22.96 M no +HU_106 42 27.34 M no +HU_107 46 24.22 M no +HU_108 25 23.81 M no +HU_109 32 22.68 M no +HU_110 50 20.9 F no +HU_112 55 25.36 M no +HU_113 44 23.05 M no +HU_114 58 29.38 M no +HU_115 46 27.24 F no +HU_116 28 20.96 F no +HU_117 24 22.86 M no +HU_118 30 21.64 F no +HU_119 50 24.44 F yes +HU_120 32 23.88 F yes +HU_121 26 20.57 M yes +HU_122 48 23.03 M yes +HU_123 49 24.39 M yes +HU_124 34 22.22 M yes +HU_125 58 25.47 M yes +HU_126 45 24.7 M yes +HU_127 45 25.62 M yes +HU_129 47 29.32 M yes +HU_130 33 26.06 M yes +HU_131 42 23.12 M yes +HU_132 38 26.67 F yes +HU_133 53 25.43 M yes +HU_134 48 22.89 M yes +HU_135 31 24.93 M yes +HU_136 52 20.81 F yes +HU_137 28 22.22 M yes +HU_138 42 21.88 M yes +HU_139 47 23.03 M yes +HU_140 49 26.59 M yes +HU_142 25 20.98 M yes +HU_143 52 23.15 F yes +HU_144 38 29.54 M yes +HU_145 27 29.09 M yes +HU_146 42 24.21 M yes +HU_147 60 31.74 M yes +HU_148 55 30.48 F yes +HU_149 35 19.49 F yes +HU_150 49 27.24 F yes +HU_152 26 17.58 F yes +HU_154 35 27.71 F yes +HU_155 48 20.45 F yes +HU_156 36 16.85 F yes +HU_157 43 21.95 F yes +HU_158 50 25.48 F yes +HU_159 37 21.72 F yes +HU_160 31 24.17 F yes +HU_162 50 29.03 F yes +HU_163 49 23.15 F yes +HU_164 45 25.63 F yes +HU_166 40 19.72 F yes +HU_167 55 20.57 F yes +HU_168 37 20.76 F yes +HU_169 53 19.14 F yes +HU_170 50 24.61 F yes +HU_171 29 21.37 F yes +HU_172 55 21.36 F yes +HU_173 55 20.28 F yes +HU_174 42 31.64 F yes +HU_175 35 21.26 F yes +HU_177 59 28.58 F yes +HU_179 33 26.57 F yes +HU_180 53 23.74 F yes +HU_181 49 22.46 F yes +HU_182 43 23.74 F yes +HU_183 46 19.13 F yes +HU_184 37 25.33 F yes +HU_185 42 21.09 F yes +HU_186 44 22.1 F yes +HU_187 21 19.95 F yes +HU_188 22 24.22 F yes +HU_189 39 19.43 F yes +HU_190 28 25.93 M yes +HU_191 36 26.12 M yes +HU_192 31 24.22 M yes +HU_193 35 21.78 F yes +HU_194 40 28.04 F yes +HU_195 26 18.42 F yes +HU_196 27 21.1 F yes +HU_197 26 20.72 M yes +HU_198 35 22.98 M yes +HU_199 33 21.04 M yes +HU_200 46 23.89 M yes +HU_201 34 20.24 M yes +HU_202 42 28.06 M yes +HU_203 25 19.95 F yes +HU_204 31 29.06 M yes +HU_205 33 28.37 M yes +HU_206 45 22.15 F yes +HU_207 33 19.47 F yes +HU_208 27 18.61 F yes +HU_209 17.5 21.48 F yes diff -r da272496b32d -r fa173e12e185 runit/sacurineTest/variableMetadata.tsv --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/runit/sacurineTest/variableMetadata.tsv Sat Aug 06 12:07:13 2016 -0400 @@ -0,0 +1,110 @@ + msiLevel hmdb chemicalClass +(2-methoxyethoxy)propanoic acid isomer 2 Organi +(gamma)Glu-Leu/Ile 2 AA-pep +1-Methyluric acid 1 HMDB03099 AroHeP:Xenobi +1-Methylxanthine 1 HMDB10738 AroHeP +1,3-Dimethyluric acid 1 HMDB01857 AroHeP +1,7-Dimethyluric acid 1 HMDB11103 AroHeP +2-acetamido-4-methylphenyl acetate 2 AroHoM +2-Aminoadipic acid 1 HMDB00510 AA-pep +2-Hydroxybenzyl alcohol 1 HMDB59709 AroHoM +2-Isopropylmalic acid 1 HMDB00402 Organi +2-Methylhippuric acid 1 HMDB11723 AA-pep:AcyGly +2,2-Dimethylglutaric acid 1 Lipids +3-Hydroxybenzyl alcohol 1 HMDB59712 AroHoM +3-Hydroxyphenylacetic acid 1 HMDB00440 AroHoM +3-Indole carboxylic acid glucuronide 2 HMDB13189 Carboh +3-Methyl-2-oxovaleric acid 1 HMDB00491 Lipids +3-Methylcrotonylglycine 1 HMDB00459 AA-pep:AcyGly +3,3-Dimethylglutaric acid 1 HMDB02441 Lipids +3,4-Dihydroxybenzeneacetic acid 1 HMDB01336 AroHoM +3,5-dihydroxybenzoic acid/3,4-dihydroxybenzoic acid 2 AroHoM +3,7-Dimethyluric acid 1 HMDB01982 AroHeP +4-Acetamidobutanoic acid isomer 2 2 Lipids +4-Acetamidobutanoic acid isomer 3 2 Lipids +4-Hydroxybenzoic acid 1 HMDB00500 AroHoM +4-Methylhippuric acid/3-Methylhippuric acid 1 AA-pep:AcyGly +5-Hydroxyindoleacetic acid 1 HMDB00763 AroHeP +5-Sulfosalicylic acid 1 HMDB11725 AroHoM +6-(2-hydroxyethoxy)-6-oxohexanoic acid 2 Organi +6-(carboxymethoxy)-hexanoic acid 2 Organi +9-Methylxanthine 2 HMDB59716 AroHeP +Acetaminophen glucuronide 1 HMDB10316 Carboh +Acetylphenylalanine 1 HMDB00512 AA-pep +alpha-N-Phenylacetyl-glutamine 1 HMDB06344 AA-pep +Aminosalicyluric acid 2 AA-pep:AcyGly +Asp-Leu/Ile isomer 1 2 AA-pep +Asp-Leu/Ile isomer 2 2 AA-pep +Aspartic acid 1 HMDB00191 AA-pep +Azelaic acid 1 HMDB00784 Organi +Benzoic acid isomer 2 AroHoM +Chenodeoxycholic acid isomer 2 Lipids:Steroi +Cinnamoylglycine 1 HMDB11621 AA-pep:AcyGly +Citric acid 1 HMDB00094 Organi +Dehydroepiandrosterone 3-glucuronide 1 HMDB10348 Lipids:Steroi +Dehydroepiandrosterone sulfate 1 HMDB01032 Lipids:Steroi +Deoxyhexose 1 HMDB00849 Carboh +Dimethylguanosine 2 HMDB04824 Nucleo +FMNH2 2 HMDB01142 AroHeP +Fumaric acid 1 HMDB00134 Lipids +Gentisic acid 1 HMDB00152 AroHoM +Glu-Val 2 HMDB59717 AA-pep +Gluconic acid and/or isomers 2 Carboh +Glucuronic acid and/or isomers 2 Carboh +Glyceric acid 1 HMDB00139 Carboh +Glycocholic acid isomer 2 2 Lipids:Steroi +Glycocholic acid isomer 3 2 Lipids:Steroi +Heptylmalonic acid 2 HMDB59719 Lipids +Hexanoylglycine 1 HMDB00701 AA-pep:AcyGly +Hippuric acid 1 HMDB00714 AA-pep:AcyGly +Hydroxybenzyl alcohol isomer 2 AroHeM +Hydroxyphenyllactic acid 1 HMDB00755 AroHoM +Hydroxysuberic acid isomer 1 2 Organi +Hydroxysuberic acid isomer 2 2 Organi +Isovalerylalanine isomer 2 AA-pep +Ketoleucine 1 HMDB00695 Lipids +Kynurenic acid 1 HMDB00715 AA-pep +Malic acid 1 HMDB00156 Organi +Methoxysalicylic acid isomer 2 AroHoM +Methyl (hydroxymethyl)pyrrolidine-carboxylate/Methyl (hydroxy)piperidine-carboxylate 2 AA-pep +Methylinosine 2 Nucleo +Mevalonic acid isomer 1 2 Organi +Monoethyl phthalate 2 HMDB02120 AroHoM:Xenobi +N-Acetyl-aspartic acid 1 HMDB00812 AA-pep +N-Acetylisoleucine 1 AA-pep +N-Acetylleucine 1 HMDB11756 AA-pep +N-Acetyltryptophan 1 HMDB13713 AA-pep +N-Acetyltryptophan isomer 3 2 AA-pep +N2-Acetylaminoadipic acid 2 AA-pep +N4-Acetylcytidine 1 HMDB05923 Nucleo +Nicotinuric acid isomer 2 AA-pep +Ortho-Hydroxyphenylacetic acid 1 HMDB00669 AroHoM +Oxoglutaric acid 2 HMDB00208 Organi +p-Anisic acid 1 HMDB01101 AroHoM +p-Hydroxyhippuric acid 2 HMDB13678 AA-pep:AcyGly +p-Hydroxymandelic acid 1 HMDB00822 AroHoM +p-Hydroxyphenylacetic acid 1 HMDB00020 AroHoM +Pantothenic acid 1 HMDB00210 AliAcy +Pentose 2 Carboh +Phe-Tyr-Asp (and isomers) 2 AA-pep +Porphobilinogen 1 HMDB00245 Organi +Pyridoxic acid isomer 1 2 AroHeM +Pyridylacetylglycine 2 HMDB59723 AA-pep:AcyGly:Xenobi +Pyrocatechol sulfate 2 HMDB59724 AroHoM +Pyroglutamic acid 1 HMDB00267 AliHeM +Pyrroledicarboxylic acid 2 AroHeM +Pyruvic acid 1 HMDB00243 Organi +Quinic acid 1 HMDB03072 AliHoM +Salicylic acid 1 HMDB01895 AroHoM:Xenobi +Sebacic acid 1 HMDB00792 Organi +Suberic acid 1 HMDB00893 Organi +Sulfosalicylic acid isomer 2 AroHoM +Taurine 1 HMDB00251 Organi +Testosterone glucuronide 2 HMDB03193 Lipids:Steroi +Tetrahydrohippuric acid 2 AA-pep:AcyGly +Threo-3-Phenylserine 1 HMDB02184 AA-pep +Threonic acid/Erythronic acid 2 Carboh +Tryptophan 1 HMDB00929 AA-pep +Valerylglycine isomer 1 2 AA-pep:AcyGly +Valerylglycine isomer 2 2 AA-pep:AcyGly +Xanthosine 1 HMDB00299 Nucleo diff -r da272496b32d -r fa173e12e185 tests/.gitignore --- a/tests/.gitignore Sat Jul 30 12:31:20 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,1 +0,0 @@ -output diff -r da272496b32d -r fa173e12e185 tests/example1/dataMatrix.tsv --- a/tests/example1/dataMatrix.tsv Sat Jul 30 12:31:20 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,2342 +0,0 @@ -name S001 S002 S003 S004 S005 S006 S007 S008 S009 S010 S011 S012 S013 S014 S015 S016 S017 S018 S019 S020 S021 S022 S023 S024 -V0001 149016.6975 166376.1748 231359.5536 131180.4035 157356.0107 234595.8437 138949.7012 173387.7381 240396.1464 30950.1872 149745.5025 219245.3009 143467.2548 146547.4 191495.1027 149399.4826 155811.1486 187860.3972 164202.4728 160449.2687 171458.6829 135766.8251 124167.4117 177989.3526 -V0002 76306.42008 129992.9001 169529.8485 76713.79852 91315.26708 170462.9971 64058.06586 112510.8754 181730.0208 13448.62701 101697.661 148467.5638 68099.0772 118071.1023 107520.1582 77782.40728 97572.96079 92242.37776 87435.19015 81002.49047 86814.64371 62645.87275 69123.17919 87521.36713 -V0003 4247.482924 13306.35169 12344.57655 12187.69637 8924.106124 11815.96298 7004.520225 12128.00587 12687.51593 6537.414091 13395.54595 11962.36556 10168.72601 11363.70506 6038.491768 10508.07115 13862.21802 6668.296282 15699.45479 7342.673968 10561.39994 6239.571675 12024.49912 9651.587228 -V0004 3549.854475 5968.904265 7549.534095 4712.299888 4740.25031 7164.813787 3411.938131 5602.105725 3510.465053 332.8529258 4159.327752 5160.308794 2588.466023 1406.674955 2443.922262 2464.677977 4265.314958 5301.464369 5029.508312 4429.959944 5019.523802 2508.473283 1854.304343 5384.767876 -V0005 24877.48772 24607.35704 28562.59857 22758.96717 22208.84635 28161.87714 21060.39673 23838.05965 26515.11331 21450.42844 19007.64131 18521.02416 19601.51586 23592.08038 19885.74469 19330.22017 21585.21389 19308.73814 18507.57824 17332.64808 16469.81626 18684.34881 20094.00511 16032.82647 -V0006 42020.62386 31896.66346 37353.1933 37844.98336 32766.60978 43601.88411 37246.4259 18889.13854 32107.03972 48783.24822 26717.9335 33268.57077 27197.11796 28981.29455 37636.15312 28781.29583 35720.87027 22689.12409 67689.26234 36483.2224 28671.99559 31840.41338 29023.74975 7335.722729 -V0007 4314.337977 6446.218574 4197.538078 5562.286656 5445.910545 3147.759379 5252.209243 3480.270292 5380.585306 2197.477559 2257.508789 3932.19228 2642.170789 6836.646596 5640.083962 5319.015045 4195.237644 5566.177171 3322.108243 4781.889111 7218.214462 2316.958514 6833.739817 6864.451641 -V0008 2689.577415 2778.180363 4322.832982 3020.835309 3184.538202 2433.460828 3882.855014 2307.833634 5098.051558 1368.461874 2540.475446 1925.843691 2878.821567 2249.831063 3107.841527 2690.585016 1615.1775 3304.854864 3256.210795 2488.370115 2022.346269 2638.675598 2075.010692 2989.332597 -V0009 4502.885353 3707.538757 7472.014875 4802.944043 2429.239907 9444.153834 4090.028017 4203.819713 8516.587807 143.9936867 3517.194844 5519.178557 4564.665193 3260.840808 2993.365624 3714.750374 3552.196217 1274.735663 4381.111432 3674.75384 2759.449124 3431.597315 3570.420068 2200.583341 -V0010 6091.55855 6983.502666 5106.630514 6014.011777 5395.47437 4673.757889 5370.854432 6464.404738 5843.54851 3579.665887 5653.894298 4128.413022 2836.164803 5276.010361 4778.832821 4245.713638 6103.538387 4353.689451 5428.640642 4574.213661 4732.901173 4237.71133 4777.406863 3723.853062 -V0011 28092.04855 26357.11371 19887.79407 24157.79859 25282.86682 16730.99887 19916.02423 22618.89191 16452.49557 22406.48352 23038.18391 17502.31384 21033.05288 20384.62371 21636.43741 17581.68488 21036.6576 21406.62858 19846.96686 20784.42071 19257.70123 19742.52369 22192.04336 19880.43494 -V0012 92859.88099 99387.77987 99255.22011 144222.4394 117659.1446 87345.65521 85184.73407 85145.70482 88208.3312 67355.72051 83411.39466 81905.122 94019.61554 84340.41312 84578.95528 83578.35217 87786.12344 81224.70307 129599.2562 84052.511 71256.7303 70801.72082 82209.58664 76119.11735 -V0013 12124.0493 9966.786393 9746.939755 9886.86014 10983.25659 8067.960887 10940.14122 8112.799267 6754.578992 11807.14506 10700.93986 9759.057974 10326.81239 10133.62832 10375.33568 8524.820972 9820.737507 10848.39269 9891.607326 8543.757695 9701.377561 6549.169142 7712.549986 9752.025445 -V0014 3922.138837 7977.492578 6827.160748 6847.335544 6923.511118 4143.365585 6075.176399 6429.236578 4260.278699 10629.91583 2495.009889 5244.115298 6199.637285 5945.102592 4360.956299 2432.710797 2986.178502 5382.665675 8077.598785 5309.960524 4721.141706 4585.920044 4179.841693 4175.945516 -V0015 196081.0419 173595.5614 170159.7937 198201.5313 182675.7666 184874.5074 185515.7393 153076.2824 168075.6347 276037.671 156395.8439 188467.0133 74330.96495 164939.0039 198753.7287 180350.2048 165686.0177 150765.1353 183063.1064 165728.1064 161613.8193 180454.1377 149858.0671 155974.7285 -V0016 4657.809226 6525.06756 2061.840572 2587.239121 4989.892325 5310.178357 6204.454125 4371.938008 4938.066975 2747.595973 4596.878749 5080.726779 5745.242561 4750.310229 5081.849138 5132.531987 5056.988359 4220.20838 3789.237013 3379.792342 4521.587901 4370.901174 3506.083752 3392.215563 -V0017 8656.147128 7795.669779 3810.760535 9618.727962 4548.377647 2770.269691 2057.130708 5051.345593 3728.449661 1965.972132 4889.206186 2660.960902 7191.397861 9682.74981 2462.763994 6221.236013 4943.919065 5794.080193 2582.065973 5277.297968 2647.87608 6680.700888 4146.575007 2479.154563 -V0018 7828.212709 10554.56321 7146.668745 14132.42593 6882.538732 7165.769838 4875.920038 9275.740356 7327.925591 8680.644289 9328.463168 3065.240747 12123.60098 11067.03795 9730.844463 6191.319263 11539.25388 3212.345215 11887.35509 11837.61961 4846.077177 11486.3246 9860.723625 4003.041259 -V0019 4646.353899 3655.840284 4700.132729 4856.926916 3334.290572 3053.92379 5273.549942 2936.585606 2549.927264 3676.234413 3014.186355 2004.37375 5251.676422 3626.86114 4552.7077 5882.644484 4630.344514 4775.978058 3859.898882 5497.128391 4243.693968 3557.459092 3128.216093 6635.14605 -V0020 7134.007162 9118.223689 3251.002587 4886.000704 5252.354024 3504.202478 4722.977854 3453.690731 2758.843226 4596.753829 4812.988508 3127.437108 4843.460436 1809.111068 8330.690906 5690.991864 9525.994269 8102.000851 3259.360934 4628.790713 9742.837274 5549.108274 5159.051613 3123.011208 -V0021 2831.35288 3605.647193 4909.652551 4539.930794 1608.906631 6796.053982 2369.416759 4101.532002 7623.441111 1794.141869 3866.68362 9507.207831 3898.911772 8493.97018 4544.638623 4867.596314 5665.613294 2240.931269 1404.718333 3265.773394 2160.161412 3270.590998 3511.926806 3641.093065 -V0022 4319.884913 11053.9744 10530.8634 11845.50089 9234.092066 6304.170356 6764.898404 10516.86003 10217.20036 3650.583764 5854.769211 4264.169243 9121.855435 9095.960952 7918.473929 12322.92333 8197.42659 4807.209742 2796.285225 6587.738516 7623.198259 8191.349759 6261.358186 7097.300381 -V0023 27816.22401 9069.341447 22156.38338 28539.54625 28804.04283 25881.01803 25766.36648 30235.39431 21121.20374 16889.80403 25271.44037 16851.53383 20034.35021 21732.74948 20661.72001 21928.69872 26810.9043 22002.17221 22931.36665 20042.50125 23314.09747 19866.97088 19192.47916 14099.53589 -V0024 84093.16566 82300.42906 3767.248829 140794.8438 105305.4467 6704.372553 63558.80944 78945.68999 3280.81537 100699.9064 53785.89841 2087.688971 145212.2909 97793.46848 19071.27066 89757.2318 87883.12926 18912.87535 75962.09856 68608.47109 19368.656 119048.93 87415.05742 18799.30866 -V0025 21853.91195 23854.87457 1956.477427 30021.28716 27450.65914 1828.722655 15116.05802 16153.11066 2334.820172 16048.93358 14571.66505 1428.728334 36955.91703 20871.99288 4243.512808 17870.88687 14229.62331 4346.879115 24504.11105 11365.80012 3691.660311 23943.9199 17233.86485 1907.283523 -V0026 58786.53794 15526.1252 6420.215311 23690.56394 13356.2021 5377.002742 30791.75714 18035.36357 3217.958076 8687.439263 14678.48298 2624.598742 8879.378322 13391.81018 3862.763489 42466.80401 11002.4685 3564.666059 6142.92088 10387.52382 3241.33867 4979.480446 7627.289825 1793.429569 -V0027 3984.396735 4916.63489 361.31539 7867.71903 5857.351564 488.8793453 3781.591131 4004.52631 476.9094874 4844.411176 2334.732359 237.5403579 2958.386954 4973.34639 1201.236047 4980.834675 3197.803554 1538.578525 4029.660191 3587.407687 1386.540791 3189.733983 4289.649788 1276.642297 -V0028 3067.719103 6612.053506 6276.897831 6685.62892 3131.785118 3334.791556 5680.54993 3922.469945 5154.825173 2796.645953 4918.45223 3926.926878 7767.031058 4921.82374 4510.755362 5901.320299 7315.110268 5097.126324 4742.70418 2075.26204 2732.706927 3896.695673 4888.745009 2807.618988 -V0029 4903.132959 4478.93964 6791.301591 2685.443628 4754.355645 7141.403893 4237.026662 5335.542065 3672.068806 1995.507142 4153.189177 4237.907029 4166.287336 2775.69411 6571.362129 4656.505306 4855.937703 3294.542178 1653.028734 4047.298633 3993.941631 4652.073925 3942.59228 6724.566507 -V0030 31149.10967 12479.33452 1855.735498 43008.2753 17528.19066 2864.207804 38868.54567 10043.17063 2648.198487 57139.3956 5922.225857 1837.120932 10716.88779 20919.51737 9181.51094 36605.44811 18067.34255 7742.755121 29277.61619 16895.2649 7048.658184 21507.77055 12055.08187 4303.812223 -V0031 88538.22884 2002.794847 98381.18133 82855.30215 80709.95003 97990.71391 79103.4823 91020.27929 93258.81413 71400.8837 79900.81351 84163.82558 78459.55936 79367.91634 85208.44043 66701.25221 76890.08666 75036.69101 70971.06801 77008.98596 70669.75275 73536.64744 73558.57224 73316.80381 -V0032 7331.700294 9734.499629 11985.60454 9978.324404 8527.142605 11366.88628 7987.743492 7700.668733 7663.167091 9108.241151 9656.036796 7300.984518 9785.847743 8504.518603 8202.093074 5167.499684 7900.189339 5323.680304 4097.084211 6111.016827 7637.020147 4420.152769 8980.19521 8781.714064 -V0033 9140.361977 4071.570236 11749.603 9264.563176 9170.353523 9791.122304 8996.020002 10052.77297 10469.3701 8904.829401 7736.5725 7267.020193 5841.590515 9039.221751 6564.3838 5631.24804 5544.482829 7109.961624 5872.164439 7756.754119 5667.217488 7646.943426 9563.662968 5691.18615 -V0034 126714.1814 130635.2128 110510.3405 119782.9239 119574.1545 104485.3598 107997.2102 119096.9195 109425.6891 101513.3603 116092.4939 101219.8423 40198.35553 107266.1059 117646.138 96387.00759 115270.5999 117020.4752 97457.30805 112054.527 108912.5845 98241.27888 38717.85799 111976.9561 -V0035 48933.03436 48835.97895 2493.170684 85825.62711 64288.20208 2031.568362 37402.04925 47189.24611 3555.93373 56856.58706 29976.3425 1709.226665 78174.75539 51532.13542 7049.77455 54322.76387 46824.81778 8459.443723 42352.53805 36532.03213 9137.723946 70101.79301 52960.34493 8581.780202 -V0036 15003.37073 14441.36401 1330.901823 18510.17759 16889.67421 1043.858324 9872.831461 12973.65608 1577.62453 11707.24686 8646.871272 948.5720488 22540.18373 13309.41357 3000.442233 9975.468254 7524.092446 3611.448279 13932.24935 7210.652624 1717.907574 14620.86933 11259.28816 4331.058672 -V0037 6773.028772 7308.085719 5205.999692 6615.778464 6854.725658 4643.545764 5600.314942 1768.475862 6394.46461 3102.502986 7279.167136 5405.483838 5896.030343 6183.826922 5817.878827 5406.763718 6780.944249 6873.554234 5397.943342 6401.158148 4324.480776 3474.487076 6170.536128 5592.868902 -V0038 43166.69906 34447.7628 39449.2933 39428.50165 36488.30137 41223.94372 47271.60941 30303.96984 37935.81157 24325.8381 29823.54066 34591.50623 41643.34689 31774.45022 30612.14157 36546.66264 37495.32472 37362.10333 39212.59245 35902.13965 34651.35344 30815.74135 36046.72634 24737.41557 -V0039 15030.46229 8610.249865 6787.929751 12340.24393 11495.83066 5232.84133 13132.31791 7216.331072 4594.010236 3472.320153 3687.70334 1202.549982 6784.038548 19448.67081 12226.7304 10081.28253 16239.27707 13130.80777 7985.698825 13634.475 16169.4359 8426.666512 7984.682399 14980.75142 -V0040 525.2849907 2071.544468 3292.943016 1732.123119 4389.113622 1363.852694 1106.527108 3885.517251 5295.345006 903.0208858 3359.069538 2870.571758 5305.634558 2752.149509 2746.002393 815.318045 4314.615957 7229.924149 1266.458594 3336.726729 6916.490792 3191.551161 5290.395241 3751.70235 -V0041 79995.05881 101530.9643 74352.81928 99583.26545 86169.22207 111948.8636 98144.74161 91443.69574 106804.1035 64094.49592 81030.90498 101256.4878 105143.8928 181618.574 111801.3769 76296.47232 100649.314 111382.3465 136039.8717 102019.4209 115670.0108 98321.39761 110661.7734 101594.8556 -V0042 3331.500604 3106.600422 32709.77016 6038.156567 21675.06664 26455.20673 17834.54902 2899.945087 30636.64265 1295.697652 16710.33109 24873.09711 2950.495681 4177.486197 22628.96244 21698.13396 1416.797689 1221.072262 3072.591694 19378.26436 23518.03854 17387.89073 17704.19927 1722.275307 -V0043 26873.24622 19479.66197 22196.87972 20987.84602 13719.028 14983.06297 20101.12537 25056.6394 21382.44885 4538.219799 20307.71104 9551.887842 22401.81542 18294.75376 14660.3534 9817.844968 20172.45753 5717.486906 16964.25597 18949.88215 2363.454057 20075.56056 11289.99854 2730.428865 -V0044 7496.155285 7100.70948 5663.62088 7391.586853 4323.624831 5167.945255 4790.102709 3578.599855 4012.177848 4107.573435 4322.043586 2917.543613 6994.412771 7169.099294 6615.8908 6662.06629 5922.473151 7992.343555 6503.548619 7333.890447 7257.827596 6211.697926 5237.861018 5592.509487 -V0045 8718.306532 16110.72678 6213.626945 11782.73142 8828.814307 5938.19454 11556.37251 8117.928177 6570.664722 468.9279228 6627.680994 3580.428591 11894.43035 6750.086984 20366.99391 16760.41471 18397.2592 7329.97259 6111.579354 14036.91641 7220.016313 11331.3686 7963.30206 17871.68939 -V0046 7584.847741 8042.877555 6981.333869 6715.477809 8343.982858 7403.464744 7105.484315 6663.228348 6724.777505 7207.179428 6466.275117 8475.28273 5514.753127 6909.21947 7665.74485 6339.760081 7380.63459 8396.087231 6528.923797 6461.063271 6480.416644 6002.992412 6247.083678 7349.824228 -V0047 5379.673256 2856.205448 6583.629326 9321.816273 6960.884387 6038.697239 5535.030054 4947.435931 6902.314118 624.6411897 5032.762441 5712.306919 8095.788491 7674.055989 5102.607266 5200.263918 6874.482266 5022.92231 5124.599415 4238.099895 5697.167245 3957.374741 4838.331277 5618.261852 -V0048 27075.64227 19716.39648 6750.706811 27728.89996 6370.922134 19696.10887 22625.75311 10691.45386 8304.587253 24223.40925 18409.60783 2499.160715 23323.79402 20466.93129 25293.25489 22147.51145 10117.76936 8893.924819 33979.63421 10487.6578 8334.906886 37367.091 5772.672519 8655.366579 -V0049 7256.793983 8094.481335 6816.757656 6474.018032 5729.302556 8492.775523 7097.824636 6465.256988 7194.281097 6903.13356 6097.876761 4782.582622 6641.559814 6040.50881 8133.986301 5629.696017 6618.248648 5962.263378 6906.089306 5970.015787 4687.067813 7392.153718 4788.751379 5782.577464 -V0050 4216.590323 5415.723987 4711.910937 6757.34244 4016.790918 5045.621132 5510.235822 3419.061412 4708.723793 1571.181641 4580.196014 3120.56937 5347.978524 3300.302566 3613.706342 3223.37173 1941.712979 3410.488379 5649.753788 4579.519404 3056.514344 4983.810249 5117.264162 3376.043018 -V0051 3830.061201 386.9212241 3702.585901 3487.077026 3360.80279 3497.619487 3049.770349 3298.478028 3940.85995 453.2848476 3143.754466 3206.447233 1697.647327 1193.220637 2293.806354 2073.934065 1860.702355 1267.815828 4553.367824 4359.073043 2658.16128 4335.07836 3234.081116 2755.32959 -V0052 4464.215831 2488.69582 2379.869501 923.1907467 2588.640046 2954.106193 3024.651621 2566.986419 4440.902837 3540.5331 2499.066325 2529.946584 3291.967015 4670.682915 7065.601964 4400.558361 4706.646944 3594.715219 3885.697347 4076.287245 5162.149481 3242.93651 3991.320787 3820.894802 -V0053 16964.4955 11538.2902 8460.659863 10807.24993 5600.843576 5764.631423 11958.96266 8709.676634 11227.40319 146.1540352 4642.397021 3698.248918 9140.985048 53226.23057 5982.319604 11683.54308 11334.71684 3974.122405 11400.38581 13138.38702 5464.716759 12983.00608 11920.14201 4803.73459 -V0054 2424.437069 617889.7343 767206.0805 2830.995412 5834.904226 26691.83073 3974.750857 592079.3001 760389.7334 15950.80198 2308.914272 723531.8928 545397.2317 3971.746171 5318.197862 3238.633467 8185.764613 12522.02005 6064.057398 4397.214115 50010.20811 2817.842399 28438.11694 3202.244524 -V0055 793050.1747 860743.5611 1168913.532 682258.8947 845792.5058 1153577.242 717014.7176 877608.2437 1179046.47 166780.9078 781855.679 1092681.667 738768.0229 775191.2509 936394.4014 763249.7285 818206.8163 913214.5453 852453.7312 829499.2374 876647.7333 719415.6232 694725.2368 891053.6381 -V0056 495202.2221 740295.0511 974161.8747 410560.8488 556489.3656 905564.8155 399322.3164 644482.1615 1007807.757 2042.176817 580108.7771 820470.4567 438744.2164 725982.3291 626482.1081 81110.2553 544293.3661 539962.8116 511109.2772 513520.4812 214109.0334 162033.8944 450594.8238 546200.5235 -V0057 14109.77868 12798.64592 11461.91404 14549.4444 11116.67796 9144.642039 12919.29726 9590.492882 11589.14242 4694.131247 12653.58392 9674.154715 15589.68444 17444.26658 9746.893578 7058.219714 15074.46393 10466.19312 13579.67457 11121.76632 6436.149137 13503.66087 8723.918734 7803.924625 -V0058 310384.2121 199789.2864 83892.96799 342824.029 179012.0185 90628.04375 238856.7161 165732.6448 66088.02837 260766.3176 166878.8596 64777.69166 309902.7732 238997.4441 137448.2997 255814.9065 184421.9231 91065.0613 222509.3707 170435.0071 101832.9518 255440.9809 161500.2669 81925.98699 -V0059 45452.31615 49758.76579 65210.87177 37833.40989 38059.33199 64961.96191 35966.68063 47668.62668 69848.42417 4695.962314 40543.45568 62868.07051 39650.76748 41532.34365 52913.8411 28058.78994 43817.67278 48269.45766 44666.7888 31793.66618 32954.81614 31255.07072 37575.40035 47306.17532 -V0060 18279.43512 13419.62753 4429.870828 21603.11714 11897.06892 3951.075342 14369.3088 10757.7137 4239.999768 18015.35436 9499.695943 3284.715397 17235.71686 13659.68238 7345.153748 14641.25905 12933.06699 5436.364492 16418.35791 13384.97622 6419.171276 17630.92274 9536.046509 5083.476598 -V0061 5088.406561 10533.30447 12471.73045 4356.677171 4683.336314 10970.3536 6600.211777 7785.736602 10985.69444 427.8199991 6254.847065 2184.149503 5137.401608 6562.642258 9685.011315 3509.763777 8436.714367 9431.874079 8283.191543 7206.771097 8223.938921 3834.779962 3283.54533 3342.428168 -V0062 98366.1139 81135.66057 45262.58253 90151.64042 57772.04033 46730.55313 92996.38963 66834.98701 46665.3979 38189.01735 67326.00646 46919.173 88804.89767 70669.32002 39076.46587 88861.5133 68542.38816 38768.12942 83066.17908 56333.33298 41354.14165 80896.31129 56072.49641 35726.61291 -V0063 5820.651966 11117.88128 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2507.770396 3132.871117 1536.299706 12039.07563 3487.573324 3998.455035 2478.68349 4017.52478 3417.409093 4965.212926 2797.823158 3792.712011 5762.133183 7519.852476 3552.249874 -V1903 4921.167919 2898.545138 12986.84863 4758.79433 2673.391737 11272.99656 2843.597957 2787.441564 8812.240492 1587.508886 2806.986534 7671.887732 2246.497323 5290.528107 1877.090589 7071.708955 3773.194388 3966.836899 3425.938377 3880.469852 2521.43672 2344.279221 2814.016967 1764.914825 -V1904 3896.410312 3302.599772 3643.543957 2518.029027 3105.804811 3787.130199 6375.967384 4270.530181 3860.128245 2457.825689 3516.424261 2033.883321 4712.146442 4901.77689 1506.18733 6334.189458 1940.617013 3006.615653 6512.912428 3182.304836 4989.616731 3985.818542 2961.812521 3600.189543 -V1905 3262.020852 8285.509855 8969.615943 195869.4675 104458.2456 12948.17818 106555.0121 75754.24857 10272.54101 27529.23771 17927.97137 5292.204559 47801.94235 111919.6925 49353.75645 190657.6367 74207.48336 33644.75969 142560.1431 102138.2425 17062.48186 86395.74535 17138.87344 16910.92026 -V1906 2205.538187 3638.079138 1861.658742 5920.743371 4541.365774 5584.10156 5687.802095 5841.530332 6347.481548 4443.086266 5331.686806 3597.508897 3597.853044 2359.787363 4297.353163 5823.150457 4528.321108 5561.043541 4535.845617 4149.277423 3038.486889 4005.139995 2916.308903 4207.587222 -V1907 57179.50847 43208.15982 34368.28746 58244.48804 38664.18357 48498.72445 51676.0648 40969.09136 36923.30206 39874.84924 41437.46025 29389.82484 22082.71407 30385.15665 48127.71622 46970.5648 41916.19788 33392.0017 41734.49001 30104.36417 27317.0798 43411.60183 26805.00109 17501.61127 -V1908 2760.979271 2583.297036 4471.210213 72629.19322 38851.5272 5613.086351 38477.55038 30910.54136 4370.623689 33174.97788 14560.1491 2312.010167 14916.16203 39827.42467 15468.09057 69453.80087 26697.55646 10635.28198 32646.1397 36752.85544 11607.82415 31687.17409 7105.526099 6741.234759 -V1909 611.9317927 7152.732695 8264.657405 7907.483956 5174.440747 9887.622338 4966.275949 6752.4746 10320.91016 2508.206544 4914.922141 6315.28871 4474.988419 3555.233341 2034.036001 4218.563529 5433.682304 3276.713643 4516.917914 6472.723056 3716.320511 3314.276756 4505.391923 2297.84292 -V1910 4476.470591 2283.766796 3837.875659 3121.920452 4712.775906 2313.574309 3083.000957 5106.662737 2238.215237 2210.211963 4625.124564 2965.595922 2028.044746 3707.024029 3829.569319 3096.96743 3836.965005 5049.133798 4599.317678 1623.710309 5391.024868 4537.88423 3483.272552 2084.070886 -V1911 53271.8751 42701.17253 32191.2428 45335.37035 38461.03356 43994.03957 48113.51617 43474.80277 40910.78877 35040.65075 36534.10814 26009.20719 28552.40638 31589.03571 43627.31971 41955.91877 33425.41027 34380.96461 36490.84251 32645.58451 28389.48825 40653.88124 29570.4738 23102.78141 -V1912 15111.98277 5214.403746 4105.418187 9469.260554 7508.862529 7496.896337 12021.1808 8440.994139 5459.903158 3768.213751 9316.147982 3833.784632 3916.538372 9942.237576 9439.195789 10744.52379 8434.751906 7544.047497 8723.919337 8202.862356 4976.644833 9004.868962 4460.939507 1602.473964 -V1913 16387.21303 12473.84758 8377.228319 14585.61817 11864.34502 13365.04476 14064.33828 14009.39378 11928.86973 9292.431105 12871.16475 8217.500982 8600.562161 10550.47937 13370.03734 11446.35752 6491.395907 7801.534435 9231.989721 9895.387376 5732.734766 11554.65954 6010.304415 5949.42961 -V1914 5365.382176 3256.059797 2568.17412 2624.002777 3081.500951 3619.857883 3282.214102 4101.967559 3134.774717 3418.23064 4127.242748 2678.906493 2113.500969 2633.436601 4314.189944 3475.223974 2648.735205 3246.519173 3246.333224 2083.811379 2022.411216 2717.469876 2815.209057 2172.87346 -V1915 6941.359666 3251.167497 2235.967557 5342.222395 4582.380231 5951.723685 4450.519911 5222.344168 3432.612549 3315.624235 4224.223485 3192.712264 2957.32124 4283.731583 4866.668353 5119.976051 4883.782978 4435.491794 3486.254288 3383.007356 3137.14644 2944.847692 1877.729107 3305.497794 -V1916 3397.498751 2954.050753 1984.570952 2751.437061 1381.193586 2658.566648 2104.959673 2336.244632 2274.147378 2023.230668 1787.895662 1547.493517 2088.648177 2019.68793 2133.35787 2596.62353 2518.865995 1793.113926 2417.137241 1754.204705 1496.157462 2086.652381 1257.267661 1460.340054 -V1917 4281.379434 5808.219542 8287.144259 3475.847676 4110.177327 8643.371597 4164.549884 3109.880803 9090.797718 2240.053719 3383.853661 6758.419454 2767.8786 2079.118888 6291.805273 3262.320648 4015.397421 5801.143973 3633.182911 3493.686496 6352.065302 1490.430898 3536.132254 4746.25105 -V1918 4853.255746 2570.464208 3214.685368 4901.275018 3752.16853 2727.694413 3269.751508 3617.358125 2248.210718 1958.156648 2893.0163 2245.491348 3962.149329 3761.26922 3219.989018 4146.910178 3433.66393 2587.128996 3591.939614 3211.475496 2095.03893 2746.392708 2536.824246 3060.680424 -V1919 5209.966106 2070.834011 2942.634912 3042.120549 2603.395453 13768.53655 3093.85007 2837.676828 17380.96024 1199.175366 2884.779909 3148.159289 1215.217336 2421.601045 11828.82088 2775.545623 2550.351418 2693.583102 2007.207201 2784.269503 3153.660588 1315.91491 1202.159467 2524.614017 -V1920 5333.400418 5146.480786 5642.386891 10693.08417 6039.222167 4783.124294 8925.942742 4354.29622 3241.325121 5376.03365 8117.552702 5677.710451 5449.629184 11150.52743 9259.702685 6156.664169 11847.18962 16021.22782 13929.74697 12438.35849 3965.99723 11265.96796 10802.84446 6084.522322 -V1921 268792.9936 83193.54264 124772.4513 305522.8819 193784.9328 193061.156 288713.4486 211895.7261 170857.2168 100900.1337 197650.7776 130365.9989 268419.1468 292507.0549 186472.341 247588.1778 249152.3595 228250.6934 252716.4526 213644.8335 201455.8526 251629.8479 194180.3937 153300.7207 -V1922 19947.7328 21256.98371 17809.81323 30796.94944 38896.77285 14300.31079 23260.77784 31917.14787 16891.7348 3942.536336 15530.97533 14917.7449 17783.76613 37105.54349 9967.419788 28299.34474 27457.61953 19198.47769 29410.02715 19857.80668 16906.13396 11941.70985 27574.2279 25885.25712 -V1923 102210.6309 78903.4508 41417.11396 111117.6979 68958.54746 67502.12714 101571.117 73298.85765 57779.89131 32217.16957 67748.77184 42250.83547 92742.38845 110785.0674 62506.98397 87154.25974 93690.09464 80618.51076 87547.7522 75379.2819 68356.04902 88799.98869 63763.12044 49458.10656 -V1924 2322.861616 2859.693151 3493.087152 2622.472835 2751.597439 2184.661063 2078.472094 2582.950634 3125.989594 2378.660844 2622.041048 1643.377271 2149.862318 1806.721075 2133.947283 1754.718047 2498.318593 2762.432152 1251.95887 1270.27041 1726.63002 1704.666366 2257.961446 1299.094046 -V1925 6875.699162 3206.339765 7160.39455 5110.214782 5250.847721 3251.913856 9559.940658 2479.101879 5294.900631 398.2908249 2381.488358 1676.523834 4998.951038 6369.193929 2004.073754 6903.668429 6706.375335 6014.890851 5424.414326 5953.464425 5936.768888 3843.743981 2999.432933 4737.067344 -V1926 92110.9371 54983.71808 247668.1999 80140.93003 49981.05984 141055.4953 66889.55653 60029.01725 113055.4736 25246.31948 50781.66383 131841.1843 51926.59405 66618.00015 82779.64328 138884.3296 76324.16062 68955.62368 73615.92941 76277.97218 62624.75419 51800.9973 39288.35647 46364.71196 -V1927 8687.956539 8611.358715 12237.81013 7425.395252 5207.613089 12196.64463 8104.332981 6133.491151 15371.83368 2576.91499 5527.732231 10761.07783 5687.618498 7614.6461 4070.159499 6559.78036 6783.834892 4443.14677 7494.991761 1975.070765 3801.068231 1636.505222 4595.340056 4668.634917 -V1928 22401.08029 18452.59982 7397.033796 24765.36235 15495.85679 14377.26993 20732.04967 13513.22806 10836.27767 7361.908782 14556.5157 8294.088821 19536.55483 24614.72139 12618.51415 19596.53246 24553.24375 22211.93179 17972.46201 11815.51137 8178.348347 17301.52578 14791.21424 10333.69835 -V1929 28815.02794 19118.37469 81261.966 24943.65957 12741.65114 48465.4779 20279.62185 16219.20638 55085.47589 8310.565206 14902.39495 43368.6223 15131.76465 17155.65849 13950.552 26613.63963 19342.399 18262.48365 19957.83274 24473.25399 12253.17138 13689.62439 5166.027621 15174.85203 -V1930 4096.762942 2373.758293 1774.281707 5081.115296 1777.964808 2216.854109 2966.734605 2910.972305 2003.579281 1195.161645 3004.578523 1651.432006 3644.177246 3664.275229 2146.958025 3451.178383 4038.164049 3219.67272 2924.889173 1695.337363 2567.464434 3361.357599 3141.614603 1358.070732 -V1931 6886.403781 2888.771888 18926.70984 3245.146443 3807.88659 9819.129771 4646.837835 7363.925501 9581.403349 3311.192427 2174.553038 6644.243164 6263.906643 4741.717691 2853.199816 9515.026115 4029.700312 2245.633611 8034.277762 5006.910025 2395.766323 3601.878694 5712.329102 5848.605091 -V1932 8657.500057 23801.65957 24994.83112 9023.501671 16631.89328 30905.4767 12799.32779 19992.16501 33770.51083 2092.84885 12154.11929 23320.37242 10240.31521 17422.61057 27390.92395 7864.486655 14462.67141 22911.92987 8717.203766 13951.90725 21621.39013 8847.463099 13979.23738 21479.67711 -V1933 2526.589152 139670.5929 24414.70841 4097.783819 3763.225353 2247.680098 3651.501828 4336.517427 2995.990399 2991.660797 8221.946623 4829.107188 150263.1409 7094.130378 5737.021318 4045.79452 2257.109877 3869.024645 3630.812313 3522.650824 4646.537853 7421.520543 135141.6691 172799.794 -V1934 2078.282955 7822.27409 8385.415405 3381.175832 4966.313001 10536.16034 3759.524041 5154.69954 9432.292492 947.8090133 3639.76237 7310.344614 2149.595277 3125.293412 7893.172315 2336.504259 5319.165408 3983.714105 2270.696895 4396.301638 3517.943804 2557.889433 2613.866269 5362.848859 -V1935 1137.518589 51634.53238 9302.175461 2324.583907 1712.398618 850.4900447 1532.362943 1783.39123 1151.403685 1160.56519 1863.622918 1530.384792 51720.93071 2120.57118 3321.009146 1463.443873 2211.855637 2342.351035 1723.978768 1513.034609 2210.670633 2841.352284 50989.08569 63245.62385 -V1936 23712.76794 19328.05421 12932.86373 20504.22199 17971.1332 22477.07519 23482.59431 21327.44734 20456.11455 16103.64363 18709.34744 14803.91212 11994.20827 14497.25539 21264.96118 20254.92514 18783.0712 12229.99475 20733.72171 17324.06571 14888.75907 20968.50948 8791.590393 10618.45254 -V1937 7399.509957 4558.279358 4123.993754 6595.807866 4737.685962 6907.081558 6766.3784 5711.554413 7222.67984 5179.646727 5485.133376 2120.048952 3957.631015 3374.949238 6516.764945 4150.149405 3700.844267 2374.444696 4954.768941 4060.270624 2547.925347 4158.476652 4449.498371 4590.989447 -V1938 1299.887726 2500.382045 2153.098424 2655.689841 2497.648515 2948.337846 1980.180465 3588.17881 2215.220568 2431.658038 3035.396235 1795.616236 1619.202579 2487.05692 2498.886965 3652.73943 3100.478832 2801.190246 3213.929395 3323.064817 3527.898174 4204.799981 2921.153691 2327.295336 -V1939 1204.821748 5678.34905 5506.421922 4765.030829 5066.884605 9432.261947 3329.566149 4586.443276 13655.20776 1419.404374 5760.056863 7547.024986 2970.563462 8324.609966 4627.008132 2435.330696 2284.66088 1968.069688 3281.670336 1262.207975 4086.666013 6166.418313 2306.275543 1344.849441 -V1940 32121.31047 28587.075 20882.70771 33571.6156 24551.52511 31065.51668 36044.14381 32089.20057 32157.20054 20261.91621 28667.22444 16343.98919 21763.38996 27109.0603 33377.86129 32566.77656 28720.60321 25847.26039 26964.31292 20837.49343 21419.57533 30322.97456 18966.17288 16451.02015 -V1941 14527.08725 12389.98945 7774.355389 12949.10952 11738.55718 12071.56313 15216.95301 12475.6712 12666.56543 8727.090499 10869.00078 7615.132351 8875.559171 12660.77275 14271.45089 13352.62015 11254.83521 12323.95275 11075.65772 8755.10702 8635.005784 13188.09099 4833.115409 5277.387898 -V1942 25185.42791 2390.475635 3206.488183 8924.584268 26321.07129 3946.087802 6764.44446 4525.273404 3768.380521 1840.04261 6431.86413 3727.004773 9058.67434 6465.046433 1662.420753 3802.04606 10012.25357 2896.964391 4972.133074 9126.683584 2187.743392 7141.189696 3570.062529 2508.696431 -V1943 4079.92473 2939.208319 2638.970583 3374.163668 2278.786869 4246.168269 4345.507232 3056.186252 3280.92862 2121.624023 2528.896311 3129.680243 1812.114177 3343.841789 3956.046031 4377.645622 2797.842091 2679.550093 2941.58858 2633.27644 3378.17605 1966.531985 3481.095365 1663.890732 -V1944 7716.645921 4607.498352 1771.706678 6400.608455 3850.220846 1878.28261 5041.238493 3170.199845 1928.993217 2417.749029 3922.402544 1323.752981 3467.229314 4453.923313 1699.344443 4240.704873 2035.429679 1852.804946 2287.855274 2321.216124 1728.298233 3324.664949 2679.687308 1283.612288 -V1945 2347.645313 2899.388769 1732.986602 6907.945456 3314.650334 976.7796548 4373.603131 2840.519913 952.0627732 1617.204668 2976.614472 760.2644504 1988.753112 8256.864408 4181.647473 4477.640415 4443.485607 2506.874664 5763.239152 5140.101183 3763.652006 2959.573146 2536.748214 427.1833116 -V1946 2515.789873 4818.695811 5791.60573 2809.006397 3463.542824 9820.745647 2961.483623 3160.890775 3855.103673 1359.205305 3432.700577 5164.793835 2219.36922 3409.122144 5897.860793 2698.516224 1258.828842 2896.102427 2118.939139 2835.690889 6357.827887 2053.902434 1964.378318 2184.243969 -V1947 86784.26441 3431.996627 2021.043899 4323.003966 64107.79848 8224.549783 75515.56218 71370.63566 4242.1922 28992.73772 57112.65265 80347.26783 65797.16239 82571.09402 69002.51054 69993.27733 2790.236616 4328.258647 5388.41182 92079.09402 64427.53491 55013.19619 6954.021725 58239.52041 -V1948 88091.62499 81212.58455 101343.5075 78813.15083 58633.84561 97477.63413 74710.31922 71997.77763 80726.64472 25392.07214 54845.31894 80278.2686 61501.82289 81222.5463 67172.2066 67627.42242 87936.66743 76782.27845 78705.33914 88343.68262 64695.14845 53620.73272 47501.64856 56255.94814 -V1949 4680.469567 16578.64168 2554.722697 2941.043286 1321.336182 683.2502379 2325.872866 1495.5204 797.6293932 1780.891821 1348.668239 878.8887016 16474.70021 4661.310109 1230.21599 4116.835088 2777.149593 1912.687547 11497.64338 2022.573845 1823.495056 6337.44531 8666.797916 6022.193981 -V1950 30710.31584 26504.90434 35805.72005 26349.42817 19097.55063 26311.56461 20102.47002 19507.3404 27517.10245 8071.094971 20745.17179 26626.08226 20621.55157 26792.11601 20226.76593 22460.30507 30957.25618 19461.49158 22591.87125 30332.4008 21540.26146 17897.31162 14192.41815 13704.47883 -V1951 11673.39104 11116.72323 11105.83148 8966.60346 12297.44516 9768.358301 8662.260953 9982.633107 8843.567194 20019.45718 9379.834246 8942.27804 8047.734196 4457.669144 8720.944399 6685.022626 8271.796556 9786.307809 6795.172794 9430.398413 8088.466384 6401.722506 9256.309466 8515.008154 -V1952 5431.828779 4867.615865 6466.056986 5204.872667 6141.58845 6364.194929 5154.812148 2617.766318 6861.649816 2671.409213 3192.174322 6751.30859 3291.8269 5456.749736 6049.873215 5559.996778 5707.556431 6292.491396 4767.808104 7519.593489 5410.900673 4691.183035 4558.69465 5006.252039 -V1953 3204.085013 8262.372309 14889.79553 3188.174869 8928.757817 14383.24266 4761.190757 9415.549885 17090.82442 1373.527982 3369.329472 12289.38658 3119.713107 5639.507749 5201.890864 3314.42112 4262.43794 8928.16202 3624.23025 5599.378658 11283.14962 2597.375284 4426.422949 6276.280688 -V1954 1536.961992 2420.512997 3868.681578 949.905108 1365.351264 4342.834684 1710.350124 2799.557572 3486.416712 463.8945556 1254.217239 3074.86843 1283.104214 1624.789567 2605.303554 1195.209895 1723.233123 2467.662369 1751.453044 1966.755282 3624.048058 988.8934562 1146.481871 2505.964648 -V1955 2070.074454 2805.736876 2769.013969 3497.420228 2543.421206 2610.091917 3588.751285 1913.050085 2009.216548 1592.065652 3260.449514 2804.1903 1760.660936 2685.599909 2648.499577 3300.600126 3208.658218 2607.633629 1917.022534 2822.657547 2870.136937 2083.213088 2416.103251 2808.507855 -V1956 16572.79244 14626.90737 9625.395667 16688.24906 11996.99072 13291.90551 13219.69207 14347.46447 9302.316491 6778.659193 11874.02071 8265.041385 28794.54561 15993.48541 12567.85141 16187.68114 12593.25189 8692.076466 30057.69909 13370.12227 7897.569559 13412.57959 7517.761493 20222.06629 -V1957 5721.561225 6240.456094 3559.336165 4699.333247 2563.431752 1967.461115 4743.527341 2984.571468 1825.536767 3498.606199 2995.971473 1477.519572 7802.737119 5969.145992 2418.45279 5833.072718 5682.48584 2790.147962 9879.166223 3138.857155 2395.951534 8798.348389 4398.829903 4548.516624 -V1958 6398.172147 5069.318293 1974.942983 5788.350839 3836.506008 3298.106148 7289.357862 2365.509067 2565.698366 2928.094801 4190.929121 3034.890795 2772.193061 3183.524104 3787.136065 4262.578067 3998.382561 5071.417038 5280.45974 3359.207525 2725.394549 6844.797379 4186.199065 3593.431268 -V1959 10657.53197 8129.69819 5866.445594 43719.9759 42155.4552 32150.34296 18325.51247 38062.06583 33887.06346 9394.637997 50266.92287 18154.55269 14812.78833 41795.14592 74317.32616 12211.42459 67636.0829 52606.31966 24769.85742 29487.82792 48624.92002 37326.86021 13023.02534 3921.964992 -V1960 10467.03338 7288.391551 4401.236287 9031.573349 5153.451043 5350.730003 8212.608574 6178.638382 4539.330869 4094.29645 4488.432526 3010.743122 4845.51505 5186.232712 4387.697394 5992.820445 3607.38591 4641.979831 3531.977647 4929.924543 4571.270208 3832.043121 3850.718317 4065.643074 -V1961 4849.888963 3405.114549 3012.34776 15882.05475 17816.81886 12885.42443 6225.566649 17037.66426 15105.39982 4405.765162 20845.8831 8061.657928 6457.729419 15465.73051 29024.75786 5619.767705 26945.08426 22874.33594 10168.92233 12201.20511 17968.3587 15371.47535 3695.627825 1709.500667 -V1962 5255.181489 2754.181899 2078.209536 4482.597206 2808.830164 2515.388202 4215.472353 2988.973228 3227.243163 1792.73244 2363.341539 2361.985498 2023.493337 3247.939585 2624.555445 3352.166345 2852.174043 2499.740458 2976.500367 2665.284803 2528.343683 2751.442856 2305.719776 2159.841867 -V1963 1357.671185 1515.651732 1450.953043 3054.822221 3278.840092 3154.279198 1891.970988 3777.595123 2786.676671 1226.667073 4872.857019 1918.519986 1690.701399 3476.450739 6794.26846 1743.852558 5944.932912 5544.301419 2320.0977 2296.223063 4645.861153 3615.46068 1910.410746 980.9161601 -V1964 3736.319948 9690.855073 10038.69936 4967.820592 5411.258159 8353.442247 6723.163267 8440.494101 10756.68424 1689.689907 4842.175825 5407.266065 3365.153959 6616.081846 7021.313166 3927.874196 6340.549836 9488.543683 3240.859901 6532.897649 5721.654315 4340.297731 3888.369186 7806.837637 -V1965 10496.69232 11071.85315 12381.83995 9394.770085 9424.974534 20014.21264 9446.981178 8959.556011 16331.29021 1509.801195 8750.508118 13499.15379 10499.32462 13754.2752 16397.54538 8163.432064 12018.90824 17278.91117 9412.970459 11007.02341 21396.86769 9005.241945 6789.669488 14084.7113 -V1966 2947.588376 3652.520202 4089.972237 3864.912151 3020.937365 5774.547923 2750.306405 3124.276087 4419.684428 627.2703628 2239.784352 3777.795291 3425.45572 4551.383739 6482.149761 2300.999541 4186.5287 6785.407623 2359.810376 3648.658157 7131.692263 2984.046818 2698.126693 4340.31454 -V1967 11583.26966 11049.08375 10669.57873 10771.63613 12428.43046 9935.564948 12018.47328 11962.58504 21176.55498 4241.471779 8161.278665 7154.97255 9898.634389 15523.57632 9525.297469 8209.044086 8113.735942 5389.753492 8196.120413 14515.94149 8901.833686 11439.90414 3832.959231 2861.087163 -V1968 17643.42064 36515.15968 49279.57568 16430.69047 23743.73609 43657.18126 18172.70129 26058.52915 51159.6301 6676.891128 22799.09033 39735.28592 19141.36729 23934.66195 36232.05785 14002.58243 26602.34926 32961.23017 16738.9574 20454.46372 34972.86363 10399.28631 18053.30135 28223.84048 -V1969 3236.106799 3029.079302 2381.788443 3397.768232 2401.734434 3114.558813 3826.780972 1798.047023 3658.870181 1506.024273 2168.016349 3093.463395 3470.634603 4379.754836 2282.898516 2537.255903 2847.54986 2978.109192 2824.478922 3720.084733 3133.953366 3590.646564 2737.681963 1181.045895 -V1970 3090.184876 11698.75695 11642.63065 3669.655825 9873.793545 13278.66686 1540.764772 5384.447877 13360.75239 2356.195923 5904.65301 8768.075794 2717.119073 6749.726952 12022.67528 2691.933748 9356.186919 10322.24682 4193.031919 4760.432365 9909.819208 2194.583208 6239.990273 7548.340127 -V1971 21417.5692 35003.24044 40627.53971 28127.70578 37016.65735 63131.56744 31106.1921 34204.42503 44497.83957 8226.095097 34695.45894 46682.49271 32395.74477 43530.95312 43767.99302 36004.05851 63562.83339 49269.86684 34505.14113 58519.10843 123618.2298 38752.44706 97731.24175 40769.97296 -V1972 905149.7239 1153072.725 1219400.022 900200.2604 1024238.966 1333985.097 902356.6265 1031207.882 1326338.345 432402.8949 943466.8778 1168985.083 934508.2463 1073731.535 1185530.714 774066.9072 1070245.507 1228102.738 810050.8752 1013786.399 1204847.547 792987.9388 874406.9309 1054770.669 -V1973 153026.8716 207323.2922 226838.2893 160499.1894 171343.0675 255036.6802 158513.4466 182000.9004 257155.4272 45485.42621 150639.6763 208964.2139 162082.0883 211178.9734 227059.2302 134196.0703 209909.8792 235808.2019 130419.5996 181533.3491 243343.8098 139416.6817 155917.919 216882.2133 -V1974 7539.729272 8250.907377 10770.94345 16003.22754 15124.31624 17665.58324 6087.309398 7846.232161 18903.85473 5030.933357 7056.750556 15748.67672 7775.538074 9500.095584 23971.85374 4902.871951 23493.86499 19251.48455 15137.96778 16093.78139 50397.91721 11613.93657 38576.0252 11954.55647 -V1975 336107.3832 451368.5044 474386.3333 347427.404 393236.3996 528635.3548 333105.8206 397132.6057 527047.2861 131606.1073 350084.6699 457605.595 354403.2219 417857.9235 470567.9169 292204.9175 422119.7136 486045.4645 304716.0897 377987.5542 475348.886 297444.4478 325358.6764 411331.3369 -V1976 54806.10083 72494.68851 75735.96021 54805.32416 57307.81938 87022.11039 51132.57783 60614.33507 86888.66504 15832.67776 51802.69857 71258.63487 53710.48017 70450.14438 74950.79339 43824.23418 66948.31196 76537.84488 41930.70872 57837.70874 75678.39865 38123.35002 53767.0396 73619.83713 -V1977 3037.256135 5966.051775 5257.736758 4340.001838 5803.676019 7493.101814 4014.196956 6232.759923 4988.671542 2431.71205 4920.69922 7135.16208 4020.860053 2367.673976 7573.884118 5171.42992 6191.557014 7186.768309 4473.799615 6117.233489 3172.920372 5417.236826 9204.63531 5864.021605 -V1978 79646.08746 111967.1939 115530.0799 79860.60422 95675.25396 130831.3757 80137.22579 91158.10066 125286.4917 24751.8761 81579.20074 109731.1043 79779.9662 99495.14246 116325.8094 65144.91597 102713.9727 112761.336 69704.73232 83102.20236 113616.377 64642.35853 75782.40041 101457.2449 -V1979 13960.48036 17334.59084 17490.4422 13429.68124 12743.33989 20753.02854 12405.5377 12355.13468 18699.76057 4900.162759 11673.58922 16457.80402 11769.09194 10913.72819 15295.93637 6093.286149 12586.38888 17223.38713 8836.139928 11896.82182 15462.65902 8711.493317 7873.480875 13725.96409 -V1980 2914.992466 4339.58086 3407.08534 2757.196912 3248.920543 3797.456467 3707.511408 1736.222644 3339.682163 1445.472794 2815.941224 3205.414829 3988.105251 2992.974641 2270.226386 3593.029769 3046.233294 2042.726069 2277.312243 2743.56151 1984.944318 2302.839276 2764.905073 2405.781702 -V1981 4575.72334 8701.151545 19219.11037 3475.497243 4331.246115 27307.78148 2462.734067 6955.391751 31101.3828 2093.335082 6843.681836 13854.02968 4081.596711 5351.996742 10356.24192 4278.29409 7660.316157 5596.713035 2907.3507 5209.614326 8792.758898 3936.345308 2734.652104 6652.443186 -V1982 1519.333154 2461.998245 6756.071173 2410.360732 2330.40531 9630.493213 1695.58756 2352.473513 9938.97822 1054.869267 2733.103211 2658.091011 2088.361839 2443.173485 2804.483165 1900.811489 3037.572258 2491.232255 1555.272568 2009.040497 2490.508245 1637.92522 1810.718107 2847.576766 -V1983 5137.407834 4965.53783 3754.197688 5151.734909 3552.17135 4290.503392 2643.528017 3892.367016 3563.997518 2124.629388 2620.325066 2840.759979 2730.834825 3351.362581 2789.203124 2389.392999 3944.857055 2066.431396 3809.982633 3145.603262 2975.74543 3798.504631 2790.348889 3148.22675 -V1984 3112.874325 2985.86296 2518.41732 2936.458041 2616.105886 2169.164047 3142.955028 1909.475182 2244.010056 1317.935457 1379.979033 1882.655147 2120.890319 2054.823721 2245.475204 2556.160464 1852.691699 2484.53902 3078.828239 2027.196803 2088.134915 2743.302405 2243.884324 2776.386297 -V1985 15542.86728 142944.2397 66202.29525 17768.16048 11902.65686 7824.506397 16783.31645 10273.9098 11036.30507 13344.36129 3602.714227 3823.297247 112567.8171 14598.35552 9583.934265 11684.7833 14319.42277 10359.44495 18839.55295 8244.672456 11031.05316 15103.57137 72656.91496 63073.13346 -V1986 87343.6532 12592.11612 18180.57447 24040.43634 79381.09331 23127.76209 33621.34431 15892.28228 24964.80155 5604.501878 27407.80722 25680.92197 43279.54719 24770.22102 1949.328286 13322.11347 33860.79929 5532.661319 26487.40784 36703.69172 8817.538599 21142.37543 13728.94095 7161.327543 -V1987 3390.53897 5603.474646 9208.000586 6096.810822 4883.493532 9005.877397 2919.219548 5240.620035 9113.418867 2788.577796 3291.682805 7926.119676 3118.202953 6122.446168 4456.011163 6084.574613 8575.152528 3209.367806 5326.92611 6325.776477 3899.441119 4727.813065 4117.810227 3192.933589 -V1988 23712.27327 4772.441286 5621.110711 5960.432469 24777.49151 5479.793065 10705.47008 5062.747982 8676.54837 2168.584683 3840.30642 1340.797621 10790.6579 5280.419843 2466.496387 3664.334806 11183.17694 3981.280154 8324.440304 8316.734777 3530.432511 6863.337707 3073.326924 2825.811526 -V1989 755.3262914 3796.143743 2217.966479 1765.215942 2609.046956 2757.869588 1870.555178 2652.139006 3837.535102 555.7756198 2885.105952 2017.721762 3803.962308 1684.902968 1768.795083 795.2517595 2688.875863 3143.319182 923.0804159 1416.269139 3731.597025 1286.355119 4649.521075 1667.05953 -V1990 15225.86332 46515.16664 41932.45155 21525.40507 24499.01465 47221.17176 20980.8662 35187.54419 48703.91839 6956.63455 25155.6148 37653.26734 19765.88186 35098.86036 32872.21615 19711.31106 27385.123 33147.97848 14767.60412 33313.52923 31812.18908 14255.31046 18683.02832 24217.95344 -V1991 5903.881701 15867.18523 16018.96439 5663.62304 7607.479196 14537.2613 9743.624745 9670.4948 17218.34004 3402.961184 8194.869657 10974.25017 5619.983786 9630.607063 10628.95052 7359.888491 9655.058418 12657.25535 6007.504668 9185.644667 7672.964887 5502.095764 7178.429779 6843.59998 -V1992 3242.132201 7471.538201 5842.054348 3763.678864 5042.011537 7799.915905 4559.928953 4042.8085 7257.4829 1364.48719 4661.579891 6937.097129 1853.002002 5553.163111 7004.77396 3452.337618 4479.097236 5374.737191 3260.379022 5127.049071 5275.128489 3358.021278 3934.480103 5474.754322 -V1993 1670.16155 35187.92749 40537.30167 2831.898111 3734.960457 3298.895831 2471.306416 3409.963767 3294.130388 1829.743556 3597.874104 3678.178565 42307.53514 4014.559099 3859.414015 2071.426352 4333.456547 3052.965215 3064.208044 2749.868842 3752.214223 4660.626125 33618.74792 66461.96139 -V1994 3085.433597 30353.22898 13758.09855 3007.032158 3314.555137 1229.998617 3469.485931 3862.809345 1476.854065 1253.975571 8592.597065 2937.723438 37619.16549 2836.65852 2349.306669 2290.12449 4224.243861 3022.681335 3430.235544 1799.27901 2727.807509 1705.670433 23831.18379 19235.65385 -V1995 129496.9732 17501.15162 9667.803539 105658.5954 48962.59492 18430.71062 30232.62919 30628.30541 15438.36584 15820.70068 24551.4628 14040.78908 48433.9312 59549.69778 15787.07943 69994.29073 47199.06864 13946.08168 53891.65372 39187.57934 32996.22034 57327.62341 18843.12796 10595.82741 -V1996 2416.475606 3348.791235 9902.36086 2691.198995 3865.861989 9298.494394 1554.888405 3375.326246 7757.816624 1256.615063 2083.920267 8872.972411 2866.022853 3772.354483 2514.386834 2701.334849 3231.782176 2907.016365 2371.941418 2465.204385 4516.849534 2482.668723 2734.247364 4220.041386 -V1997 25134.52471 17299.94415 15518.07224 48892.19044 10055.87207 9118.16695 16626.39457 11801.67667 11357.83979 9609.337377 20316.98796 5580.937487 7805.387747 10489.65156 5221.518931 14051.42105 14439.05938 14446.16777 9551.506525 7495.979376 7119.299361 12543.47843 10190.26643 3521.731046 -V1998 24612.24085 23107.32898 27888.3517 20591.05775 21422.53462 33671.35966 22613.51225 21204.57774 20348.56753 12526.55467 11771.35437 18491.24374 20695.35288 24682.83543 27004.0586 14035.62669 19542.53797 14138.67383 19015.00647 2995.703223 27823.36847 8567.966424 15568.19609 17610.96968 -V1999 5838.0935 28111.41485 1142918.331 737171.6928 299728.6939 473956.1993 4166.178027 6600.487679 1104265.32 200984.6283 49587.59677 21658.07966 57432.58839 4605.155802 353221.9589 856806.8392 689422.4374 317650.5542 104919.489 76077.42633 178856.1757 7725.143432 13487.18707 1144559.899 -V2000 6502.484576 2403.226893 2341.609095 6138.406486 2770.442533 2393.677284 3012.235169 1920.642047 3094.774587 3079.477255 1686.50651 2740.681901 3776.918872 2232.126465 2861.105937 2436.670248 3972.304533 3461.172586 4296.178999 3365.952592 3268.547121 4225.794514 2770.813482 2415.49742 -V2001 7988.609894 7603.594989 5928.938445 6551.57302 8279.47058 8607.291054 7280.700671 6804.788332 7312.835363 4905.296917 2107.454894 2482.845884 3326.046191 4171.60866 7391.405917 4538.215622 8481.166988 5034.998978 6448.158329 7108.363834 7052.49698 6469.534745 4616.985159 4947.848646 -V2002 2810.846382 13841.46494 642953.5842 364778.0838 143278.3107 213243.117 2273.370049 3451.069756 585254.144 97165.61494 23187.05436 9315.497027 23914.36876 2526.415121 219528.1115 431699.3019 330452.3488 143103.375 46624.52507 35946.18956 82680.31412 4285.563535 6649.23807 603638.8379 -V2003 9727.211448 10353.43769 6633.26706 13001.77637 13751.8869 8014.553768 7551.932613 9862.210931 9629.993828 3962.91371 8493.52857 3131.048312 8774.520244 12803.59243 2288.485063 11115.82879 11896.22878 10949.06094 5962.331844 8622.037432 6477.100044 7874.501772 8215.606897 5330.519491 -V2004 3138.322792 17045.15235 240447.0159 83614.56029 31034.6351 49108.74427 5850.991324 3940.193549 210430.721 26902.87261 7088.384674 12341.66373 7250.936992 6043.310158 28052.65135 105147.6671 79607.5042 35209.40229 9154.349428 9509.539246 19298.39813 11048.63694 5881.02968 216345.0723 -V2005 2843.035539 2997.835758 3477.152044 4388.070465 4729.044463 3165.822966 3793.533429 2488.428814 2442.349598 1292.177106 2476.930845 2147.934103 2847.151278 4204.490816 2236.89129 3520.990817 3737.875957 4743.316187 3710.488664 2090.622659 2673.759958 1718.725421 2187.486871 2924.051643 -V2006 2015.769629 3312.2054 5104.307601 2258.503193 3495.939123 6896.098852 2581.546945 4233.966038 5601.652544 1200.361687 2582.814199 3722.180557 2479.33133 3616.513417 2412.850921 1776.821806 3293.852356 4141.895539 2207.447366 1866.288138 3549.081172 1785.423047 2792.107558 3079.253114 -V2007 1893.409758 7938.013817 6997.080465 3352.334809 2967.941686 1453.547946 2703.657538 2577.520871 2753.005091 1789.695755 3255.383578 2975.763236 5294.621885 2445.960967 1697.386984 1900.384097 2059.545601 1556.580867 1923.079109 2510.245138 2068.99387 1826.956537 4718.110069 6694.804274 -V2008 4125.876756 7565.003777 4245.416949 2906.814173 3924.893141 6998.128602 4709.332627 4003.736599 10182.75496 1992.973018 4246.002835 2997.749149 4393.392767 23197.78354 4673.59159 3010.934885 4657.426964 2279.562645 1516.936263 1893.777092 1494.645488 4764.435326 2350.332775 6527.589616 -V2009 6753.907157 8327.102876 11433.09437 9180.111295 10466.93908 12300.31878 6190.822652 8474.343418 14340.80253 2005.880548 8762.34413 9996.316573 6619.403167 9211.537093 6636.037087 6384.501035 8351.419259 9118.107844 6004.736551 7022.667616 7869.632823 5118.320718 5973.640452 6994.83981 -V2010 6108.642902 6256.092683 4879.670488 5417.499415 5722.942726 4561.954348 6002.220254 4806.418093 4056.878071 1859.580359 2332.005208 2422.821274 5039.450571 4941.135802 3948.938976 5991.819091 5153.400054 4022.278301 3912.521445 5901.907418 3454.145553 4142.335754 2316.378032 1795.716388 -V2011 2551.306769 2988.628058 2230.242497 2646.589256 3125.691954 2628.939181 2806.612986 3489.298958 3172.920175 1449.398008 2603.346213 2141.007922 2263.867134 2791.568718 2508.907087 2569.255939 2888.574003 3434.117913 2798.958129 3001.172265 1929.774405 2311.878148 2521.899301 2139.487855 -V2012 19755.48587 33863.84487 115933.752 39437.03383 32637.48138 75126.58528 19127.01846 39489.87122 71501.73345 9349.551063 28081.36756 56847.70962 24743.42399 28750.25665 45833.82346 19986.31682 34844.4156 38805.26138 15039.19079 42485.42106 66489.6805 15588.23889 18249.64374 32487.79062 -V2013 35373.38294 41203.52586 16180.26699 18354.92059 11645.70317 8350.357987 31499.78438 15130.19966 6941.444305 17546.36446 13480.55895 2947.31169 40867.65623 38916.50209 13133.54813 39765.4985 32594.62322 11891.95332 71035.07912 16240.82021 16398.13727 60920.98616 25492.5771 20227.79137 -V2014 6629.208655 9876.13836 37566.45998 14156.20787 17074.40998 25297.64719 9554.253616 21738.82399 37656.5488 4209.193849 14570.01925 29683.18987 4927.912423 19613.13219 11964.05382 11383.41564 13083.39192 17017.56324 5239.633216 9116.19281 13732.89756 2892.041325 9212.778897 9700.431437 -V2015 15172.97717 19013.08207 6891.840295 8239.842527 4792.457605 3183.537606 9662.856634 5648.782101 3007.546751 7888.306253 5734.745647 2185.231499 17562.33313 16207.10499 3539.579873 16332.40708 12479.60573 4513.903046 30241.79034 4489.639396 300.019717 27122.86404 8968.31748 7131.915388 -V2016 4448.893082 4146.66859 4481.884461 2472.351627 2909.916493 5171.749317 3819.053771 3615.310277 3735.841479 3599.785373 3791.118074 4106.660884 2317.174799 4592.684764 3695.928192 3152.668033 5468.308796 2877.831792 4831.303114 4556.045158 3282.442325 2254.873368 2779.217026 3398.178655 -V2017 30610.61853 12108.88932 5340.258407 39219.07122 14749.52852 4846.830935 34964.80213 13064.42129 2335.060232 18851.28833 15129.65306 3639.675827 18473.69145 24983.68331 2926.288223 25502.22872 10023.80441 3717.561218 27658.55373 4922.157902 3553.860672 26452.66284 4776.084343 1666.319021 -V2018 11394.79487 4803.897813 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33299.4234 14303.41222 4978.171017 -V2117 126148.8736 30556.05226 29406.90184 186129.4175 133325.424 40395.74739 126191.155 181194.8184 54279.90323 127003.7747 103133.9052 39241.22417 65277.97558 180711.7838 103747.2522 207294.6756 105446.7968 52610.64161 196168.8071 109199.3929 54003.57985 219697.1403 50769.83638 16084.51354 -V2118 1909.146928 26067.53128 13888.66236 138506.6563 5705.848056 31463.66651 3607.335814 79242.59346 37806.29813 86130.06007 3856.203024 28011.2551 44370.52256 2934.349941 46159.37824 150928.3091 73471.39994 35747.16109 133695.7378 78482.12546 3924.34763 1818.688108 22343.01487 11958.32719 -V2119 16088.47248 11529.43226 2771.00452 16143.15007 5266.102355 4983.517649 16320.21643 7642.767039 2378.090789 6207.091701 8285.224315 802.0071722 9247.484905 8238.308833 5169.956825 9831.088557 8331.670607 2519.561563 15086.73569 4255.917808 1734.202683 12957.78724 3918.5139 1705.758484 -V2120 56306.00265 21100.48838 6623.407877 83867.15891 58604.33418 18866.00966 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S11 S12 S13 S14 S15 S16 S17 S18 S19 S20 S21 S22 S23 S24 S25 S26 S27 S28 S29 S30 S31 S32 S33 S34 S35 -M3 6.272541183 4.981440554 5.847245716 6.853436374 6.125551817 6.402291923 5.892282009 5.114926424 5.508876968 0 5.719592 6.095180409 6.209479074 6.434320866 6.339182275 6.588882058 6.500808295 4.881722554 6.240568614 6.368203469 5.878502131 6.949909566 6.490538867 5.199720329 7.116405048 6.377620587 6.477140497 5.884960254 6.148372077 0 5.590864265 6.598150611 5.923761629 6.317581656 5.969551277 -M10 7.256448967 7.35417126 7.646752484 7.324047168 7.420243986 7.687947191 7.42997355 7.21599029 7.296777188 7.308816447 7.563313771 7.430572034 7.459345887 7.472572206 7.48417907 7.255960029 7.406474489 7.683053674 7.365954666 7.098942828 7.460986748 7.445026494 7.371740853 7.252781263 6.677150321 7.457244252 7.367185796 7.420067236 7.458339691 6.748949931 7.265856507 7.379715523 7.418464898 7.430436023 7.065323624 -M11 0 5.213969315 6.203645643 0 0 6.430379945 5.606045726 5.070339689 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8.193888108 8.947260906 8.976180754 7.746966733 8.311445557 8.496153655 8.83064661 8.742969953 8.019034828 -M14 4.444018446 4.243796818 4.466058001 4.183681337 4.775688977 4.048836365 4.669187016 4.562458922 4.676330559 4.857191338 5.779563976 6.25323055 6.423111538 5.762354999 6.014901098 6.704779134 6.411801456 6.66064347 6.460524954 4.044669051 4.16956597 6.851045639 6.433028362 6.317959418 6.691837652 6.641176458 6.756214849 4.045064677 4.33451677 4.80200506 4.088571591 4.121654574 4.174881088 0 3.901718759 -M15 5.809560604 6.026862732 5.917152504 5.776325689 5.911887149 6.007230252 5.930481335 5.503063847 5.795221438 5.695018602 5.896344059 5.990013926 5.858501364 5.483031158 5.292375071 5.844560074 5.642059699 5.707842859 5.704914447 5.203760427 5.971812197 5.822424722 5.296522807 5.789593659 5.529137541 5.666264457 5.426447395 5.45141152 5.284185015 5.792642084 5.507190698 4.887123205 5.325828024 5.157869631 5.241615756 -M16 5.798736272 5.611383541 5.729405121 5.460220596 5.616321042 5.723644327 5.866694569 5.618680743 5.771604689 5.982077015 5.815770614 6.180864288 6.166760617 5.70555775 5.794979693 6.592912063 6.361314235 6.512591802 6.421256836 5.415589992 5.564998153 6.656684005 6.218469644 6.228536106 6.517220048 6.42554342 6.615655232 5.484084511 5.110120555 5.84620084 5.635544823 5.473647748 5.257667003 5.418293898 5.273280383 -M17 5.693032203 5.659309329 5.575891483 5.599390052 5.492055579 5.655852886 5.877202754 5.739017554 5.743581947 5.905878292 6.026559674 5.86072715 5.635197698 5.800335747 5.833171707 5.853125632 5.816987147 5.876925838 5.726547834 4.679961058 5.535540667 5.725742915 5.702693416 5.615230742 5.619569479 5.672824956 5.976520228 4.446171364 4.709000274 5.374080812 5.344243241 5.274944069 4.529919661 5.367264451 5.016619042 -M18 4.176745617 3.926705245 3.903021567 3.613695897 4.26417975 4.329877296 4.500570978 4.105146409 4.171893727 4.437068728 4.749571745 4.863548682 4.846835562 4.540946192 4.141808373 5.297337158 4.94004878 5.169919083 5.023951224 3.791842766 4.011853943 5.36679105 4.929806338 5.03891241 5.251119543 5.13006891 5.286924694 4.188743237 4.239306945 5.053194564 4.38377075 3.661287548 3.922531785 0 3.865645261 -M19 6.906974347 7.124191808 6.704937856 7.174418854 6.71010188 6.941265019 7.364603116 7.167275753 7.197503405 7.566165698 7.418837773 7.02175722 7.092558181 7.306502272 6.618673578 6.241720164 6.767431799 7.047362346 6.557913775 6.656889293 6.844769352 6.716943324 6.639060614 6.657486535 6.083605597 6.197142976 6.232712188 6.323578216 6.56256822 6.846005462 7.175258621 6.296494708 6.592070044 6.458553871 6.785586739 -M20 6.989183217 6.817176408 6.86691524 6.948862302 6.735980392 6.783034372 7.046668423 7.099956034 7.115813111 7.197099148 6.959793558 7.214346878 7.078042814 6.951125257 6.982065087 7.482400547 7.279864614 7.20882577 7.306877836 6.536404194 6.969192781 7.451364466 7.232631079 7.163047406 7.476350742 7.523954677 7.493914225 6.385759896 6.418267155 6.871916121 6.927851817 6.788502889 6.29701785 6.624832619 6.837709327 -M21 5.527220319 5.311019103 5.519882614 5.623934586 5.527186092 5.319909428 5.624962984 5.54387323 5.618732801 5.92544649 5.570268903 5.895715187 5.985172463 5.487435079 5.709418537 6.450085326 6.121213609 6.183318485 6.175401544 5.403531248 5.653015909 6.380783074 6.156380969 6.011838879 6.402386829 6.270935828 6.483325971 5.262245118 5.183173822 5.529850136 5.678767169 5.513649183 5.381167147 5.148042583 5.617032604 -M22 5.527220319 5.311019103 5.519882614 5.623934586 5.527186092 5.319909428 5.624962984 5.54387323 5.618732801 5.92544649 5.570268903 5.895715187 5.985172463 5.487435079 5.709418537 6.450085326 6.121213609 6.183318485 6.175401544 5.403531248 5.653015909 6.380783074 6.156380969 6.011838879 6.402386829 6.270935828 6.483325971 5.262245118 5.183173822 5.529850136 5.678767169 5.513649183 5.381167147 5.148042583 5.617032604 -M23 6.154132418 6.438587858 6.479794419 6.343659012 5.80310986 6.080684951 6.982017365 6.556741707 6.651560909 6.755545182 6.227870738 6.545093954 6.513927734 6.113100624 6.294292057 6.948684413 6.66744669 6.913501824 6.5986446 6.030166209 6.017831594 6.764094255 6.510712951 6.336780663 6.722913367 6.445141089 6.981375749 5.571464928 5.527844478 6.077789912 6.501140731 5.914083798 5.658155082 6.207969783 5.99502688 -M24 6.170609853 6.370778021 5.92119355 6.234377524 6.059842989 6.552510021 6.536857639 6.695232914 6.727475994 7.048702379 6.353656841 6.517574848 6.18587822 5.957491607 5.99155699 6.936283692 6.577642818 6.63036673 6.572537016 5.60259372 5.972567894 6.715357211 6.336048185 6.353930812 6.498399311 6.636311246 6.788009824 5.716160155 5.906518892 6.109518809 5.98527226 5.584223992 5.510777344 6.306997401 5.96411326 -M25 6.789089034 6.665246814 6.496589624 6.776394601 6.709272814 6.779946287 6.934761416 6.79338388 6.875610262 7.203519466 6.811323397 6.742662393 6.718674455 6.642656036 6.260863785 7.198640442 6.916059989 6.835914722 6.779489993 6.47314965 6.72752148 7.071190002 6.503448464 6.839795656 7.103549253 6.887533209 7.15084205 6.484450307 6.600256906 6.717746803 6.665205829 6.327466527 6.480458787 6.510407357 6.549655071 -M26 6.789089034 6.665246814 6.496589624 6.776394601 6.709272814 6.779946287 6.934761416 6.79338388 6.875610262 7.203519466 6.811323397 6.742662393 6.718674455 6.642656036 6.260863785 7.198640442 6.916059989 6.835914722 6.779489993 6.47314965 6.72752148 7.071190002 6.503448464 6.839795656 7.103549253 6.887533209 7.15084205 6.484450307 6.600256906 6.717746803 6.665205829 6.327466527 6.480458787 6.510407357 6.549655071 -M27 7.63682486 7.386795283 7.404027596 7.682279575 7.746982862 7.526650692 7.721757748 7.503737274 7.595836438 7.666636285 7.536099044 7.361307749 7.511891395 7.486528394 7.197212569 7.735806509 7.517510059 7.077576492 7.418715926 7.377439295 7.601857621 7.563324478 7.403362899 7.537508537 8.01639439 7.592919634 7.704156781 7.292141816 7.4226494 7.471172756 7.577688608 7.446053588 7.17071108 7.30655658 7.567696257 -M28 6.364862407 6.168427253 6.236391014 6.498671009 6.546031843 6.35879964 6.442376595 6.109315678 6.265650683 6.260540493 6.113416955 5.875856706 6.231638269 6.09607643 5.874936947 6.133967307 6.10928761 5.787797058 5.969609258 6.074573203 6.300452762 6.266163465 6.16667413 6.255035901 6.84377324 6.15680176 6.26118162 6.037200813 6.156137781 6.366269559 6.226793477 6.272794156 6.10339258 6.082664706 6.39288846 -M29 5.50011403 5.890640537 6.027244893 5.652079383 5.314487524 5.593687752 6.197848714 6.002628286 6.032825788 6.075275699 4.851492913 5.202018517 5.115838804 4.58827406 5.084339873 5.550703959 5.369969027 5.53652007 5.285176213 5.611694723 5.494227498 5.425903493 4.954307345 4.905776125 5.341311404 5.270615105 5.661133313 5.418818036 5.274778974 5.887253842 5.912348872 5.423629964 5.406240194 5.631031044 5.565214119 -M30 7.572783905 6.494220913 6.531430188 7.848662505 7.895631926 7.04587611 6.673771059 6.525412376 6.851043086 6.829804634 7.16845765 8.144666653 6.93330929 6.989842933 7.256712249 7.766676327 6.776880648 6.827794527 6.834512191 6.09167696 6.42041613 7.429010636 7.061369849 7.877946108 7.265606394 7.362408861 6.652672846 8.220108088 8.171166381 6.442018845 6.401918338 6.666272772 8.116455865 7.748976747 6.032060453 -M32 6.332773296 5.948965763 5.376784425 6.867553324 6.568303698 6.333334912 5.641816312 5.90814129 6.11349833 6.186474229 6.613278452 6.559100985 6.703789779 6.116491453 5.917190512 6.351158235 5.963883907 5.899022651 6.403224101 5.813891046 6.153204247 5.739507715 5.554798237 6.635879669 5.752173178 6.269783126 5.668128998 6.931118269 6.715836204 5.820346655 5.991230124 6.191791377 6.558916535 6.61051688 5.927165555 -M33 7.69367998 7.784857839 7.726522628 7.733860209 7.763220181 8.056523348 7.844772539 7.442993868 7.689434939 7.703325757 8.015990734 7.888485712 7.932063209 7.934934618 7.77501817 7.980853822 7.920516257 8.017195243 7.962610186 7.328214131 7.533089518 7.718270557 7.726364476 7.85780241 7.297350806 7.822127371 7.591019557 7.701393137 7.726553167 7.47821266 7.643454848 7.297995753 7.622314194 7.579836305 7.477088312 -M34 7.382250587 7.139406508 7.857511331 7.462845608 7.306267193 7.905483468 7.606825039 7.328366468 7.685564596 7.366768198 7.40473986 7.192461575 7.135782013 7.344862948 7.11136558 7.526066045 7.697329368 7.28080126 7.616010849 7.382009099 6.889975659 7.855906176 7.450949473 7.182137597 7.571794326 7.379678833 7.374171777 7.375554356 6.940575877 6.641421431 7.238970029 7.901092855 7.058088578 7.661570462 7.096474248 -M35 7.382251907 7.139407828 7.857512652 7.462846928 7.306268513 7.905484788 7.606826359 7.328367788 7.685565916 7.366769518 7.40474118 7.192462895 7.135783334 7.344864268 7.1113669 7.526067366 7.697330688 7.28080258 7.61601217 7.382010419 6.889976979 7.855883592 7.450950793 7.182138917 7.571507872 7.379680153 7.374173097 7.375555676 6.940577197 6.641422751 7.238971349 7.901094175 7.058089898 7.661571782 7.096475568 -M36 6.597718851 5.914934887 6.653274158 6.231061807 6.283036446 6.977458858 6.571754927 6.228298273 6.791290327 6.183203772 6.675141194 6.463634746 6.196730784 6.414369187 5.990801383 6.648467564 6.663049631 5.796284059 6.632299947 6.486838542 6.00645214 6.576534143 6.156730995 6.398710586 6.508012496 6.518695944 6.248916334 6.362549473 5.852178879 5.139848505 5.998432532 6.622231289 5.355974331 6.410890692 5.547039643 -M37 7.517711463 6.719156754 7.494683249 7.358768868 7.246093342 7.790902537 7.251198609 7.033187743 7.535256247 7.039045313 7.607219313 7.384771556 7.294734178 7.564500228 7.046423508 7.547932189 7.545035416 7.211139778 7.569731041 7.233193188 6.545060953 7.630629003 7.492139968 7.409746618 7.466724933 7.537362236 7.152982131 7.397679384 6.976733255 6.181897021 6.901433163 7.873541294 7.024038446 7.494279637 6.814561346 -M38 7.098829874 5.462550025 6.444675168 6.244562201 6.649678903 6.987536291 6.39635912 6.063376662 6.696378116 6.135378584 6.793197052 6.766025692 6.590181173 6.598507823 6.28175532 6.74897065 5.834362392 5.406252869 6.147082152 5.814385133 0 5.415091837 5.946751302 5.879687421 0 6.013571264 5.308490425 6.597863245 6.344562629 0 5.314888095 6.377640568 6.000588459 6.194699063 0 -M39 6.696602285 6.066928872 6.681310082 6.360248916 6.414273317 6.830720049 6.588136911 6.284742456 6.810881097 6.394460364 6.652164155 6.323559536 6.282455568 6.481526786 6.133278716 6.610992289 6.690703973 6.044391903 6.683307372 5.956826673 5.411191543 6.709580168 6.371590234 6.144851121 6.396748445 6.474421907 6.345913497 6.393524146 5.947589416 0 5.92884528 6.714303086 5.614917515 6.398675056 5.550485315 -M40 6.696602285 6.066928872 6.681310082 6.360248916 6.414273317 6.830720049 6.588136911 6.284742456 6.810881097 6.394460364 6.652164155 6.323559536 6.282455568 6.481526786 6.133278716 6.610992289 6.690703973 6.044391903 6.683307372 5.956826673 5.411191543 6.709580168 6.371590234 6.144851121 6.396748445 6.474421907 6.345913497 6.393524146 5.947589416 0 5.92884528 6.714303086 5.614917515 6.398675056 5.550485315 -M41 7.572783905 6.494220913 6.531430188 7.848662505 7.895631926 7.04587611 6.673771059 6.525412376 6.851043086 6.829804634 7.16845765 8.144666653 6.93330929 6.989842933 7.256712249 7.766676327 6.776880648 6.827794527 6.834512191 6.09167696 6.42041613 7.429010636 7.061369849 7.877946108 7.265606394 7.362408861 6.652672846 8.220108088 8.171166381 6.442018845 6.401918338 6.666272772 8.116455865 7.748976747 6.032060453 diff -r da272496b32d -r fa173e12e185 tests/example2/sampleMetadata.tsv --- a/tests/example2/sampleMetadata.tsv Sat Jul 30 12:31:20 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,36 +0,0 @@ -SampleMetadata sampleType batch -S01 sample b1 -S02 sample b1 -S03 sample b1 -S04 sample b1 -S05 sample b1 -S06 sample b1 -S07 sample b1 -S08 sample b1 -S09 sample b1 -S10 sample b1 -S11 sample b1 -S12 sample b1 -S13 sample b1 -S14 sample b1 -S15 sample b1 -S16 sample b1 -S17 sample b1 -S18 sample b1 -S19 sample b1 -S20 sample b1 -S21 sample b1 -S22 sample b1 -S23 sample b1 -S24 sample b1 -S25 sample b1 -S26 sample b1 -S27 sample b1 -S28 sample b1 -S29 sample b1 -S30 sample b1 -S31 sample b1 -S32 sample b1 -S33 sample b1 -S34 sample b1 -S35 sample b1 diff -r da272496b32d -r fa173e12e185 tests/example2/variableMetadata.tsv --- a/tests/example2/variableMetadata.tsv Sat Jul 30 12:31:20 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,33 +0,0 @@ -variableMetadata dif fdr -M3 -0.469598769 0.063086612 -M10 -0.063628643 0.315771988 -M11 -0.697261858 0.209791121 -M12 -0.588344593 0.001577964 -M13 -0.343004533 0.250507227 -M14 -2.219289285 1.97E-08 -M15 0.030757698 0.910798894 -M16 -0.747461944 5.01E-06 -M17 -0.286537624 0.001892552 -M18 -0.885431157 1.04E-05 -M19 0.187900872 0.29407044 -M20 -0.380318795 1.45E-05 -M21 -0.629177764 1.45E-05 -M22 -0.629177764 1.45E-05 -M23 -0.427685269 0.008854478 -M24 -0.432893949 0.038019521 -M25 -0.148654908 0.063086612 -M26 -0.148654908 0.063086612 -M27 -0.002316076 0.934470808 -M28 0.129128281 0.06778519 -M29 0.350747778 0.000241288 -M30 -0.416669803 0.290326414 -M32 0.053347786 0.778041009 -M33 -0.196928252 0.007607341 -M34 -0.008517556 0.778041009 -M35 -0.008517556 0.778041009 -M36 -0.20658562 0.357286582 -M37 -0.252496703 0.04700957 -M38 0.206059368 0.869733945 -M39 -0.019861914 0.448032667 -M40 -0.019861914 0.448032667 -M41 -0.416669803 0.290326414 diff -r da272496b32d -r fa173e12e185 tests/input/dataMatrix.tsv --- a/tests/input/dataMatrix.tsv Sat Jul 30 12:31:20 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,16 +0,0 @@ -dataMatrix HU_017 HU_028 HU_034 HU_051 HU_060 HU_078 HU_091 HU_093 HU_099 HU_110 HU_130 HU_134 HU_138 HU_149 HU_152 HU_175 HU_178 HU_185 HU_204 HU_208 -HMDB03193 76043 412165 44943 27242 436566 173175 242549 57066 559869 3732 339188 471368 262271 127285 451270 212500 79673 NA 891129 43907 -HMDB01101 30689 6877586 52217 3158 10789748 229568 4763576 3878773 976436 831937 608298 1605075 72021 442510 1107705 1464339 31250 2724553 72900 32742 -HMDB10348 47259 544877 60885 34582 529874 168264 176500 76457 610110 16262 279156 524468 451573 591487 433529 161069 214392 13781 1580343 39315 -HMDB59717 357351 1030464 301983 67604 306862 1028110 1530493 270027 1378535 289677 808334 1132813 871209 895435 715190 1563158 784738 146195 994336 239030 -HMDB00822 483755 579287 1132413 157113 1577570 1469735 1085454 477909 814755 245417 610681 763706 2406336 827531 992508 569605 355321 150259 1334200 271010 -HMDB13189 2644620 727587 1661412 619181 136278 2755434 593863 837865 3526136 2003278 1608814 3446611 1941527 113937 3132404 2893445 2092753 1034666 1517319 841661 -HMDB00299 250551 1046138 456162 159386 1013302 808657 614370 250403 768004 242085 504108 1014041 1362408 1057660 1110050 566050 411886 142233 1992420 284775 -HMDB00191 560002 771533 575790 392284 888498 785428 645785 591569 960658 910201 639437 1092885 1409045 2292023 1246459 1945577 710519 773384 1061418 622898 -HMDB00518 34236 58249 85944 NA 342102 129886 175800 13154 230242 NA 440223 315368 10657 419508 48673 28361 514579 23108 867108 73831 -HMDB00715 1252089 2547452 905408 371059 4983588 5140022 2658555 814523 2558923 859466 4184204 3865723 3236644 2615560 3820724 3577833 2295288 625924 7517724 1341900 -HMDB01032 2569205 26023086 1604999 430453 8103558 26222916 257139 675754 59906109 263055 31151730 18648127 14989438 1554658 20249262 5588731 871010 15920 9120781 44276 -HMDB00208 747080 13420742 595872 1172376 7172632 3143654 4059767 1433702 5593888 5402629 2477288 3346077 4230072 7621236 8960828 10335722 7037373 1574738 3359238 2540044 -HMDB04824 374028 1144386 539206 178517 1046190 959381 605191 310260 1253319 477259 477995 825691 1157093 1089284 1411802 1020206 782673 346761 1824553 387811 -HMDB00512 53304 319783 280560 85009 1333877 556003 590779 209285 342532 198512 569970 525240 246282 1140422 542345 1171008 827723 222953 438839 85554 -HMDB00251 368600 616555 94936 622468 180988 293988 352855 767894 268331 167246 310918 1248919 577184 10985 335711 403815 80614 63393 454489 616061 diff -r da272496b32d -r fa173e12e185 tests/input/sampleMetadata.tsv --- a/tests/input/sampleMetadata.tsv Sat Jul 30 12:31:20 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,21 +0,0 @@ -sampleMetadata injectionOrder mode age bmi gender -HU_017 2 pos 41 23.03 M -HU_028 7 pos 41 23.92 F -HU_034 9 pos 52 23.37 M -HU_051 20 pos 24 23.23 F -HU_060 24 pos 55 28.72 F -HU_078 34 pos 46 25.18 M -HU_091 42 pos 61 26.12 M -HU_093 43 pos 53 21.71 M -HU_099 46 pos 23 21.3 M -HU_110 53 pos 50 20.9 F -HU_130 63 pos 33 26.06 M -HU_134 67 pos 48 22.89 M -HU_138 68 pos 42 21.88 M -HU_149 72 pos 35 19.49 F -HU_152 75 pos 26 17.58 F -HU_175 87 pos 35 21.26 F -HU_178 88 pos 60 32.87 F -HU_185 95 pos 42 21.09 F -HU_204 104 pos 31 29.06 M -HU_208 106 pos 27 18.61 F diff -r da272496b32d -r fa173e12e185 tests/input/variableMetadata.tsv --- a/tests/input/variableMetadata.tsv Sat Jul 30 12:31:20 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,16 +0,0 @@ -variableMetadata name -HMDB03193 Testosterone_glucuronide -HMDB01101 p-Anisic_acid -HMDB10348 Dehydroepiandrosterone_3-glucuronide -HMDB59717 Glu-Val -HMDB00822 p-Hydroxymandelic_acid -HMDB13189 3-Indole_carboxylic_acid_glucuronide -HMDB00299 Xanthosine -HMDB00191 L-Aspartic_acid -HMDB00518 Chenodeoxycholic_acid -HMDB00715 Kynurenic_acid -HMDB01032 Dehydroepiandrosterone_sulfate -HMDB00208 Oxoglutaric_acid -HMDB04824 N2,N2-Dimethylguanosine -HMDB00512 N-Acetyl-L-phenylalanine -HMDB00251 Taurine diff -r da272496b32d -r fa173e12e185 tests/multivariate_tests.R --- a/tests/multivariate_tests.R Sat Jul 30 12:31:20 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,166 +0,0 @@ -#!/usr/bin/env Rscript - -args <- commandArgs(trailingOnly = F) -script.path <- sub("--file=","",args[grep("--file=",args)]) -library(RUnit) -library(ropls) - -############# -# CONSTANTS # -############# - -exaDirOutC <- file.path(dirname(script.path), 'output') - -################### -# LOAD DATA FRAME # -################### - -load.df <- function(file) { - file.exists(file) || stop(paste0("No output file \"", file ,"\".")) - return(read.table(file = file, header = TRUE, sep = "\t", stringsAsFactors = FALSE)) -} - -############################# -# CALL MULTIVARIATE WRAPPER # -############################# - -call.multivariate.wrapper <- function(params) { - - # Set program path - prog <- file.path(dirname(script.path), '..', 'multivariate_wrapper.R') - - # Set arguments - args <- NULL - for (a in names(params)) - args <- c(args, a, params[[a]]) - - # Call - call <- paste(c(prog, args), collapse = ' ') - retcode <- system(call) - if (retcode != 0) - stop("Error when running multivariate_wrapper.R.") - - # Get output - out <- list() - if ('ropls_out' %in% names(params)) { - load(file = params[['ropls_out']]) - out[['ropLs']] <- ropLs - } - if ('sampleMetadata_out' %in% names(params)) - out[['samDF']] <- load.df(params[['sampleMetadata_out']]) - if ('variableMetadata_out' %in% names(params)) - out[['varDF']] <- load.df(params[['variableMetadata_out']]) - - return(out) -} - -######## -# MAIN # -######## - -## Create output folder -##--------------------- -file.exists(exaDirOutC) || dir.create(exaDirOutC) - -# Define data sets -tesArgLs <- list(input_pca = c(respC = "none", - predI = "NA", - orthoI = "0", - testL = "FALSE"), - input_pcaGender = c(respC = "none", - predI = "NA", - orthoI = "0", - testL = "FALSE", - parMahalC = "gender"), - input_plsdaGender = c(respC = "gender", - predI = "NA", - orthoI = "0", - testL = "FALSE"), - input_oplsAge = c(respC = "age", - predI = "1", - orthoI = "1", - testL = "FALSE"), - input_oplsdaGender = c(respC = "gender", - predI = "1", - orthoI = "1", - testL = "FALSE"), - sacurine_pca = c(respC = "none", - predI = "NA", - orthoI = "0", - testL = "FALSE"), - sacurine_pcaGender = c(respC = "none", - predI = "NA", - orthoI = "0", - testL = "FALSE", - parMahalC = "gender"), - sacurine_plsAge = c(respC = "age", - predI = "NA", - orthoI = "0", - testL = "FALSE"), - sacurine_plsdaGender = c(respC = "gender", - predI = "NA", - orthoI = "0", - testL = "FALSE", - .chkC = "checkEqualsNumeric(getSummaryDF(outLs[['ropLs']])[, 'Q2(cum)'], 0.584, tolerance = 1e-3)"), - sacurineTest_pls = c(respC = "age", - predI = "2", - orthoI = "0", - testL = "TRUE", - .chkC = "checkEqualsNumeric(outLs[['samDF']][181, 'age_PLS_predictions'], 40.82252, tolerance = 1e-5)"), - sacurineTest_opls = c(respC = "age", - predI = "1", - orthoI = "2", - testL = "TRUE", - .chkC = "checkEqualsNumeric(outLs[['samDF']][181, 'age_OPLS_predictions'], 40.28963, tolerance = 1e-5)"), - sacurineTest_plsda = c(respC = "gender", - predI = "2", - orthoI = "0", - testL = "TRUE", - .chkC = "checkEquals(outLs[['samDF']][181, 'gender_PLSDA_predictions'], 'F')"), - sacurineTest_oplsda = c(respC = "gender", - predI = "1", - orthoI = "1", - testL = "TRUE", - .chkC = "checkEquals(outLs[['samDF']][181, 'gender_OPLSDA_predictions'], 'F')"), - sacurine_oplsAge = c(respC = "age", - predI = "1", - orthoI = "1", - testL = "FALSE", - .chkC = "checkEqualsNumeric(outLs[['varDF']][1, 'age_OPLS_VIP_ortho'], 0.3514378, tolerance = 1e-7)"), - sacurine_oplsdaGender = c(respC = "gender", - predI = "1", - orthoI = "1", - testL = "FALSE"), - example1_plsda = c(respC = "traitment", - predI = "3", - orthoI = "0", - testL = "FALSE", - .chkC = "checkEqualsNumeric(nrow(outLs[['ropLs']]@modelDF), 3, tolerance = 0.5)"), - example2_pca = c(respC = "none", - predI = "NA", - orthoI = "0", - testL = "FALSE")) - -# Add file information for each dataset -for(tesC in names(tesArgLs)) - tesArgLs[[tesC]] <- c(tesArgLs[[tesC]], - dataMatrix_in = file.path(unlist(strsplit(tesC, "_"))[1], "dataMatrix.tsv"), - sampleMetadata_in = file.path(unlist(strsplit(tesC, "_"))[1], "sampleMetadata.tsv"), - variableMetadata_in = file.path(unlist(strsplit(tesC, "_"))[1], "variableMetadata.tsv"), - sampleMetadata_out = file.path(exaDirOutC, "sampleMetadata.tsv"), - variableMetadata_out = file.path(exaDirOutC, "variableMetadata.tsv"), - ropls_out = file.path(exaDirOutC, "ropls.bin"), - figure = file.path(exaDirOutC, "figure.pdf"), - information = file.path(exaDirOutC, "information.txt")) - -# Run tests on each dataset -for(tesC in names(tesArgLs)) { - print(tesC) - args <- as.list(tesArgLs[[tesC]]) - args[['.chkC']] <- NULL - outLs <- call.multivariate.wrapper(args) - if(".chkC" %in% names(tesArgLs[[tesC]])) - stopifnot(eval(parse(text = tesArgLs[[tesC]][[".chkC"]]))) -} - -message("Checks successfully completed") diff -r da272496b32d -r fa173e12e185 tests/sacurine/dataMatrix.tsv --- a/tests/sacurine/dataMatrix.tsv Sat Jul 30 12:31:20 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,110 +0,0 @@ - HU_011 HU_014 HU_015 HU_017 HU_018 HU_019 HU_020 HU_021 HU_022 HU_023 HU_024 HU_025 HU_026 HU_027 HU_028 HU_029 HU_030 HU_031 HU_032 HU_033 HU_034 HU_035 HU_036 HU_037 HU_038 HU_039 HU_040 HU_041 HU_042 HU_043 HU_044 HU_045 HU_046 HU_047 HU_048 HU_049 HU_050 HU_051 HU_052 HU_053 HU_054 HU_055 HU_056 HU_057 HU_058 HU_060 HU_061 HU_062 HU_063 HU_064 HU_065 HU_066 HU_067 HU_068 HU_069 HU_070 HU_072 HU_073 HU_074 HU_075 HU_076 HU_077 HU_078 HU_079 HU_080 HU_081 HU_082 HU_083 HU_084 HU_085 HU_086 HU_087 HU_088 HU_089 HU_090 HU_091 HU_092 HU_093 HU_094 HU_095 HU_097 HU_098 HU_099 HU_100 HU_101 HU_102 HU_103 HU_105 HU_106 HU_107 HU_108 HU_109 HU_110 HU_112 HU_113 HU_114 HU_115 HU_116 HU_117 HU_118 HU_119 HU_120 HU_121 HU_122 HU_123 HU_124 HU_125 HU_126 HU_127 HU_129 HU_130 HU_131 HU_132 HU_133 HU_134 HU_135 HU_136 HU_137 HU_138 HU_139 HU_140 HU_142 HU_143 HU_144 HU_145 HU_146 HU_147 HU_148 HU_149 HU_150 HU_152 HU_154 HU_155 HU_156 HU_157 HU_158 HU_159 HU_160 HU_162 HU_163 HU_164 HU_166 HU_167 HU_168 HU_169 HU_170 HU_171 HU_172 HU_173 HU_174 HU_175 HU_177 HU_179 HU_180 HU_181 HU_182 HU_183 HU_184 HU_185 HU_186 HU_187 HU_188 HU_189 HU_190 HU_191 HU_192 HU_193 HU_194 HU_195 HU_196 HU_197 HU_198 HU_199 HU_200 HU_201 HU_202 HU_203 HU_204 HU_205 HU_206 HU_207 HU_208 HU_209 -(2-methoxyethoxy)propanoic acid isomer 3.019766011 3.81433889 3.51969148 2.56218265 3.781921607 4.161073524 3.199174022 3.378109516 3.26452758 3.787490017 5.36371403 3.202345706 3.980345369 3.020293232 5.083462878 3.388718935 3.445549982 1.27650453 3.738547491 1.253594534 3.232847813 4.559559002 4.075948481 2.570748216 4.117811641 5.038208548 4.394350472 3.665845239 3.42296993 3.74546685 3.110957103 4.252742233 4.296284046 2.995377877 3.389971588 5.349114655 5.813374487 4.304743135 1.435768568 5.369591232 3.809431106 3.0110849 1.321147859 3.401176446 3.506978677 5.24237122 3.416889621 3.415584225 3.887678774 3.555974489 3.710985751 4.232236312 3.803661779 4.379572071 3.938310455 1.376325833 3.390271579 5.215817481 4.351838419 3.714724817 3.529736242 3.862848205 3.383427403 3.661146136 4.112188079 4.249731699 4.765467314 3.51532253 4.155850086 4.045784307 4.222815204 4.168351191 4.21782555 3.612098315 3.073157836 4.235420499 3.820636952 2.797679916 3.136688731 3.665614604 4.154569098 4.299336631 3.559309507 2.996742676 3.480758857 4.034741661 3.856739467 2.852684744 3.651373844 3.759574346 3.95537384 2.849099312 3.398179811 3.984515153 3.597414226 3.290898684 4.179746804 4.943696911 1.555387577 3.60408986 1.301552667 3.640714337 3.9838544 3.827632696 4.969533288 3.504223072 2.927962237 4.011233932 3.846480069 3.945182011 3.444671991 3.617341684 4.433665852 3.758001601 3.117921102 3.604887175 3.827127682 1.270341972 4.661967452 3.058563173 4.718036674 3.77969937 4.41111843 3.735829951 3.867366105 3.377810236 4.174630078 4.051745447 4.354188592 3.522532268 3.278058138 3.375142493 4.201257373 3.531025311 4.104608416 3.308431289 3.645655442 5.077657223 1.307713092 4.169713633 3.588749002 3.785980907 3.237049946 4.089354447 3.881406873 3.732585337 4.054073292 4.137363308 4.493012079 4.930648019 3.399303204 3.372649157 3.808510752 3.912572116 4.87526109 3.423336878 4.817034951 3.574103433 3.392706279 3.640266302 3.918027353 2.984720403 4.912949546 3.391126097 3.496992454 4.454290676 3.679442656 4.082141098 3.901748493 4.459292151 3.658028576 3.61865837 1.347192548 3.156817506 4.088827883 3.68482537 3.739437875 3.62621039 3.861325975 1.321648909 4.186987285 3.748127215 4.208859398 -(gamma)Glu-Leu/Ile 3.888479324 4.277148905 4.195649235 4.323759965 4.629328558 4.412266289 4.175236737 4.635271487 3.847144646 3.871586241 4.417740636 4.328564559 4.02953783 4.152376569 4.292682632 4.531347748 4.453076004 4.6291358 4.113221891 4.150947299 4.124072576 3.901047415 4.024811926 4.181515516 4.181368916 3.876389846 4.704956128 4.21159738 4.336920642 4.38187405 3.899552672 4.061643136 4.379398702 3.828154643 4.197557784 4.015019635 4.401325613 3.802961064 4.191430823 4.033966081 4.629557057 4.036365226 4.074358075 4.298537585 4.137887914 4.081451184 4.144428558 4.474804847 4.241676991 4.079688597 4.45979395 4.312246611 4.350598142 4.237664342 4.527419561 4.124084771 4.514244811 4.64306131 4.271454952 4.36397192 4.576486505 4.237029245 4.513324715 4.270510804 4.421063705 4.458245195 4.627969047 4.509811626 4.056176501 4.422448169 4.366316747 4.490622041 4.159146755 4.536378752 4.383857835 4.510287241 4.167334552 4.174861594 4.601433234 4.567295355 4.112488727 4.449374592 4.330871255 4.472058257 4.195670651 2.547586072 4.22097707 4.163925573 4.241035139 4.473772748 4.686731124 4.432171235 4.16038834 4.451110819 4.494920147 4.634499027 4.219155766 4.107579555 4.445377608 4.349982397 4.075422576 4.31829832 4.382325565 4.41358207 4.4568619 4.366357751 4.656853062 4.497583009 4.520452157 4.45554842 4.126441435 4.044901635 4.288916503 4.515312542 4.23005449 4.376616455 4.177676375 4.371806218 4.386378049 4.554152454 4.403703398 4.330703662 4.406347983 4.486475242 4.131251075 4.651977512 4.402084046 4.361771196 4.152777225 3.943570151 4.297440518 4.279994571 4.097546435 4.610586253 4.260938685 4.308325701 4.193526735 4.352079905 4.140745724 4.571828123 4.304399418 4.207251762 4.289434556 4.472756151 4.184599722 4.269607998 4.542199089 4.28525399 4.372047511 4.271733348 4.709122005 4.570667623 4.645108019 4.023056063 4.285770646 4.244340956 4.097054014 4.329710306 4.048329564 4.300926436 4.394476465 4.229841587 4.640003432 4.510502463 4.49765051 4.676359915 4.311101927 4.346944282 4.390929252 4.369701086 4.400757756 4.264071507 4.424354235 4.346125608 4.716491956 4.439047008 4.522890301 4.464620988 4.535947877 4.340933235 4.279162069 4.523763202 4.675880567 -1-Methyluric acid 3.869005757 3.837704025 4.102253758 4.53851996 4.178828862 4.516804994 4.180262737 4.036363075 4.29539342 4.39843134 4.529621208 4.110273903 3.739690888 3.783864332 4.126845744 4.512252909 4.310715632 3.876092627 4.5382435 4.400064971 4.405030617 4.576459192 4.607787677 4.199167663 3.811003723 4.553639696 4.086069055 3.982201933 4.061318954 3.884658556 4.388323909 4.433052936 4.303166583 3.850169946 3.663065812 3.928415194 4.442538201 3.723141617 4.320960083 3.868372811 4.278357531 3.931399948 4.394283723 4.191055566 4.015202218 4.451980882 4.013951422 3.746775861 3.947264897 4.424307688 4.440758471 4.080269187 4.026487851 4.448598045 4.50241562 4.185972984 4.347490309 4.307373715 3.930847424 4.449523817 4.735564676 4.355485393 4.44730007 4.261056169 3.984921096 3.695941443 4.262191156 4.385303993 4.438472061 4.331046708 4.823313661 4.465264163 4.084509398 4.554347486 4.26722868 4.20965944 4.165127819 4.77198565 4.206803554 4.438913725 4.373420662 4.496138427 3.856337995 4.538461252 3.73115281 4.271259447 4.233785487 4.243157325 4.617232016 4.709315012 3.453508227 4.049015989 3.840057964 4.612430619 3.766373797 4.591914026 4.199031236 4.308091252 4.224613455 4.807463081 4.014286513 3.280255087 4.029210425 4.479174189 4.241599707 4.515289394 4.471915472 4.570944429 4.251272306 4.596509423 4.2977884 4.424861011 4.301318819 4.313461316 4.371944102 4.288667814 4.446679482 3.932538017 4.407016342 4.369669037 4.28004355 3.297853384 4.398635009 4.583136658 4.380968695 4.36390834 4.434536613 4.432712941 4.560693661 4.759913511 4.219084518 4.361073776 4.503982338 3.784593694 4.477545231 3.850359954 4.68348388 2.662181085 4.718988601 4.102906315 4.392549368 4.423742606 4.582072605 3.630752653 4.859354755 4.355740885 4.900985415 4.567816307 4.898479707 4.454348708 3.839674974 4.257669308 3.794147563 4.326475355 4.348360167 4.432015659 4.529324069 3.913853716 3.777678946 4.78389024 3.97543424 4.031952376 3.813277842 3.414198616 4.164712015 4.079598029 3.238936288 4.258033235 4.678921556 4.183286887 3.323589951 4.328859696 3.742993009 4.672722618 3.97039066 3.789260832 3.847149987 4.654270418 4.235271882 4.617247195 4.475160306 4.360622075 4.190382227 -1-Methylxanthine 3.717258956 3.776851289 4.291665208 4.432216078 4.117359884 4.562051669 4.253087207 3.937694218 4.07128411 4.469453919 4.49764343 4.125096956 4.158616259 3.747657308 4.110164142 4.501070536 4.194719856 3.827925381 4.597539049 4.457819085 4.380920344 4.61981642 4.676615044 4.196067515 3.974259027 4.559835 4.062946123 3.839137596 3.912728389 3.738233471 4.383899236 4.408831223 4.246963978 3.807884374 3.340923823 4.024747325 4.45071532 3.675607889 4.280048842 3.973393044 4.353071085 4.017880056 4.467425724 4.108250444 3.98494054 4.377914817 3.738491158 3.565305684 3.865676726 4.309873284 4.472338053 3.848630923 4.045115345 4.328511452 4.500614773 4.155400977 4.39624587 4.321422633 3.992728016 4.470462089 4.737869502 4.392065917 4.546971152 4.050148879 3.788451056 3.211686468 4.175976015 4.256400205 4.488599419 4.336682808 4.823789899 4.494926636 3.847901256 4.458712813 4.236256907 4.153200985 4.231200685 4.811483812 4.063299933 4.472696463 4.328163572 4.513468938 3.772097818 4.538945508 3.30840287 4.226454037 4.156192857 4.287751671 4.583349551 4.722035141 4.316924553 4.085991725 3.959883467 4.549628588 3.542714311 4.540416704 4.167810843 4.381165428 4.223181752 4.822021587 4.32130313 2.694186083 3.929434012 4.402786086 4.231094166 4.364250731 4.383958629 4.645389513 4.155038069 4.586560661 4.376099254 4.513208105 4.245774401 4.272030227 4.365149093 4.179011675 4.399339843 3.856714699 4.268492041 4.332470507 4.00564268 2.817325291 4.413911031 4.536731659 4.205212138 4.452975667 4.618490572 4.429968084 4.573270407 4.889518527 4.050952184 4.352439712 4.65087298 3.468679301 4.488476532 3.89014596 4.7135781 3.225433772 4.772797873 4.110744482 4.337320441 4.445975513 4.714429798 3.544884608 5.092044037 4.367010672 4.975799887 4.431701776 4.937211032 4.349899864 3.667337583 4.056684453 3.609138436 4.423802223 4.401733884 4.508995674 4.500112742 3.967633245 3.859919235 4.729830725 3.911008167 3.977956628 3.741390882 3.137538537 4.309154588 4.06180723 3.418850577 4.196678738 4.672770748 4.15730105 2.749731915 4.24945651 3.592576776 4.717844658 3.906095974 3.594897645 3.847913791 4.693313202 4.1945088 4.612080805 4.459744366 4.357491415 4.209774566 -1,3-Dimethyluric acid 3.535461262 3.932581047 3.955376494 4.228491474 4.005544905 4.320581555 4.013865361 3.666724547 4.570381584 4.686482839 4.442089338 4.00906691 3.198911937 3.702778441 4.059331521 4.719267494 4.35239842 3.638961641 4.340513379 4.415213618 4.143482382 4.554092216 4.841897653 4.018662697 4.11013597 4.435338893 4.173841745 3.500046825 3.910175218 3.776445747 4.211320787 4.677791062 4.456304565 3.842990684 3.596449511 3.90278158 4.391664312 3.32944846 4.104350152 4.13774184 4.291891051 3.966725852 4.331607272 4.400939733 4.138128682 4.544795231 4.077609223 3.489006397 4.111269243 4.30790584 4.403463536 4.154601205 3.966873309 4.462060144 4.623939426 4.283646108 4.435652259 4.28711223 3.946339587 4.415669201 4.712400966 4.281408837 4.58368653 4.168365877 3.575031244 3.551973507 4.444643961 4.646473161 4.293853359 4.397658414 5.002172217 4.606453577 3.981214721 4.662710784 4.300286665 4.198236941 4.07769813 4.655290259 4.465476468 4.394372232 4.285404344 4.411250372 3.798698983 4.61969759 3.436564807 4.335265933 4.093751714 4.204482484 4.90038848 4.775732932 3.140600055 3.78182915 3.756559161 4.847256417 3.409133437 4.651272055 4.324683148 4.42535901 4.155374668 4.854366731 4.408416748 2.419214922 3.729881565 4.669381278 4.165641976 4.523536945 4.630965109 4.737408273 4.320295901 4.798007619 4.307316974 4.41918487 4.436520855 4.403887335 4.468039756 4.243672761 4.286572538 3.950548159 4.514956853 4.667219589 4.140606955 2.431676864 4.390701057 4.593296925 4.392804128 4.440356787 4.695108976 4.370928699 4.833067512 4.666683032 4.162739499 4.64392046 4.322519677 3.430301948 4.487336536 3.875425888 4.910834327 0.599641675 4.760466421 4.162707184 3.569821505 4.540350713 4.494474707 3.536814157 4.771297038 4.38313722 4.745349743 4.604235215 4.873802198 4.630135007 3.868843776 4.514266695 3.404195294 4.334259162 4.292046144 4.30287387 4.397143544 3.753656396 4.498580403 4.77115931 3.530034835 3.71304327 4.246996283 2.77016062 4.070320494 4.079316381 3.567098397 4.536291909 4.61043751 4.338026754 2.486308067 4.324914649 3.484586723 4.790234734 3.675000339 3.729555376 3.809869829 4.753736238 4.379127281 4.815899485 4.451929569 4.229554203 4.146196553 -1,7-Dimethyluric acid 3.325198822 4.025125167 3.972904281 4.109927073 4.024092147 4.32685618 4.197503911 3.997385046 4.459222667 4.636227778 4.420607029 3.945387493 4.25456669 4.131751075 4.048240614 4.427084584 4.146700265 3.377914646 4.459927064 4.349967505 4.087973085 4.483969656 4.495590599 3.818919353 4.302240019 4.394897151 4.298906704 3.703873611 3.913014438 3.937758149 4.355411274 4.6474585 4.389388243 3.832382894 3.817644551 4.035339385 4.328021888 3.671127042 4.349959467 4.169638997 4.219619346 4.322466695 4.34171365 4.187333936 4.268704692 4.297634468 4.201335591 3.804794141 4.134833036 4.341790701 4.376674196 4.125612259 3.87228714 4.297557604 4.312266601 4.299669257 4.408604532 4.000500035 4.154798527 4.311867797 4.565385637 4.305788765 4.530812445 4.22891051 3.815321914 3.4441312 4.187325612 4.483070413 4.503241588 4.284143905 4.766331272 4.520393709 3.791837124 4.487740885 4.343909557 4.089572119 3.821966923 4.65797315 4.474110959 4.43532289 4.16504335 4.476002097 3.879963175 4.413856388 3.345885663 4.371999698 4.082776003 4.145991373 4.564423725 4.423733307 3.503519373 3.865595371 4.124190694 4.685241686 3.444237446 4.523257363 4.39260327 4.607290219 4.353793102 4.761828968 4.518176923 2.163307758 4.163861868 4.566116389 3.959585588 4.049110456 4.521903613 4.50678045 4.355648415 4.701394212 4.290950695 4.277043087 4.538649434 4.334818188 4.271792797 4.014470895 4.556842564 3.967742871 4.368406512 4.564251065 3.985579648 2.759871231 4.409372504 4.379120848 4.159415835 4.331086214 4.242505447 4.313252017 4.651901973 4.785003062 3.925523446 4.469381782 4.433972994 3.4169402 4.501501586 4.028060275 4.836630262 3.244070182 4.577253288 4.181600124 4.547534408 2.839126384 4.711853027 4.009473759 4.819487895 4.305366823 4.747031087 4.205072593 4.940625952 4.539526502 3.984691731 4.381926955 3.507204213 4.360509083 4.55150832 4.404508772 4.486945743 3.727156246 4.019582594 4.775668757 3.777262289 4.114762699 4.159060888 2.638533639 4.284002092 3.977698 3.766492496 4.286871561 4.593320506 4.239927223 2.426748206 4.007362269 3.460572841 4.492864092 3.751305227 3.694703177 3.905566729 4.494405047 4.17254668 4.442710028 4.520598632 4.43895914 4.099095764 -2-acetamido-4-methylphenyl acetate 4.204754369 5.181858021 3.885679615 4.237914873 1.852994393 4.08068096 4.378655209 3.954104505 4.257704386 3.481900872 4.359334581 4.190780444 4.207212329 4.006990646 4.122870209 3.826902064 4.528368527 4.809730336 5.01538777 4.204697176 3.943419885 4.592455086 4.233076886 2.087977253 3.918253783 3.974957753 3.914812238 4.552178208 4.451459789 4.118236855 4.407493061 4.07387897 4.097586584 4.122564648 4.553495461 3.69674312 4.255931238 4.390154919 4.905184651 3.872156968 4.591283189 4.03586327 4.077002761 4.301386369 2.824425848 4.604272227 4.216319597 4.824775989 4.506770536 4.371755917 4.545632539 4.142422527 3.559730096 4.657566867 4.19246623 4.192391794 4.109052293 3.924438511 4.298091994 4.251218748 4.387445001 4.484052916 4.191487148 4.484741195 4.579868448 3.846091491 4.421678763 4.625427013 4.828889033 4.440887624 4.631682911 4.441164886 4.80656985 3.965987708 4.264889918 4.032613215 4.161369494 4.396891812 4.470114514 3.558332433 3.602714558 4.65406568 4.247915974 4.21470253 3.679898834 4.366544159 4.567982037 4.601002532 4.643655961 2.938055512 2.792946955 4.281278726 4.218627503 4.498343261 3.917366256 4.535112143 4.430967663 4.427217216 4.666577449 4.553871987 4.782272613 4.491546517 4.00023114 4.526811455 4.776329561 4.274720394 4.64895875 4.541337995 4.479996057 4.357458209 3.901187851 3.947001729 4.498837309 4.707525953 4.253546768 4.08453658 4.472385643 4.132050014 4.468058862 3.823215741 4.759228316 4.365270368 4.616853468 4.131956326 4.271961803 3.9079323 3.913860007 3.428155613 4.175638229 2.440543936 4.686472331 4.29531576 4.999270325 4.148608798 4.813925156 4.382689301 4.647067155 4.677953419 4.445722319 4.364495384 3.91633816 4.883832838 4.456177905 4.253328093 4.38928714 3.674417107 4.284504145 4.098569234 4.901800428 4.808331987 4.267059913 4.458888371 3.433280461 4.463491852 4.644050109 4.390649702 4.255130645 4.329093273 4.236368734 3.274905606 5.211479804 4.17802318 4.38755781 3.8939541 3.541473621 4.181840474 3.587742575 3.014278632 4.358245904 4.560378948 4.266306028 4.617655223 4.677735713 4.652596669 4.007108847 3.87593389 3.856115346 4.336053419 3.690396943 4.956675526 5.439831006 4.581057371 2.740433904 -2-Aminoadipic acid 4.080203824 4.35924574 4.249110618 4.231404241 4.323679299 4.244484932 4.123676821 4.262412224 4.163466826 4.143000611 4.287074542 4.180458777 4.1594218 4.091647817 4.406471146 4.211600312 4.310607376 4.998189223 4.50111645 4.372088244 4.274448934 4.761239318 4.040922353 4.395299373 4.350773089 4.247528647 4.343348689 4.424388086 4.213386208 4.16223373 4.149022111 4.287490359 3.919010052 4.08476233 4.422012149 4.191709573 4.310697502 4.133889325 4.405931304 3.947185614 4.151500331 4.13567836 4.380458873 4.169295762 4.065228768 4.280539554 4.455652199 4.339999355 4.462118671 4.264785362 4.290890259 4.335997952 4.644885616 4.217126962 4.384343259 4.36058507 4.340773023 4.38335829 4.210965344 4.174439234 4.568349481 4.454956874 4.296990791 4.52671481 4.096754718 4.72245046 4.519578541 4.21091423 4.166382229 4.407948351 4.734350167 4.588259557 4.55547504 4.498365796 4.210377278 4.404159224 4.315613227 4.214565197 4.14803883 4.418738226 4.414545721 4.289342093 4.252080088 4.287176282 4.569559653 4.344858253 4.169117434 4.308331645 4.109202981 4.180070648 4.572879199 4.397143071 4.481817442 4.614158811 4.228295812 4.449162282 4.205797419 4.479857319 4.484869922 4.390072816 4.423985504 4.290078425 4.469676552 4.243668508 4.347302049 4.642942407 4.622160832 4.33527645 4.394745669 4.245996277 4.207045333 4.212462896 4.273611553 4.3315668 4.33624573 4.323785125 4.376502318 4.384982029 4.677595881 4.386377638 4.544411014 4.354096843 4.411129155 4.397893071 4.307591978 4.266146911 4.328884728 4.271774608 4.456988959 4.45762652 4.485017846 4.475255007 4.436700217 4.311810671 4.450521569 4.415196344 4.552559986 4.38616773 4.37475152 4.272854147 4.418854401 4.211057275 4.227996157 4.320237325 4.289287063 4.378445365 4.586721642 4.600102101 4.7176115 4.287556192 4.415612524 4.564363922 4.169629332 4.365700355 4.506519884 4.279765628 4.175661147 4.176404023 4.488150773 4.225008322 4.947737368 4.622446845 4.46916043 4.834765326 4.316873597 4.46109412 4.250900805 4.31868279 4.687598237 4.557094514 4.198296767 4.164133654 4.28794234 4.20965854 4.313946634 4.259804328 4.398241568 4.237182176 4.44449416 4.566543054 4.454333566 4.477071372 4.43878969 -2-Hydroxybenzyl alcohol 4.560048648 3.158211998 4.290525486 3.644975587 4.095923132 4.428005291 3.88499543 2.29778171 4.704974715 3.658760562 3.656477698 4.168804205 3.711944592 3.904652936 4.111157534 4.279858699 3.923353919 4.311867641 4.028314927 4.557703567 4.287144157 4.069471989 4.893828836 4.013607577 3.507905893 4.333678863 3.89459861 4.02412563 4.020083362 4.034488459 4.242125384 3.563240594 3.996013737 3.921309113 4.139503394 3.944281095 4.46156869 3.978545611 4.672541048 3.926295988 4.203867112 3.828954417 4.089618139 4.396806624 3.067822773 4.229983809 4.155646675 3.400932219 4.433665419 2.634994356 4.240799527 4.072921786 4.139679903 4.350358684 3.7626697 4.665998376 4.372318256 3.917742285 4.075061875 4.383152906 4.413278189 4.609186357 4.378055554 4.088685263 4.549663466 4.192065438 4.68436394 4.557940768 4.390917367 4.037437456 4.850394393 4.353939636 4.547985133 4.370049098 4.564564956 4.596620322 4.520063507 4.625226353 3.757839127 4.288969955 4.329637216 4.338164487 4.178126136 4.406185041 3.007329748 4.060415841 4.529066532 4.525370963 4.599014588 4.765397486 2.824725457 4.213619898 3.565303799 4.29505462 4.209089394 3.935998869 3.681101751 4.418612724 4.285210851 4.50630078 4.301597631 4.450625575 3.191602378 4.436999415 4.035582593 4.80850997 4.508459046 4.369458293 4.004500442 4.716731628 4.381859325 4.614910359 4.637106597 4.060114275 4.450228765 4.272617759 3.640454361 3.378201177 4.198882214 1.977465551 4.295226139 4.295171134 4.353293385 4.616337784 4.372491233 4.016837996 4.225155776 4.411995661 4.332202094 4.861532898 4.314233983 4.601705143 4.486330554 4.567821018 4.575673556 3.910397416 3.852770568 4.149195035 5.344458036 4.445461616 4.42462981 4.132994954 4.565942657 3.274135467 4.654402543 4.175516272 4.626791699 4.509199498 4.939665842 4.44981347 3.824309322 4.168505625 3.963852297 4.419850134 4.371012521 4.272009562 4.698059237 4.344210176 3.765686265 4.827299705 3.676429585 3.417514191 4.122657655 4.124856321 2.875089837 4.138392274 3.447675466 4.447590759 3.462105504 4.313842945 3.982114746 4.104399648 3.359908159 4.626051268 3.870093037 4.129591957 3.532087016 4.544045928 4.147465065 3.991142461 4.189870376 3.766040725 4.201575095 -2-Isopropylmalic acid 3.466915892 3.942746313 3.539600259 3.152084457 4.490115602 4.156566875 3.919985176 3.824098897 4.177213837 3.3844456 4.059153929 4.361120067 3.206617961 3.889866941 3.011189135 4.859806742 4.118075697 4.999192435 3.249595203 3.634741156 5.096587998 4.44855343 4.13923224 2.581143091 4.430137007 3.768505152 4.696166424 3.164801249 3.527828973 3.813924179 4.000036595 3.238868105 4.408431097 3.93479592 3.084878897 3.498853423 4.87973726 2.780197782 3.788743441 3.336824826 3.84435935 2.818999629 4.189967716 4.412636601 4.070540911 4.801183226 4.233796978 4.653738517 4.366911703 4.183739882 4.997714383 3.615954044 3.401716018 3.526549117 4.119038383 4.500387313 4.062024419 4.162840206 3.44622448 3.785973037 3.860028815 3.71449037 4.905836242 3.915342732 3.034086017 4.548200751 4.560199161 4.606279963 3.630274451 4.231277529 3.927293653 3.259768911 4.18460959 3.979968727 3.863120475 5.139586321 3.866847323 4.36501917 4.701745545 3.837659751 3.175484712 4.544247852 4.018089048 3.419662492 3.715483311 4.740375577 4.35244614 3.459696158 4.588552904 4.076238082 4.31827308 3.658062486 3.676050686 4.220905856 3.637527974 3.962733601 3.803317696 3.43834458 5.066575808 3.25812093 3.154525105 3.397809604 3.69446916 4.525503852 3.423843078 4.029514344 3.896920721 4.683480877 4.33900512 4.629673397 4.301504835 4.576005403 4.64053805 3.472172061 3.43463972 3.803074053 3.792908564 3.954036122 4.032096686 4.375847256 3.274796374 3.974972098 4.45191124 4.261829829 4.343466789 4.047214784 5.153651205 4.80632967 3.671289738 3.769872345 3.585447838 4.111962221 3.975529214 3.69600546 3.685840625 4.722091697 4.282435724 4.013156313 3.339737546 3.882687099 3.499164095 3.856764327 3.646046863 4.494961273 4.194740728 4.40772563 5.000085357 3.841394258 5.19536541 3.909236303 4.674248223 4.091861895 3.047766966 3.619307572 4.238540028 3.858539397 4.206177447 3.334717577 4.020591252 4.17037437 3.36012684 4.336168386 3.979004426 3.950026694 4.216565961 4.00814167 3.923565461 4.02819114 4.583162258 3.918460666 4.188141737 3.934739415 3.542028654 3.858110904 3.845868791 3.712030185 3.776361813 3.943491628 4.360785384 4.495457192 4.320291731 4.894338254 4.470101336 -2-Methylhippuric acid 4.297716111 3.833793453 4.199261935 3.865259684 4.27122307 3.831930196 3.818268219 4.116614977 4.010124405 3.714125936 4.115347599 3.961512201 3.957246738 3.708261546 3.938108327 3.585296042 4.670860491 4.433260463 4.398469758 4.391785113 4.553186135 4.256565483 4.264486294 4.151369453 3.447717355 3.934395944 4.507601862 3.95956944 3.933408609 3.980383757 3.502999183 4.939482589 4.044485714 3.892022065 3.951354604 3.983911984 3.947184099 4.63006946 3.884871408 3.998942554 4.347038864 4.182268298 3.948766443 4.184655164 4.212668004 4.309528857 3.816587234 4.0644408 4.165350452 4.481438304 4.042294659 4.147446761 4.426169445 4.257760914 4.021172232 4.003365512 4.948525362 4.544622146 3.602858497 3.889584867 3.983138009 4.501376333 3.869808826 4.545920554 4.123038392 4.34212305 4.530950101 4.43857144 3.919128791 3.940697976 4.64943189 5.095099802 4.36473686 4.249491077 4.149394266 4.186380076 4.055368016 4.011216201 4.084230559 4.346414823 4.281721483 4.614819872 4.338826511 4.29926333 3.743496813 4.241357813 4.078367914 3.861133558 4.121344973 4.562870544 4.348932673 3.624094604 4.087846928 4.537479368 3.863327986 4.071390937 3.77291017 4.174750099 4.424984845 3.871664187 4.500272657 4.48216485 4.330528929 4.083827957 4.412975616 4.328061791 4.142474086 4.364016103 4.164240994 4.104539509 3.322190336 4.635438162 3.93488456 4.535661851 3.761744189 3.959208715 4.908909163 3.782016898 3.885410808 3.736046989 4.20502311 4.272754895 4.175378203 5.175702408 4.054672629 3.750379595 4.084868478 4.447462572 4.334471742 4.421616074 4.178299866 4.044490362 4.489016612 3.679110535 4.226552038 5.067355568 4.046114506 4.906024903 4.132194578 5.105177869 4.296475729 4.411679055 4.716501819 5.562505717 5.231592691 5.00944987 5.183815021 4.744007384 5.131478717 4.720548082 5.092624352 4.332976025 4.043335601 3.954211363 4.407216374 3.962732214 4.738078193 4.620976423 4.458225654 4.738988167 4.026354025 3.79041055 4.74056905 4.569042269 3.864793714 3.795689112 3.79925269 4.269908611 4.121515177 4.335103647 4.174135543 4.726121343 4.171182786 4.172055679 4.107050591 4.126756833 4.344034805 4.17845154 3.898080214 4.146697033 4.800618192 4.303678123 4.160976713 -2,2-Dimethylglutaric acid 3.799720356 4.19234167 4.146923616 4.233270149 4.755177497 4.33359873 3.891446712 4.534533975 4.367026531 4.381289604 4.107586527 4.230240118 4.063755827 4.270807068 4.510079979 4.280862199 4.219704662 4.024367485 4.177300067 4.524498726 4.228861417 4.599861229 4.252800851 4.419432548 4.100124233 4.283157663 4.448106469 4.217831408 4.184473098 4.376709915 4.752424734 4.443911851 4.529302716 3.80252268 4.129401036 4.16205046 4.34989951 5.249317385 4.089484641 4.043603325 4.305852041 4.148035084 4.20502496 4.468851489 4.289426312 4.272295429 4.587612782 4.603389065 4.379275831 5.08040087 4.34428522 4.665401 4.198540731 4.102976532 4.466339156 4.270545578 4.281858526 4.022179788 4.131678302 3.927403769 4.51153176 4.371961455 4.213380167 4.465299268 3.8988482 4.468517398 4.300360552 4.266470795 3.947081116 4.253037724 5.082887866 4.366971536 4.544129266 4.631167063 4.27224641 4.145264013 3.983343246 4.186249864 4.451611443 4.439933671 3.812199127 4.246498838 4.4466049 4.316700326 4.781731494 4.376821127 4.287628897 4.129890271 4.271188722 4.606776999 4.298733971 4.119793246 4.006587626 4.695235857 4.483149864 4.546877353 4.452230082 4.249916841 4.466011216 4.452661293 4.560812329 4.357251794 4.424346499 4.595007499 4.175085391 4.433839992 4.3930925 4.166249065 4.431192967 4.376702929 4.135984845 4.116866539 4.120679858 4.623401333 4.343793021 4.12807302 4.387708946 4.429037785 4.624485081 4.709736476 4.964646527 4.157678102 4.125803218 4.241305881 4.777696635 4.550950215 4.59379683 4.096208317 4.519870211 3.969381268 4.038186601 4.322471701 4.487434402 4.309441177 4.213801811 4.349486548 4.273827232 4.38961721 4.581010651 4.342064859 4.307414087 4.178775018 3.891456053 4.379908667 4.073768443 4.371209543 4.856217675 4.010278329 4.171709828 4.292175377 4.325313847 4.562633718 4.467594947 4.00641086 4.308923107 4.257518931 4.214263417 3.977058879 4.112625113 4.575768793 4.450577739 4.152831435 4.200451496 4.84149328 4.53443006 4.695069251 4.23483713 4.288991234 4.447872376 4.412384279 4.155046879 4.368462184 4.208306346 4.235477288 4.477394796 4.590931183 4.086511012 4.515310656 4.508231393 4.458355493 4.242826455 4.49623813 4.72165729 -3-Hydroxybenzyl alcohol 3.502957774 4.37005344 3.990813876 4.151259694 4.373424905 1.446237099 4.161600951 4.175691412 4.333414623 3.604361103 4.065173022 4.006826358 1.461689692 4.13795343 4.602938611 4.222632361 4.319823555 4.316176185 4.269907832 4.534762218 4.153499163 4.10214145 4.401083783 3.934819522 2.028952173 4.321014602 4.115158824 4.265450073 4.577106624 4.142287421 4.149935257 3.538985431 4.370772628 4.268322134 4.5926159 3.885258881 4.102971952 4.406897858 4.364355743 3.634262194 4.219106648 3.822422953 4.260249769 4.317807956 4.145613567 4.401864966 4.049213519 4.526431094 4.50786395 4.195686667 4.067248022 4.410006161 4.247739127 4.303036753 2.173602806 4.014347205 4.218573826 3.537467365 4.599249281 4.175812371 4.351761446 4.231685955 4.424586839 4.287510139 3.975306937 4.692682014 4.179834473 4.503376733 3.311708012 4.578732737 4.385102357 4.314520963 4.125838357 4.479133531 4.46955627 4.003779176 4.112515583 4.506980766 3.979520648 4.274323163 3.889963267 4.054525089 4.115934645 4.367254214 4.285880176 2.88142351 4.096926546 4.380551338 4.48989385 3.909933371 4.13189412 4.430486308 4.301280432 3.924391049 2.827751579 4.638346155 4.788764056 4.422116492 4.674092109 4.489413152 4.724655219 4.405152483 1.895924882 4.356968124 4.340176265 4.145353144 4.22929387 4.690595594 4.298471423 4.366117064 4.07300047 3.691901485 4.285242728 4.164826432 3.896317933 4.226588036 4.125816075 4.095323167 4.462737269 4.182535188 4.142440097 4.307814228 4.709650498 4.198763236 3.326949452 4.329735042 4.701274919 4.276780082 4.09082314 4.505710513 4.350430521 4.53598643 4.144759609 4.513096348 4.685830842 4.206386157 4.401494989 4.737557199 4.92663871 4.621228875 4.353757039 4.586052291 3.79749106 4.034759555 4.34184398 4.471941024 4.679330072 4.027062558 4.633137723 4.692113349 4.299337881 4.068138114 4.387968577 4.155694173 4.085336615 4.216048591 4.265717193 4.055107708 4.251726374 4.865189209 2.161266079 1.812776667 4.326405273 4.210519323 4.2431862 4.126390858 4.40889654 4.288048599 4.540105436 4.39776926 3.506129745 4.189687624 4.381284025 4.042624639 4.474057517 5.070073987 4.331236991 4.128685412 4.50050995 4.198684423 4.630386117 4.654391839 4.738578802 -3-Hydroxyphenylacetic acid 4.672720846 4.4901268 4.416154519 3.960911838 4.247531995 4.164327383 4.551696241 3.97076971 4.509400273 3.901836572 4.310386326 3.890507196 4.473985754 4.722715169 4.041185417 4.331662639 4.149130556 4.071424564 4.229220456 4.453683631 4.310652705 4.711755245 3.856335932 3.722110443 4.741444318 4.276859446 3.744626121 4.298471885 4.453581851 4.39554904 3.993151227 4.090969053 4.500995276 4.238006463 4.649282925 4.616411023 4.004764048 4.419401321 4.61221155 4.215638883 4.414913091 4.085800961 4.027523791 4.225935655 3.468941823 4.749085556 4.39732342 4.212266341 3.83069882 4.499428321 3.951047407 4.437529897 4.048802092 4.653477606 4.42048527 4.854533429 4.023638585 3.496824975 3.529906571 4.409303207 4.433968287 4.264683959 3.619605722 4.094002922 4.420971526 3.685798825 4.092457963 4.10923496 4.329052515 4.580414324 4.788555795 4.169624788 4.654683585 3.779403617 4.3394696 4.186621499 4.165309238 4.869200767 4.183131957 4.505150559 3.798975978 3.806090181 4.208331966 4.369916721 3.254837697 4.402221248 3.231459827 3.686985756 4.27618879 4.095623329 4.709402452 4.593703683 4.49665137 3.950837023 4.208066831 4.559783577 4.09040745 3.41014983 4.535189439 3.941470789 4.25623356 4.236771749 4.399764525 4.789858584 4.46658037 4.471473651 4.046312906 4.849314122 4.464463747 3.704428233 3.636665064 4.139049953 4.244400408 4.601692747 4.554710299 4.621043515 3.86539871 4.069201653 4.567997614 4.347322629 3.838764508 4.856407463 4.723997078 3.511308344 4.656239923 4.010489198 4.681764087 4.280630633 4.463404841 3.461376927 3.924501661 4.444886098 4.924413258 4.525255575 4.272571037 4.319151407 4.291472452 4.180640668 4.813613901 3.856781561 4.480897809 4.720040059 4.186164847 3.947689136 4.352622862 4.296767545 4.998691411 4.246827981 4.478351356 4.68038648 4.23622685 4.218245034 3.815163083 3.913666177 4.404550329 4.361462218 4.030009795 4.022334821 4.518821575 4.019780386 4.346452205 4.442889478 4.484854993 3.686499085 4.304278698 4.417984212 4.340139275 3.656849559 4.28529015 4.697373086 4.361999557 4.071701227 4.282727521 4.224352263 4.433077975 4.020273428 4.185461334 3.948778016 4.101459239 3.968214317 4.527180261 4.883937474 4.903423427 -3-Indole carboxylic acid glucuronide 3.548979394 4.344955331 4.174502666 4.688053299 3.276676449 4.206904567 4.771924437 4.740428773 4.076126378 4.234849569 4.315856984 4.42137969 4.17965253 4.544166547 3.636839072 4.204447492 4.394264893 4.24335178 4.741652638 2.907372616 4.236049199 4.465815064 4.196500055 4.347369598 4.185065277 3.716964358 4.249850905 4.330259728 4.356803051 4.221954347 4.051334933 4.10951734 3.872225597 4.217915728 2.948928545 4.414903926 4.237104511 4.140369855 3.90399322 3.927478574 4.198768443 4.248876378 3.892735753 4.137070809 4.006318039 2.924668139 4.402515116 3.782733464 2.82947231 4.393197826 4.076544064 3.674636766 4.275261027 3.327424035 4.853757457 4.100832155 3.477201085 4.44959175 4.408133437 4.36592118 4.324796729 2.545024709 4.30570518 4.335971694 4.321949661 4.578466484 4.090408012 4.440428732 4.17607172 4.292501129 3.129553715 4.050977157 4.26856917 4.457114802 4.216856465 3.554486681 3.863587919 4.255577882 4.423725882 4.428418909 3.821875999 4.11367142 4.337553787 3.119405434 4.260702366 3.312039595 4.109719672 4.797506086 4.321943121 4.233675401 4.153268517 4.329446034 4.435889021 3.600232558 3.669269569 4.335654212 4.265966454 4.246827355 4.461573544 4.296277145 3.065586259 4.408140368 4.44649887 4.039571264 4.280040744 4.291259853 4.376228963 4.364924896 4.282753228 4.554501375 3.939403376 4.181652502 4.203271713 4.430622815 4.305206562 3.939873589 3.874323344 4.251637365 4.053833577 4.316671786 4.615966181 4.345570355 4.310854757 4.220822475 4.119071482 4.32486217 4.320312515 4.075631684 2.865296862 4.037026916 4.29517541 4.351658917 4.145150049 4.652210697 4.184330762 4.245888144 4.579376613 4.409887182 4.194192022 4.130063877 4.465816561 4.274176642 4.210028089 4.329325588 4.028962576 3.93600548 4.332990246 3.764249607 4.505433955 4.090088423 4.242462819 4.304032965 4.283208372 3.9012552 4.620580231 4.399790714 4.347395352 4.155054377 4.333239455 4.225075639 4.800076302 4.386136963 4.371775466 4.246973219 4.384927964 4.10825041 4.071014009 4.686165579 4.597570003 2.683604211 4.469529051 4.086926142 4.195227868 4.206733025 4.328314358 4.350808963 4.254593625 3.922181571 4.27161118 3.574158953 4.329430429 4.369302543 4.286557033 -3-Methyl-2-oxovaleric acid 3.956109582 4.062869743 4.420564858 4.146151946 4.351114234 4.341493999 4.25114372 4.696322137 3.83399325 4.139277624 4.217707219 4.654425551 3.926207795 3.910270523 4.428326978 4.341312422 4.328824046 4.663658646 4.241869629 4.215471125 4.15762763 4.350581938 4.052565093 4.338432606 2.164714777 4.067598819 3.891002615 3.895416207 4.091738469 4.320906852 3.565483575 4.281548234 4.472513403 3.722208464 3.834262143 3.943208528 4.392378403 4.563657906 4.376786133 4.301294709 4.175999548 3.506407981 3.968028443 4.373155374 4.283629864 4.200790126 4.092219364 4.133175373 3.920090012 3.649362953 4.518742785 4.017656111 4.362624333 4.278503991 4.343710436 4.576152994 4.087294682 4.607182584 4.539837962 4.381309975 4.615523116 4.095589017 4.608870554 3.88530618 4.410913899 4.37165786 4.449444491 4.321594347 3.315632 4.403590821 4.565594124 4.413600788 4.41941824 4.591421008 4.452729512 4.541426359 4.076411711 4.567071891 4.388988213 4.5506408 4.22775919 4.320009706 4.469884215 4.425905864 3.955203774 4.357524813 4.103526401 4.339566101 3.96599517 3.820411615 3.944625483 4.248451963 3.874312711 4.620726366 4.72559325 4.635963845 4.123508426 4.573368141 4.652007981 4.20681848 4.376135531 4.144775043 4.316029591 4.323048824 4.442121374 4.067993461 4.203714012 4.178974156 4.466630084 4.563818778 3.92902137 4.195917503 4.222037205 4.584675698 4.617336426 4.494100027 3.950509653 4.410928213 4.158973281 4.616802951 4.417535769 4.415141496 4.470069762 4.602413831 4.190076692 4.536826659 4.121456995 4.53806738 3.972929806 4.018768682 4.168477982 4.521909181 3.547025587 4.036158025 4.18736304 3.939023119 3.753266461 4.446536253 4.5092509 4.705890938 4.278187216 4.355888393 2.909561091 4.404364282 4.145713835 4.245693071 4.67542521 4.192429739 3.968655734 4.306019467 4.588296597 4.186277331 4.503354565 4.323767975 4.0719231 4.179038778 4.0778433 4.583135788 3.697087637 3.992550542 4.113428677 4.216892818 4.794812965 4.435993054 3.902553618 4.174137338 4.173702368 4.314891818 4.086786698 4.427232603 4.366568212 4.117092893 4.421819612 4.136736129 4.276374753 4.345454483 4.114463473 4.253379305 4.321193012 4.488845993 3.947477862 4.460427565 4.342697186 -3-Methylcrotonylglycine 4.204464698 4.055143765 4.14809497 4.193129846 4.225719751 4.127074465 4.103336743 4.225448498 3.904234939 3.94232418 4.423787376 4.278320668 4.194748157 4.044521946 4.411209619 4.038121416 4.348551513 4.52912785 4.839488626 4.493140379 4.211723992 4.684327087 4.179692695 4.127424334 4.178495202 3.842876175 4.321372488 4.052981495 4.183403917 3.941508017 4.168870802 4.361500973 4.143430227 4.104063703 4.381286083 3.863367336 4.040132521 4.274003917 4.21381908 3.663488215 4.423888139 4.213950632 4.119900155 3.898918034 3.839954042 4.287789646 4.294271376 4.263095071 4.401838015 4.476488912 4.251172472 4.282048334 4.313249647 4.395180342 4.398671503 3.614752007 4.333134396 4.671442832 4.230918214 4.340691032 4.352519256 4.509243031 4.187300943 4.668849096 4.602181912 4.679271076 4.438960639 4.416745773 4.011701566 4.311648933 4.50932991 4.637426435 4.506270054 4.616910199 4.38600183 4.286931711 4.332916475 3.961139013 4.274801885 4.388284355 3.958098748 4.223533257 4.317207309 4.360337818 4.342839115 3.587617671 3.956047156 4.368429427 4.410493134 4.335836363 4.462518926 4.189731075 4.050093076 4.697175687 4.540230053 4.538955599 4.025882478 3.833821604 4.477488307 4.405061036 4.242007917 4.453576906 4.630525793 4.245935097 4.548353382 4.337492584 4.450603502 4.562491769 4.14267008 4.170732329 3.630183439 3.927080303 4.349143586 4.744933513 4.23557111 4.331268243 4.077593319 4.289207244 4.563351495 4.532282648 4.290656919 4.523253117 4.485981365 4.582982979 4.339964701 4.194069813 4.351277135 3.995833082 4.3673905 4.07356114 4.630468813 4.285108136 4.232087089 4.340869491 4.595634314 4.435185876 4.233268893 4.305539467 3.926284575 4.205904918 4.302032238 4.713304 4.290332985 4.578524487 4.858087851 4.61166802 4.35750003 4.402636497 4.706946409 4.344601186 4.498795814 4.571215149 4.373280462 4.268513962 4.482838737 4.652116957 4.481216263 4.347919334 4.651231493 4.562998891 4.508041429 4.177179275 4.437261725 4.504838923 4.357207295 4.414256032 4.282859073 3.848887826 4.569927252 4.680841851 4.578390642 4.052933847 4.531072423 4.533602767 4.296428325 3.821542684 4.710922299 4.04738229 4.121745201 4.178401605 4.774725121 4.632197058 4.485803556 -3,3-Dimethylglutaric acid 4.223994451 4.486961239 4.137063024 4.200239029 4.569052298 4.195226443 3.928428448 4.398111469 4.477726771 4.231028753 4.259191383 4.236527395 3.842022029 4.236760998 4.272755245 4.446509024 4.331235778 4.253683368 4.380888669 4.353332721 4.197688317 4.619576804 4.364526206 4.209663683 4.1881105 4.28967549 4.405320266 4.02018626 4.289619949 4.315973811 3.964389276 4.275385951 4.23823965 4.027437667 4.292310287 4.409746291 4.276160396 4.16977214 4.461294622 3.975853312 4.136691736 4.224158977 4.334757042 4.066569871 4.461451105 4.31623956 4.476118383 4.691952301 4.533628857 4.243975651 4.236787131 4.271200094 4.262009925 4.298576999 4.403414494 4.40237992 4.204862948 4.138665903 4.302679662 3.759237685 4.636537894 4.082255129 4.125460013 4.363751157 3.744447735 4.542968521 4.241157101 4.060841489 4.382820095 4.067492368 4.853112015 4.334695646 4.476312501 4.345076441 4.338817999 4.061684464 3.915114466 4.388279428 4.363470921 4.461400368 3.861509986 4.052339476 4.298716985 4.303473469 4.675768044 4.84397278 4.104708782 4.469723762 4.015182158 4.538760259 4.357647849 4.416183213 4.2606853 4.691393272 4.305784173 4.655477444 4.499526101 4.310810023 4.420564856 4.425133175 4.815105141 4.250256074 4.411911837 4.516089423 4.003569545 4.289097055 4.391915882 4.132356636 4.378888039 4.364889082 4.042546902 4.154819149 4.561032161 4.536066844 4.363186132 4.377852902 4.244712626 4.138050861 4.700666879 4.901810052 4.924416725 4.127692373 4.336790786 4.468874966 4.293339008 4.685017562 4.539658775 4.148376253 4.542924615 4.189946528 4.151688511 4.373758567 4.494191322 4.792693157 4.134575648 4.424163133 4.310917664 4.492178757 4.639322891 4.210931845 4.036359523 4.484102337 4.043609793 4.220532643 4.389779903 4.445841944 4.70654342 4.105193859 4.516347829 4.366061344 4.280233154 4.354147804 4.210143393 3.977506199 4.420911615 4.376419877 4.037961321 4.036758099 4.078368455 4.424304802 4.356009986 4.284951494 4.326973477 4.667656079 4.638851669 4.793321348 4.716987183 4.337003095 4.187603841 4.649158324 4.160762644 4.190743391 4.030722751 3.957914084 4.409050177 4.604899241 4.095623617 4.524058077 4.281717053 4.601315139 4.501784065 4.577002318 4.679023519 -3,4-Dihydroxybenzeneacetic acid 3.400453527 4.366694586 3.965742094 4.121298479 4.373746741 2.320550279 4.155087233 4.166003141 4.288844874 3.527081163 4.087601772 3.83941092 1.4428604 4.07828042 4.614126918 4.352865062 4.362276741 4.292730992 4.355644021 4.535898446 4.171274894 4.092492957 4.406894362 3.902789058 2.887021931 4.300850021 4.166401275 4.271747779 4.467376172 4.136900025 4.0939363 3.6478244 4.351900033 4.267288241 4.618268347 3.94343261 4.111790335 4.389125526 4.323078207 3.812178008 4.260296134 3.793783955 4.266652023 4.25075863 4.165339479 4.399128428 4.051848535 4.565938736 4.541826911 4.147504426 4.076819249 4.420949361 4.26206994 4.316080317 1.630670608 4.047552918 4.257935115 3.680710833 4.588435235 4.218595892 4.269395076 4.288908631 4.469354529 4.312870354 3.921149689 4.753437615 4.101728659 4.509294615 3.793871231 4.521745027 4.451931818 4.28627721 4.140160047 4.515708686 4.517028663 3.980845917 4.114089642 4.495974651 4.001853979 4.261429547 3.868196419 4.13746299 4.566332539 4.347346865 4.292850768 2.915021531 4.085065022 4.366252519 4.284599635 3.965654009 4.115871497 4.44955108 4.296315005 3.912451345 2.978119426 4.654718528 4.80429937 4.365144373 4.582728781 4.492280681 4.719274146 4.445232689 3.621648934 4.333640183 4.332530037 4.170880281 4.210891373 4.712798998 4.250079151 4.321374496 4.064095229 3.593633375 4.224129166 4.155013328 3.882297396 4.248763998 4.051245995 4.100269032 4.438241214 4.237909144 4.267540499 4.33483205 4.748587155 4.5228978 2.811576812 4.341741128 4.502339992 4.222792969 4.055269517 4.666280796 4.355340533 4.436736054 3.31102734 4.40000333 4.622409486 4.287823774 4.376750217 5.009557966 4.941270403 5.043833511 4.385725676 4.614337752 3.972776489 4.104578853 4.295092327 4.289815583 4.659721561 4.211160963 4.844752171 4.78787171 4.755273597 4.102565901 4.322781461 4.125510721 4.008490615 4.356043834 4.35414034 4.406781795 4.162585575 4.791855302 3.036066943 2.910924904 4.428201464 4.228056694 4.30140338 4.095299539 4.471035684 4.293040242 4.614028362 4.329826649 3.311804477 4.230916526 4.324650918 3.918639723 4.375159781 4.860022574 4.323752663 4.019973598 4.574970578 4.234485623 4.515669832 4.410269225 4.664951607 -3,5-dihydroxybenzoic acid/3,4-dihydroxybenzoic acid 4.494137556 4.11802084 4.284273559 4.11824787 4.077463029 4.107162683 3.826772088 4.248928073 4.559851332 3.685253548 4.313732951 3.827369623 3.728988315 3.805395447 3.933624607 3.800998621 4.118473478 3.880411853 4.438077349 4.276377226 3.8857113 4.167690568 4.584571612 4.285849549 3.940075433 4.484562815 4.118566411 4.014156468 4.571263565 4.292501459 4.294036919 4.121694167 3.931389642 4.396498618 4.269192292 3.783484495 4.26711309 4.393563183 4.772591028 3.329114305 3.867683205 3.290769245 4.571153679 4.136408212 4.020422071 5.052166557 4.046812184 4.023754228 4.383728136 3.852105514 4.795892303 4.080139907 4.207531411 4.049061391 4.12456187 4.408350966 4.444472249 3.292129559 4.425441704 4.031583942 4.819585441 4.013106754 4.25417306 4.529661106 4.653088261 4.426961616 3.60831389 4.343848816 4.857776127 4.845988308 3.846131839 4.254953484 4.091166509 4.29920802 4.543111046 4.313915304 4.14579985 4.587859501 3.959822658 5.146347318 4.32680681 3.840946691 4.345820501 3.854781873 4.355970131 3.855826276 4.087002844 4.611434603 4.291965694 3.96914335 3.999288516 4.788976987 4.257131641 4.065690706 4.233160816 4.313470673 4.161492226 4.411647145 4.138981981 4.378335041 4.358598789 4.570131858 4.001930539 4.223620588 4.273880257 4.441037467 4.089375912 3.83618004 4.02267456 4.191616778 4.318386904 4.598599321 4.009319723 3.982401847 4.571752994 4.066429179 4.080516138 4.668447172 3.988691212 3.975488152 3.808331844 3.971362846 4.510148397 4.466740132 5.10476336 4.478954978 4.313689807 4.255669056 4.340241944 4.903116143 4.624094488 4.819499609 4.937943894 4.434234567 4.387249502 4.55934006 4.817008286 4.515447738 3.88453049 3.849804191 4.507394812 4.154634826 4.690467764 4.590421992 4.827672921 4.392136761 4.379836973 4.914118647 5.211092172 4.474585185 5.021738731 3.806880093 4.13419859 4.68124109 4.322069821 4.546384036 4.791683133 4.175266232 4.080163651 4.792890513 4.497010908 4.013518235 4.144770429 3.592244738 5.041721545 3.67646823 4.211380244 4.573072789 5.64780865 4.545946544 4.335388577 4.254991615 4.657523117 4.679560712 4.025768422 4.755688114 4.515715981 4.270872721 4.176130612 3.898349768 4.41049841 4.22624615 4.580002794 -3,7-Dimethyluric acid 4.233819668 3.596650747 3.954021738 3.995038988 3.908515001 4.72060297 3.763223501 4.283161127 4.720718327 4.122026419 3.809710012 4.389594052 4.428302993 3.147436562 3.885685117 4.387075686 4.635101143 4.400658339 4.159732752 4.790743125 4.07033603 4.003527465 4.287021884 1.383567399 3.302388516 4.958002076 3.984321529 4.108395077 4.544899485 4.833998354 1.540616732 4.524293139 4.340068406 1.194265667 4.299306303 4.38244021 4.491749111 1.68838143 4.660634596 3.304030673 3.785955614 1.317827313 4.050496697 3.949964541 4.255978348 4.349155358 1.412001152 4.965487428 4.070255509 4.523685708 1.069508355 4.315146238 3.400765104 4.603886929 4.463336698 3.456543371 4.177057784 3.655054961 3.745985138 4.587734941 4.986658811 4.102672879 3.96341199 4.379605861 4.722250377 3.855110531 4.37259197 4.263296094 3.775578775 4.714168539 5.032114685 4.044701612 4.405183801 4.887925919 4.407420143 4.404972861 3.456411511 4.191139051 4.379515672 4.475276099 3.606635868 3.956478999 4.550430071 4.391365983 3.441136101 4.186086739 4.396105031 3.490233977 4.304671052 4.625879294 4.084001355 3.365622613 3.545970697 4.387696203 4.018167804 4.655106236 4.57488379 4.361717325 4.093973649 4.128848496 3.879626672 3.568675858 4.802552286 4.753253743 3.611644019 4.159493692 4.10963911 4.408943088 3.891643962 4.999201682 3.645211464 4.024172829 3.90126422 4.42409331 4.020759552 4.553610257 4.232421125 3.683252707 4.979139807 4.2854478 4.200072874 3.863459278 4.570950784 4.923713225 5.032177976 4.154009297 4.034867213 4.255791263 4.841916446 4.113248453 4.483454203 4.625247948 3.871753491 4.548389506 3.962707211 3.729274523 4.998226873 3.068024101 4.121057403 3.917579864 4.298218099 4.533291834 4.028820256 5.012636779 4.142225365 3.829981463 4.271257701 4.304216507 4.07599008 4.659205177 4.667170494 4.399322964 4.608305748 3.747654281 4.091481368 3.892756382 4.524930588 3.621537529 3.133751862 4.873938824 4.716057294 3.64731765 4.250641299 4.229273016 3.923502331 4.513761671 4.172227083 4.566648188 4.012111966 4.807527283 3.863335845 3.850150472 4.639140762 4.627430545 4.934139844 3.944413469 3.792999612 4.238126072 3.742845522 4.463311908 4.358035063 4.207611713 4.272498789 -4-Acetamidobutanoic acid isomer 2 4.046984191 4.218430715 3.995719199 4.006450055 4.564357484 4.193067575 4.084182572 4.182949167 4.317084732 4.095378812 4.23009087 4.187882902 3.921403537 4.053804758 4.28655102 4.184982328 4.381222132 4.513639307 4.120956724 4.436384942 4.089348744 4.530976983 4.247661363 4.050937541 3.990693948 4.213626932 4.325045895 4.021074071 4.37338749 4.457348259 3.660512479 4.231404112 4.257446942 3.892403931 4.395069333 4.231695253 4.285512962 3.868051455 4.320013842 3.617975305 4.237931025 4.01779192 4.267510074 4.405452469 4.035392914 4.442477311 4.28471817 4.485183307 4.461169616 4.138522051 4.310405953 4.489559655 4.174591494 4.479224904 4.194314745 4.382179221 4.278955617 4.130442352 4.36933243 4.284318066 4.312723721 4.410047215 4.410251484 4.356425933 4.40005141 4.587860397 4.539085169 4.458173474 4.119064298 4.447864488 4.824213764 4.279746508 4.548438294 4.516965 4.371431058 4.196533581 4.213155537 4.184238244 4.438623217 4.422029871 4.230809179 4.279322149 4.322546573 4.524856567 4.272673778 4.390835975 4.235396425 4.190286383 4.494926116 4.294850109 4.075211675 4.066563229 4.1042014 4.426711184 4.417301054 4.391005538 4.487588308 4.554249981 4.670753138 4.376841626 4.541686374 4.45418927 4.208695927 4.804347023 4.359958553 4.409789546 4.45732835 4.386920214 4.361857422 4.453072644 4.092556977 4.246376892 4.584191677 4.332113847 4.383618537 4.347307185 3.860424588 4.386759974 4.489257507 4.508129904 4.664500778 4.412255722 4.329691011 4.339267111 4.487241812 4.145107063 4.396650385 4.204874882 4.507990816 4.249760026 4.4285681 4.267440501 4.143883681 4.513200429 4.510367478 4.123903317 4.48239156 4.435355273 4.400960313 4.406412486 4.323763901 4.189530409 4.007890679 4.345290597 4.034261611 4.343940542 4.433892835 4.274703332 4.374078083 4.303829572 4.33960832 4.439257188 4.253818293 4.044539459 4.225287465 4.252018922 3.999896842 4.223827489 4.098096911 4.321441404 4.473316493 4.271209646 4.48296281 4.464778809 4.213264144 4.331730705 4.42795216 4.446038221 4.532517908 4.452793759 4.374463204 4.216498296 4.285912086 4.257342785 4.376601689 4.404927726 4.537615253 4.418529505 4.277338191 4.467103706 4.408705883 4.328763816 4.444397594 -4-Acetamidobutanoic acid isomer 3 3.964379663 4.08786518 4.031485074 3.884680994 4.347508931 4.040540801 4.194199054 4.036494654 3.875014907 4.049588051 4.205857655 4.379372477 4.022572081 3.660633758 4.398634404 3.672229185 4.118429048 4.00960616 4.828723817 4.613221582 4.113298436 4.682212011 4.104475574 3.95786585 3.978244384 4.070645263 4.204408536 4.074902255 4.218329798 4.006376436 4.074720967 3.898995392 4.165778675 4.105888586 4.610515958 4.320548236 4.029408916 4.18048468 4.361099422 3.692960374 4.348624122 3.820316238 3.842834991 4.268791337 3.680824251 4.468762761 4.351358248 4.282937612 4.681423772 4.324351632 4.267923861 4.240251948 4.492540829 4.480032781 4.28118044 3.868701277 4.675254268 4.476082173 4.484449792 4.393662295 3.845461247 4.557769531 3.990732862 4.444154653 4.687089512 4.843114842 4.249428158 4.45100122 4.287329238 4.25217372 4.583709535 4.404656988 4.501975365 4.239030055 4.486439256 4.254114978 4.527111208 4.153799155 4.200645849 4.38711602 3.752254425 4.261181307 4.318593092 4.511161602 4.032102112 4.353635788 4.015983775 4.361189297 4.468550171 4.111963659 4.277631389 3.801880022 3.908590818 4.532790429 4.511344472 4.544905464 4.071497157 4.388034101 4.657869494 4.173391102 4.319690186 4.467360906 4.558514107 4.054228927 4.621686878 4.380129623 4.259620678 4.285677784 4.113809817 3.900315285 3.658178346 4.120141564 4.374837273 4.784216762 4.145699468 4.176793582 4.002308717 4.349385665 4.37625181 4.359626778 4.158856882 4.519319794 4.513757457 4.226634256 3.761009992 4.224383105 4.453110801 4.15010821 4.713836081 4.094670468 4.805845437 4.276686291 4.551350206 4.522418535 4.670638677 4.420084616 4.266928207 3.780457576 3.870209294 4.295223785 4.154199244 4.800310529 4.312027241 4.120742116 4.708195226 4.909539936 4.354453711 4.179082686 4.789036666 4.296075753 4.379392451 4.626334975 4.350567813 4.410954321 4.456481255 4.534082279 4.53432229 4.822724792 4.547049003 4.316371953 4.437482217 3.925663356 4.628199957 4.173228012 3.983036958 4.700482915 4.16840917 3.955276575 4.467925079 4.785239418 4.624936768 4.459212459 4.590207747 4.487473303 4.411005353 4.019506846 4.560177633 3.903360676 4.036534772 4.058492936 5.006801452 4.496587215 4.507963647 -4-Hydroxybenzoic acid 4.581811302 4.675483139 4.248247699 4.171788269 4.660292988 4.335561109 4.158905332 4.217291286 4.192658629 5.313806874 4.154890504 4.591828324 4.763827966 4.203545535 4.422072436 3.872188525 3.967061946 3.811538343 4.288530074 4.300369646 4.033590413 4.486295668 4.003095815 4.354294657 4.804813659 3.893758243 3.673271702 4.231847255 4.053907764 4.303289931 3.780478597 4.576504957 4.511372828 3.903898519 4.48193787 4.027467985 4.072823195 3.31693697 4.75635731 3.897989486 4.31916228 3.590699113 3.808284297 5.010227519 4.158168773 4.233653523 4.230850775 4.32400758 4.41300055 3.973748033 3.873713121 4.1682523 4.257059582 4.495689071 4.634977036 4.101350801 3.721010886 4.553204776 4.882051642 4.20990738 4.203094018 4.321125813 4.462849161 4.271314871 4.458024309 4.145075629 4.318390585 4.192059346 2.182092227 4.943666352 4.57564715 4.224812189 4.880148859 4.563012829 4.031356173 4.049699941 4.267361502 4.939007689 4.434860938 4.578717827 4.40581042 4.026954503 4.455884915 4.035032762 4.195069378 3.746834682 4.398738106 4.1281152 2.106646581 3.360880903 4.634556763 4.320897307 4.429097807 4.243190227 4.524590407 3.908150254 3.868693933 4.341637123 4.682836143 4.375774715 3.978857437 4.814156857 4.849036385 4.48262698 4.300082106 4.682447364 4.262916538 3.982102523 4.729284114 4.170692171 4.202133681 4.274903577 4.538123152 4.367899258 4.157755534 4.235565467 4.053206959 4.301387503 4.31846397 3.924718321 4.599187408 4.08698162 4.13479664 4.098872063 4.578524795 4.453561075 3.351977018 5.148366394 4.26044112 4.09071734 4.183231583 5.085742738 2.367196954 4.315319978 4.707464177 4.179758405 4.570113657 4.503382303 4.189043063 4.710212795 4.540126781 4.318825414 4.656523959 4.706096206 4.78772653 4.709952208 4.549214255 4.116257062 4.342067459 4.062949624 4.123153406 4.22447608 4.568082358 4.269139479 4.355879155 4.484963035 4.535239529 4.457961356 4.299508895 4.406927538 5.031283459 4.491437861 4.391319723 4.307444939 3.993331365 4.301779623 4.365054758 3.995207866 4.495517781 5.248657755 4.791849547 3.990776258 4.32190868 4.21223186 4.571436725 4.516589827 4.33407653 4.183686787 4.287649313 4.322858841 4.686435794 4.625270971 4.889035099 -4-Methylhippuric acid/3-Methylhippuric acid 3.242186003 3.838006782 4.72389994 3.617350025 4.285847985 3.430341658 3.299994191 3.854158016 4.265667707 4.048860639 3.63506772 3.392771507 3.775575079 3.311462062 3.53486388 3.563054316 5.035692923 4.830488559 4.056129508 3.719104605 4.875061052 4.043001872 4.727923517 4.678198974 3.261332451 3.787440062 4.380707911 4.239506318 3.489953099 3.681724472 3.423700192 4.359213306 3.705276227 3.863801319 3.579115902 4.232934267 3.989144706 2.828714793 4.053322263 3.820650008 4.51670496 4.218154089 3.55698928 3.796179827 4.333344346 4.536109552 3.746730544 3.66862487 4.372877689 3.252182892 3.565487018 3.907467492 4.699838252 3.670167781 3.915211333 4.427240203 3.351711117 4.811761225 3.660818779 3.772154463 4.043751084 3.681462395 4.046173841 4.766900484 3.334301292 3.670113885 4.772820797 4.29531449 4.009630073 3.684002784 5.06283207 3.606905789 4.637433468 3.94127773 4.354952338 4.692823421 4.774194503 4.051864436 3.822909786 4.001355377 4.980129187 4.813669149 4.278915464 4.687543956 3.920432975 3.801401222 4.901679599 4.057478919 3.714000783 5.093593795 4.030363802 3.328740345 3.430189544 3.542149991 3.655292633 3.503782986 3.37931069 3.762022106 3.560671747 3.87060195 4.724289142 4.41258113 3.372111815 3.962788403 3.219974957 4.785031095 3.887703819 4.702313985 3.730125479 3.786802173 3.478025574 5.20801647 3.693294271 4.49022399 3.88518362 4.532512622 3.197668064 3.281755451 3.37419129 3.528354223 4.595557339 4.749444095 3.504930408 5.173401623 3.931227024 3.479985272 4.226737937 4.702685986 4.001274884 4.971668661 3.687486187 4.329314088 5.294186853 3.537910121 4.044053834 3.676656854 3.822865323 3.767560185 5.042959984 4.092715266 4.347503407 3.937558576 3.602162922 4.127888029 4.389736764 3.967645353 4.864923095 4.482998797 3.849137235 3.722760424 4.097405622 3.801103146 4.359246736 3.729735225 3.872254813 3.995832662 3.97308427 4.936669457 4.676381219 4.02374129 4.066187388 3.354891009 5.057644087 4.825774615 3.576691133 3.493179353 3.879089606 4.154666427 4.007812106 3.886082086 4.24066354 5.085789311 3.910099143 4.355648821 3.723214092 4.216404892 4.233587011 4.666871163 3.915717946 4.546429675 3.939016015 3.957332107 4.057366757 -5-Hydroxyindoleacetic acid 4.307544634 4.402027321 3.975412924 4.168655287 4.502182007 4.281092309 4.379544372 4.495214357 4.105822327 4.189521506 4.31557039 4.481418433 4.29019838 4.253033853 4.318097284 4.075345642 4.439765435 3.9553326 4.348066534 4.18649514 4.17229603 4.346000095 4.193838513 4.475751276 3.665663721 3.34642612 4.419010323 4.310290823 4.337410028 4.372171442 4.145700632 4.234054384 4.313765855 3.880743176 4.694964778 4.383580541 3.953211042 4.34353278 4.370746189 3.817267901 4.322195188 4.171778471 4.280891334 4.103565952 4.180887538 4.612846275 4.279364752 4.285976596 4.228049104 4.635537624 4.128319085 4.579574541 4.205248266 4.570477036 4.313653162 4.282795318 4.252929171 4.321199671 4.539354291 4.236156241 4.405789122 4.333826937 4.872287385 4.563345107 4.427033816 4.670446937 4.107663889 4.380449967 3.421302962 4.338266907 4.178364444 4.347756262 4.754924868 4.551334565 4.342559111 4.143325306 4.072110682 4.012999747 4.355461246 4.447298749 4.04310781 4.212165246 4.442333223 4.488975205 4.338019535 3.757343159 4.410244599 4.203933448 4.50732075 4.31781315 4.403086439 4.586659988 4.383272801 4.168981132 4.366937758 4.474457886 4.287813391 4.425816462 4.703630863 4.428331444 4.108074622 4.515691055 4.476480737 4.345278372 4.656173554 4.291460054 4.4235228 4.274722826 4.30220265 4.34548291 3.970502302 4.19932732 4.432427599 4.508004932 4.02625758 4.266433499 4.316887529 4.312370468 4.380934833 4.238147716 4.679716095 4.312222877 4.624038556 4.277154066 4.37698827 4.297369614 4.276934725 4.193154456 4.57553573 4.168289479 4.524772443 4.295869966 4.014157956 4.825631273 4.657789499 4.551332209 4.660771087 4.446377711 4.321221113 3.993454241 4.312737481 4.393597975 4.036182677 4.370401589 4.135225982 4.253756307 4.598133229 4.173151922 4.39537193 4.251152315 4.366926513 4.308539003 4.554444715 3.801453781 4.357609156 4.381371536 3.96102242 4.40583965 4.38758213 4.276497679 4.568761477 4.312493736 4.50700873 4.526636005 4.361470858 4.161842003 4.591711991 4.489883397 4.584508866 4.450376373 4.432690342 4.123160872 4.339095715 4.267212597 4.400382015 4.412515499 4.487556145 4.4803662 4.378169152 4.445571108 4.570560553 4.61379511 4.591220355 -5-Sulfosalicylic acid 4.023477297 4.08369203 4.232118506 3.088972402 4.142685807 3.950240917 4.982740828 4.090823705 4.98442524 1.103431997 3.720013168 3.846030693 4.032781504 4.52225371 0.941272725 4.496737035 3.720167164 4.169784214 4.897063157 3.68544467 3.86569931 4.689196506 3.897866393 3.794142014 3.850975689 4.235019788 3.524955218 3.880796285 4.846867984 4.89024387 4.28374836 3.501871884 3.963303225 4.905552661 4.24009914 4.251011554 3.922774364 3.405700073 5.209842071 4.43633749 3.891536527 3.827539915 5.140030622 0.774200433 3.512088114 4.941120561 4.940324628 3.604204321 3.573805923 4.010445643 4.689951697 4.391021146 4.019074005 4.597202794 4.094333085 4.737866293 4.370598755 3.354824729 3.588525617 3.831506702 3.521464814 4.038811788 4.145936306 4.365699413 3.700456366 3.422694759 4.037574947 4.243870997 4.38715451 3.836152376 4.8997012 4.004403763 4.419193927 3.928886687 3.67835637 4.511122077 4.042936657 5.191723108 4.62104547 4.292880635 3.867302224 4.051821403 3.394784997 4.40500743 2.98133431 3.68732597 4.554786612 3.981659372 5.142331726 3.931876155 4.089959451 4.085580871 3.538954692 4.736284869 3.889767971 4.003997218 4.013018628 4.212452491 3.890244016 3.922271194 3.545408501 4.324113874 3.80766108 4.677581686 4.956881596 4.304078015 4.241468389 4.864832453 5.083492368 3.610490503 3.388850717 4.725799032 4.091160854 4.209933913 3.754617428 4.321028469 4.480490283 4.835453911 4.627902407 3.246764553 4.259725729 4.419642813 4.060317403 3.800426067 4.487283507 4.328859507 4.460617506 4.536194294 5.030689198 3.367266615 4.179603589 3.758908744 4.417991495 3.876526344 4.185899799 4.462909388 4.488817029 3.886355106 4.869095728 4.234080613 3.822195995 3.994601935 3.958331527 3.926166428 3.841814845 4.58901159 4.49217343 3.718159085 4.472980371 5.051655272 4.188562783 3.673801836 3.565458264 3.647337699 4.217907353 4.333736618 4.178016896 3.504514789 3.862538728 4.005426479 4.136152241 4.437883258 4.609953259 4.105197892 3.997173138 3.751231213 3.463023809 4.453680232 3.488705549 4.944747505 3.879431769 4.606639058 3.017810216 5.190955537 4.099027132 3.934038262 4.369180348 4.12578442 3.860510899 4.340479399 3.973770408 5.020660448 3.912430403 -6-(2-hydroxyethoxy)-6-oxohexanoic acid 3.758640363 4.329163462 3.994169621 4.436173835 4.442813511 4.260598545 4.105474347 4.371577549 4.34723385 4.240364736 4.294306175 4.521698811 3.994291645 3.953249718 4.317810304 4.229005465 4.638284917 4.337485288 4.123860602 4.387932157 4.389687678 4.246906662 4.424686629 4.014175857 4.141068659 4.556182177 4.351751905 4.291420579 4.30922856 3.921615951 3.850241886 4.35654408 4.292989434 4.031275315 4.068871221 4.054256573 4.36600611 4.258148716 4.761042367 3.623128794 4.766343478 4.049180068 4.498837205 4.254478425 4.723375155 4.351326315 4.615558197 4.583784384 4.294941559 4.525444695 4.255650696 4.136384904 4.22244506 4.258590673 4.260191213 4.455951644 4.186709571 4.231312328 3.918355158 4.150970505 4.247645457 4.299751875 4.343457601 4.325089779 3.939025564 4.518274907 4.549612891 4.051505628 4.179609399 4.329752931 4.779073921 4.492991282 4.369588949 4.607091723 4.377963635 4.236167341 4.097176018 4.314060701 4.407455313 4.697074667 3.996451508 3.939920484 4.384662221 4.392466202 4.409878719 4.722707393 4.373999487 4.326871012 4.186804256 4.624609135 4.800451226 4.472530664 4.2944721 4.614188138 4.699278491 4.55011651 4.514921986 4.436818869 4.763705394 4.539802288 4.637169659 4.083182348 4.481742231 4.522986263 4.139976614 4.100527761 4.411169875 4.140789304 4.464276318 4.158884202 4.19189977 4.156973555 4.754836691 4.621572406 4.325521672 4.601658525 4.364898719 3.911428139 4.587262069 4.675578765 4.475639013 4.275212418 4.048477677 4.544535902 4.404551266 4.404920481 3.756576265 4.382726975 4.521155762 4.486374583 4.476083501 4.259254828 4.310831197 4.430065513 4.134482626 4.481856755 3.723256731 4.445023186 4.320326768 4.264493689 4.420479365 4.367855572 4.431002452 4.358107581 4.487425925 4.209070284 4.639821556 4.283242618 4.658842388 4.826319108 4.249526744 4.447765377 4.20764694 4.150538989 4.719283926 4.385379956 4.110361351 4.124836607 4.329088746 4.785468341 4.663509886 4.209580776 4.403295072 4.674789619 4.593690984 4.173899599 4.046980187 4.099890332 4.494110305 4.77679145 4.068946352 4.062626538 4.404528364 4.285796775 4.610649799 4.409920889 3.786669057 4.558817587 4.239232049 4.475794546 4.716785219 4.814111314 4.19177738 -6-(carboxymethoxy)-hexanoic acid 3.445392336 3.999589092 4.039266761 4.084427944 4.527799913 4.114818359 4.248547516 4.887580409 4.007891769 4.166171119 4.034456502 4.089753821 3.896744529 3.781179952 4.288645856 4.213977609 4.718835295 4.723046183 3.905128517 3.63048141 3.87790443 4.58488378 4.060433704 4.03270047 3.412438354 4.127785186 4.558196206 4.232369479 4.272760117 4.360180653 3.794824665 4.081681277 4.425941956 3.789166377 4.348765001 3.899991778 4.514261936 3.672457723 3.920255032 3.779910594 4.654674795 3.429786152 4.274419912 3.94675982 4.233158317 4.590078486 4.051332336 4.049922458 4.245892878 4.188538337 4.089860862 4.532727489 4.182742905 4.612089954 4.719644793 3.937355311 4.436914661 3.963082154 4.432328698 4.253314457 3.894674289 3.799670018 4.586854401 3.908584021 4.297473942 4.94930441 4.187367114 4.57556476 3.68454306 4.598548104 4.034049002 4.285959461 4.210458482 4.039894687 4.165139384 3.871663269 3.985385767 3.831940081 4.345755761 4.859102352 3.577311102 4.284312981 4.499666875 4.284959745 4.129943363 3.344345607 4.457654065 3.597011114 4.189023904 4.201866272 3.994016748 3.711982666 4.227710355 4.069345711 4.575060026 4.581796486 4.546972206 4.037379717 4.542652667 4.176675076 4.294989567 4.095508213 4.325163135 4.464868707 4.323026378 4.59968237 4.517297728 4.223830234 4.598814339 4.754019332 3.886017726 4.17781177 4.391530266 4.26353625 4.273030122 4.207938652 1.783118956 4.351042852 4.721741494 5.029139807 5.10547738 4.797664182 4.149808347 4.5008274 4.745835935 4.375919055 4.085945146 4.040711137 4.396462014 3.496395658 4.543049047 3.961895727 3.798053812 3.689105047 4.422822047 3.813746958 4.510111746 4.70420018 4.448021831 4.192104696 4.233504372 4.541922343 3.472741868 3.953825183 3.764809316 4.105389656 4.339086284 3.979392463 3.863832929 4.138944082 4.622558967 4.127114085 4.233898347 3.67447241 4.316191522 3.954311551 3.843721232 3.878935077 3.77409925 3.977315831 4.344450075 4.201053686 4.379847022 4.827406201 4.260055025 4.354511416 4.367627047 4.33974575 4.45384444 3.39046876 4.61884429 4.285649787 4.217932448 4.436438727 4.724276052 4.423098046 4.357052522 4.842572671 4.769506004 4.470752353 3.6881505 4.425203328 4.462327139 -9-Methylxanthine 4.403908726 4.211292788 4.07395983 4.257367332 3.662753683 4.262500742 4.296477349 4.510545789 4.5758199 4.360610852 4.071235071 4.200445863 4.552809846 3.875139602 3.908933066 4.104319513 4.423389768 4.339450408 4.656810762 4.445543168 4.192749389 4.208634491 4.275384286 3.868084325 3.673920687 4.690373426 4.073794943 4.331488826 4.35242741 4.600267522 4.302550678 4.739515069 4.184319682 3.457127478 4.367066954 4.275025171 4.268369378 3.042916317 4.743015064 3.669824671 3.856213704 3.889561055 4.329529656 3.994055883 4.150635608 4.343718136 3.883249385 4.461891199 3.822964412 4.687221184 3.957157951 4.367288402 3.649644614 4.379583023 4.350929483 3.940296291 4.112752691 3.879018106 4.107455927 4.331894311 4.812778462 4.261727256 4.046876508 4.377882769 4.502211994 4.318334251 4.383462135 4.213273503 4.042533306 4.644602667 4.646834481 4.23047532 4.488430199 4.901050242 4.512800451 4.212689425 3.754357268 4.363627642 4.686895753 4.592597557 3.932924125 4.094481719 4.455462526 4.467638906 3.664215962 4.049628855 4.505386709 3.883723365 4.431569558 4.528363629 4.364780785 3.774988614 3.836638822 4.606488082 3.917770048 4.584822234 4.270084509 4.235098719 4.329685438 4.461281944 3.876047128 3.687020512 4.908537126 4.727122227 3.684380593 4.258558814 4.190680132 4.324643893 3.987014789 4.827643629 3.821046056 4.135888267 4.033097228 4.763879327 4.137066513 4.202756356 4.571857525 3.857519432 4.56046148 4.38369508 4.229385189 3.855098454 4.681833076 4.553709217 4.517681701 4.019791834 4.217805625 4.355678872 4.5126431 4.281552387 4.523218048 4.327960246 4.347512511 4.384559358 4.146342172 3.946867869 4.890141288 3.135233823 4.454746828 4.028150667 4.613161969 4.389435352 4.452431479 5.030917871 4.475517178 3.892193391 4.543922726 4.05787729 4.443556636 4.469993919 4.261341275 4.140283924 4.365864147 4.041850569 4.50027066 4.027946544 4.671569569 3.613562838 3.542564227 4.989793881 4.703361697 3.827987606 4.194083557 4.226544063 4.128336903 4.183358106 3.938478169 4.253289629 4.405245065 4.628385274 3.966250881 4.024452011 4.427259017 4.53082725 4.648358556 3.873182802 3.957410051 4.276434243 3.914776113 4.318563398 4.424454278 4.448587206 4.249211165 -Acetaminophen glucuronide 1.646201355 0.094671234 -0.159476724 0.321438533 1.761274626 4.625680884 2.07294372 0.010570405 1.966871801 0.227297994 0.146645162 1.82694255 5.227465524 0.883997744 0.511570153 1.337005857 -0.098843873 -0.203213513 0.223666363 3.286191271 0.079563412 4.361203167 2.921812091 2.117884467 0.522866544 1.186746407 3.93577778 0.242085556 2.969757338 1.672576149 0.278310231 0.465050069 -0.127708211 -0.068442182 1.96608253 1.30854517 -0.140350981 2.588716623 3.699325518 0.031982294 1.291606218 5.303363585 -0.189800966 -0.089418407 3.537405068 1.808534229 0.145845671 -0.288460907 2.603348313 1.933614296 -0.197794109 2.422551178 1.943904967 -0.091897896 2.092208944 -0.134412238 -0.121829678 -0.098153464 -0.198918545 -0.133597752 3.681324171 -0.146029239 1.728598267 2.529619367 1.263670495 1.914356423 -0.017240844 -0.107266911 4.501954334 3.438139177 -0.053925661 1.87473306 1.554653774 2.263663675 3.89291818 1.731262839 -0.077803225 0.437010979 0.117369133 -0.066815382 0.713959199 -0.111569331 4.028763234 1.804710349 0.35844127 2.018666352 -0.115037397 0.090869322 2.151984192 -0.011099613 0.837658424 0.585006637 5.281141908 1.765940538 1.872340093 1.665963917 -0.153302381 5.161564829 0.051640394 0.426480838 5.362819215 3.76347941 4.529298334 -0.278179438 2.61341246 0.008712055 1.976548129 0.04081137 -0.006135673 0.093914725 -0.106595876 0.01260086 2.215954045 0.063351562 2.404372832 1.727640388 0.517918138 1.471955778 -0.055263829 3.293720892 0.241015389 -0.268941855 3.109589692 -0.002185696 1.71356638 2.707351509 0.037865684 2.011642615 1.365950461 0.487846177 1.910471727 1.966522249 0.384941525 1.909330926 3.342439754 1.864492674 4.757104427 5.567388141 1.706783722 0.035967263 2.090187898 2.006130935 0.196911043 2.676292557 0.408099682 0.084382677 4.578557723 0.140208827 0.747825044 0.212237271 0.041303083 2.0739382 0.042003507 0.14167419 0.72669553 2.099676492 0.036201962 1.713907743 0.622541279 0.747144792 0.640791174 0.286196063 2.342299261 -0.300010358 -0.044212743 2.61926009 5.04543163 -0.067056664 2.023469712 1.815949273 2.345278783 -0.046102239 1.567465403 0.158363644 2.771166801 0.131571634 2.415411968 1.743270513 1.232476466 2.16134783 2.030420136 0.817908338 0.250596019 -Acetylphenylalanine 4.169513923 4.515992777 4.083459947 3.767910143 4.187942437 4.292496362 4.31609019 4.149062609 4.597155951 3.727467137 4.232674677 3.59143665 2.538760574 4.050912938 4.059098909 4.004698254 4.22859221 4.023039679 4.325942732 4.398296278 4.243851098 4.108654004 4.265683556 3.629703176 4.216840213 4.423295715 4.180227482 3.942625908 3.902951123 2.422335633 4.396052188 4.627739206 4.575548363 4.03310342 4.469157835 4.545629734 4.3066475 4.060932264 4.233744494 4.541076573 4.117907095 4.091463187 3.919001922 4.234498433 3.908398293 4.693267218 4.022515721 4.146739462 4.713476218 4.15048658 4.411357421 4.20874702 4.341930524 4.425046946 4.428615861 4.269684642 4.546969881 4.549475995 4.606704729 4.361158729 4.218216379 4.060271429 4.387673217 3.921418984 4.174875197 4.522271005 4.349898309 4.454181991 4.628637466 4.17811886 4.269597619 4.801722557 4.166671803 4.182757633 4.379847818 4.33133603 4.373031553 4.4324334 2.481165417 4.436629964 4.007668842 4.529763546 4.104678126 4.400269088 3.673836752 4.386885808 4.526620458 4.108789742 4.230820291 4.159014614 3.792550679 3.907706817 4.211981724 4.191495291 4.222715586 4.951652092 4.419622583 4.660240346 3.856703478 4.426705527 4.700766165 4.932165951 4.3160654 4.297951491 4.901169211 4.066678371 4.231029045 4.390326497 4.309849228 4.515660709 4.268590868 4.313573881 4.204952958 3.945380062 4.267998449 4.013888632 4.203993921 3.976693859 3.936955521 4.068692189 4.081676763 4.494135688 4.593326648 4.372415496 4.204535457 3.946785526 4.540096771 4.393999914 4.645577733 4.475405063 4.313405288 4.406407588 4.750946437 4.293892358 4.320093601 4.428423611 4.331024949 4.231721909 4.449781296 4.556285855 4.644091559 4.54338275 4.463855582 4.576265872 4.728628572 4.735288339 4.578219309 4.402178777 5.021485466 4.705752407 4.628488227 4.594875808 4.185956049 4.737812769 4.39926229 4.517987133 4.349325687 4.330187073 4.446593006 4.520759435 4.528879159 4.254680272 4.782865267 3.726917043 4.049289853 4.115810754 4.323744136 4.583887364 4.638558671 4.370738305 4.099397738 4.275930774 3.663594774 4.528420144 4.042801954 4.364063941 4.250809359 4.161956353 3.99845573 4.285344773 4.713524674 4.154443029 4.061376249 -alpha-N-Phenylacetyl-glutamine 4.406637627 4.362681954 4.101540003 4.173136912 4.332329587 4.366653316 4.461964225 4.388642003 4.415675992 4.332673502 4.458553096 4.437548819 4.429282483 4.414200334 4.317699746 3.938614502 4.270712682 4.234317299 4.555459488 4.421714547 4.315767387 4.274728972 4.063164924 4.36918943 4.504579158 4.260871105 4.09382618 4.306217016 4.31168691 4.279650948 4.2609037 4.503911689 4.495709982 4.279948716 4.330602424 4.113980688 4.223859777 4.269043447 4.293297395 4.216579521 4.331653031 4.360668049 4.182416204 4.226419027 4.291492993 4.457042732 4.28235793 4.381293767 4.392618737 4.676549901 4.203519947 4.335538534 4.3897433 4.450821411 4.453111598 4.304693149 4.299638758 4.459410571 4.26841797 4.241927569 4.447681977 4.420754645 4.27143225 4.581378181 4.427549406 4.38255432 4.209331678 4.231168645 4.283866289 4.189650352 4.464341496 4.47439298 4.462570193 4.539785187 4.364373164 4.347195099 4.051185188 4.600162387 4.394556426 4.481284787 4.220726104 4.310668317 4.171478861 4.493696998 4.129846703 4.48764115 4.394091402 4.338685461 4.531927543 4.211098413 4.558618047 4.588607674 4.647526273 4.407535188 4.355179684 4.431940307 4.278625227 4.805641627 4.49858121 4.625656113 4.456189482 4.440480586 4.700833018 4.403614375 4.479164826 4.218198675 4.522197147 4.415694127 4.284927048 4.391609686 3.91901705 4.045073303 4.19925829 4.534079874 4.28313528 4.244082319 4.624567265 4.113229438 4.394081542 4.086807928 4.613979846 4.260850069 4.688914971 4.206963527 4.321442228 4.349831455 4.051563303 4.32843606 4.487493908 4.193582492 4.367497772 4.432281289 4.216298471 4.423832623 4.609894417 4.42085996 4.46320437 4.196686134 4.133993849 4.244686578 4.552108401 4.373187035 4.533233651 4.548783272 4.688769586 4.31936479 4.573821413 4.326561202 4.656642131 4.39377611 4.310488941 4.308951494 4.085514172 4.175713352 4.81835527 4.613515337 4.377449903 4.326728026 4.571813782 4.457454101 4.906983268 4.554972785 4.469683807 4.128937771 4.245857785 4.255804527 4.252296369 4.123558205 4.657171871 4.526561955 4.264466117 4.054069908 4.403143558 4.464760193 4.279396893 4.279898248 4.431853932 4.470370332 4.2157219 4.39279817 4.652195086 4.661454941 4.351744431 -Aminosalicyluric acid 4.125305912 3.942511754 4.004895162 4.277246263 4.307815834 3.908609803 3.362831141 3.531876612 4.228954584 4.194517002 4.034643168 4.028521309 3.704192773 3.37018234 3.890552072 4.128110271 3.560355554 3.398034484 3.992929114 4.456327843 4.708177834 3.974943237 4.765794078 4.189151836 4.21074852 4.761098539 4.727420107 3.949304446 4.092387894 3.822744493 4.837088113 4.342629455 4.153361768 3.877153376 4.157386744 3.434775701 4.652054996 3.340046479 4.366779552 3.361201246 4.35537252 4.377643518 3.868458195 3.988477904 3.582502741 4.477460046 4.442647096 3.822135582 3.624001917 4.433879708 4.223009681 4.313821507 4.373408616 4.722944732 4.326438335 4.067774059 4.837383715 3.585228614 3.699683761 4.490920421 4.053028236 4.450007868 4.162786526 4.302164926 3.013784151 4.16716517 3.788139455 4.204192953 4.60188521 3.856868965 4.695535108 4.555520082 4.456192558 4.132417431 4.440536658 4.365220078 3.835130037 4.632661825 4.163440013 3.801771439 3.982990911 4.663728134 3.793949485 4.445159188 3.836923414 4.699959146 4.171765185 4.885551177 4.396807504 4.076463956 3.814682329 4.201972176 3.836052857 4.817980665 3.618498124 4.399376137 4.122355627 4.929409395 4.29315624 4.663354638 4.549642937 3.669799547 3.324545858 4.441408859 4.415835404 4.649878114 4.505354381 4.142033002 4.381459781 4.436863883 4.444475084 4.145200045 4.276148033 4.278051637 4.082589804 4.127488593 4.208929019 4.192107484 4.650165572 4.135328974 4.731151515 2.961342895 4.673410109 4.257098913 3.782429246 3.613121656 4.510477221 4.26452765 4.636152717 4.904683017 4.486620338 4.691179626 4.459661097 3.819077982 4.991760216 3.740282756 5.04203888 2.785235255 4.529918803 3.868256093 4.210892378 4.46946463 5.070258651 3.472230704 5.265001426 4.230849862 4.237273718 3.820685731 5.212253847 4.643910732 3.818041435 4.64304173 3.12925336 4.356430489 4.386859307 4.551006839 4.653505875 3.762843064 3.028805489 4.860588427 3.826419728 3.817281611 3.758577168 3.801144328 3.583683632 3.814659739 3.705067035 4.589866161 4.800213113 3.493052472 3.742016483 4.719003595 4.09790942 4.654825112 4.066664647 3.316518099 3.063257529 4.000521386 3.972275628 4.162260519 4.175203154 4.294818591 3.421239062 -Asp-Leu/Ile isomer 1 3.565668774 3.852858721 3.879880741 3.564682686 4.710113671 4.55116975 3.695178945 4.247001836 3.712261505 3.984288604 3.917378711 3.890765125 3.543724766 4.651064591 3.815146983 3.815150555 4.068184736 4.371105896 3.971377582 4.027466676 4.367170491 4.042295574 3.741666754 4.20102811 4.342835787 4.17420322 3.928458608 3.862280392 3.926513607 4.108852971 3.141985003 3.813761785 3.862874137 3.70531895 4.100139266 4.042578133 4.525508703 3.293875357 3.728479278 3.340645139 4.114004173 4.141048104 3.748848423 4.259877333 3.85133015 3.860894187 3.809091709 5.000292871 4.004028331 4.048112186 4.141997227 3.903943729 4.009746701 3.834078372 4.002027785 4.592409056 4.566161975 4.195677039 3.934984005 3.859685942 3.91713235 4.403929362 4.63108006 4.121769264 3.972122401 3.94123585 4.694467634 4.076473356 3.384724329 3.969896253 4.124555754 4.291495743 4.765049305 4.141516197 3.975304583 4.245336409 4.875945003 3.726321077 4.171078224 4.230344651 4.212779208 3.973315251 3.868219335 4.123885322 3.920136962 4.927573182 4.219414687 3.784140926 3.901462252 4.038136044 4.165447326 3.818607677 3.68906972 4.510378185 4.056725798 4.075731584 4.053874021 3.707928961 4.474975908 3.818300052 3.699826327 4.165658245 4.03244344 4.022639945 4.88659712 4.050419195 4.530303813 4.469849496 4.179626044 3.921154671 4.961601481 3.884401118 4.157084837 4.216008004 4.652233087 4.232467837 3.836656716 4.141358736 4.123154774 4.025848482 4.381283996 4.175604194 4.090184257 4.699098933 4.03508133 4.135397926 4.577443327 3.797894568 4.215903052 3.680372332 4.066493499 3.800412066 3.372450565 3.981373093 4.609121014 3.816721903 4.021385826 4.000504561 3.703968365 3.95054076 4.298913351 3.647205701 4.037576423 4.173639156 3.911102059 4.066479134 3.98300268 3.885493305 3.659256499 4.036201065 4.036954205 5.120696665 4.058174439 4.737363926 4.484840651 3.837492837 3.740334327 4.433068664 3.772521236 4.896140479 4.0876658 3.919413562 4.328491435 4.025887167 4.295420364 4.300190048 4.201247821 4.107287571 4.275025827 4.006199322 3.996979792 3.922636647 4.363835025 4.764535508 4.575252543 3.952925794 4.391519259 4.158483171 4.728968298 4.136253342 4.311798309 3.972396626 4.506540521 -Asp-Leu/Ile isomer 2 3.706871339 3.624546933 3.965623198 4.000451202 4.414011612 4.417868913 3.926281369 4.373926222 3.776043883 3.943840569 4.018258112 4.107890767 3.812856871 4.850653033 4.118653056 3.951648232 4.17634634 4.336134102 4.086947335 4.174920658 4.206159456 3.839588468 3.838091939 3.774794379 4.424306609 4.068697118 3.991201398 3.927249755 3.975678213 4.096829416 3.717738044 4.08720699 3.978199671 3.829827008 4.244810982 3.722758237 4.358897813 2.888968491 3.703995527 3.113823624 4.079282303 4.308543763 3.747755945 3.669481017 3.725816666 4.035794707 3.986643078 4.940684113 4.064290762 4.202395404 3.937180612 4.200793944 4.026351442 4.153677293 4.173021887 4.271588038 4.486748851 4.114267113 3.838477101 4.078585282 4.006863725 4.594237645 4.46734983 4.326851716 4.033240294 4.193687642 4.522540873 4.386367131 3.542078022 3.979116399 4.118695498 4.372080404 4.992845647 4.489498235 4.359552695 4.147894681 5.012787229 3.658377754 4.201652414 4.292739568 4.27436741 3.954752559 4.248874232 4.492568735 4.320705664 3.151811925 4.265401269 4.076708912 4.020827518 4.142647366 4.125959881 4.07397474 3.972311304 4.564086403 4.265608214 4.227685179 4.131203988 3.978804567 4.590706577 4.242005483 3.947424393 4.336738485 4.180743873 4.144285582 5.154738984 4.008042955 4.404008875 4.481038822 4.279735464 3.962647071 5.046257244 3.836530257 4.011987968 4.180965881 4.853802492 4.143705998 3.505481722 4.120745236 4.198926784 4.326126935 4.307231424 4.317457612 4.344214192 4.832598033 4.374042843 4.180790859 4.495129722 3.661583344 4.06167621 4.150130119 4.284320457 4.081154259 3.630340493 4.036323557 4.713451898 3.99969989 4.184397041 4.273654916 3.70245369 4.000713807 4.501107852 3.971856299 3.960902201 4.39581004 4.080190148 3.908680386 4.091280842 3.932113042 3.752674945 4.057436382 4.449644361 4.957834805 4.194465225 4.902219052 4.41444862 4.109762702 3.850032506 4.479903996 4.019826802 4.766977621 4.355627759 4.0585683 4.137688213 4.163805445 4.337484871 4.12689227 4.239724642 3.826000674 4.363848699 4.176335656 4.132540582 3.519265279 4.47109615 4.780943674 4.408686361 4.035515208 4.136306131 4.032060219 4.463467627 3.775633 4.188471972 3.893531384 4.435022419 -Aspartic acid 4.262678588 4.27890607 4.225658276 4.476138406 4.460985917 4.545151204 4.522560646 4.475431781 4.209005592 4.180046318 4.16005695 4.421468273 4.388748702 4.352549399 4.12847357 4.184901912 4.549570048 4.173367078 4.291628454 4.319294546 4.242974259 4.259141715 4.216203577 4.348494736 4.338907201 4.053885537 4.339563874 4.446828294 4.230468175 4.277251954 4.171742446 4.614364493 4.470460386 4.092219862 4.538531438 4.440638407 4.236447442 4.411835682 4.233530765 4.08053554 4.235126923 4.192090111 4.142023301 4.302988382 4.05993043 4.20311412 4.422863583 4.324107669 4.533188105 4.475691705 3.871185851 4.34693586 4.341414804 4.323692961 4.487166077 4.234884194 4.216099462 4.207946943 4.303327018 4.325777063 4.509128858 4.328850097 4.224161426 4.335450004 4.486595736 4.290737374 4.490959188 4.29221377 4.225454829 4.278241644 4.405711668 4.359199699 4.595918928 4.587219 4.518146248 4.056587259 4.346690826 4.570292038 4.5259927 4.576586703 4.254662413 4.124010963 4.239099427 4.315199583 4.711455609 4.153856419 4.279177642 4.226742308 4.404647306 4.291688178 4.638932106 4.605944549 4.559172176 4.210165073 4.576131356 4.312549268 4.234737402 4.413174352 4.265497187 4.332071799 3.866636308 4.231928417 4.915587273 4.249946359 4.459828386 4.377559771 4.450261176 4.269753269 4.498859457 4.228849685 4.004985119 4.346706299 4.175066701 4.444966647 4.272671792 4.244531312 4.32861028 4.196503719 4.380912731 4.359964115 4.786543151 4.396605937 4.480341736 4.401546808 4.375524749 4.447226203 4.246014008 4.014349561 4.635260126 4.286113297 4.361436832 4.38005068 4.449588134 4.640204182 4.527806506 4.466498315 4.843512409 4.516375168 4.294984946 4.223742001 4.571174066 4.371175862 4.294453514 4.703905493 4.136668234 4.227950601 4.513499728 4.178149554 4.501025752 4.199546208 4.536350628 4.222118861 4.363362636 3.916198355 4.455878819 4.306149769 4.211902141 4.177757851 4.673196987 4.45218755 5.123631332 4.676638966 4.474865255 4.362297828 4.393770634 4.190091261 4.624370162 4.40069831 4.603209731 4.292025286 4.547317657 4.207222119 4.317516645 4.355591746 4.550290357 4.336649953 4.445650063 4.232604644 4.30997219 4.11302481 4.485478391 4.70388769 4.334297331 -Azelaic acid 4.419660232 4.331719762 4.105070118 4.017998931 4.320763456 4.641621515 4.262313325 4.34990778 4.389703026 4.222185372 4.306394913 4.374646182 4.107936812 4.147555437 4.201008048 4.401241876 4.101307687 4.203287108 4.323311856 4.487467672 4.44045598 4.452312734 4.150352842 4.519542455 4.403604916 4.400391065 3.989788573 4.323622693 4.356027191 4.105954576 4.35940848 4.181051397 4.069764588 4.178494823 4.141146987 4.284864347 4.331312311 4.256817435 4.463386649 4.159199057 4.345699881 3.698767227 4.093100102 4.207550656 4.721755879 4.276077494 4.143047123 4.589065698 4.247882546 4.371381938 4.364179692 4.120640136 4.135903267 4.370939023 4.483516694 4.300111225 3.941153425 4.416644324 4.143491019 4.269397079 4.533601528 4.19649434 4.368681279 4.220039485 4.369163352 4.044670291 4.800372446 4.125515535 4.114989694 4.407166225 4.302774187 4.239096951 4.265364148 4.491942289 4.539127651 4.387055684 4.070967586 4.508752278 4.484295378 4.643155318 4.101326045 4.127072916 4.351271653 4.380788342 4.14424422 4.353895492 4.194090304 4.305856519 4.245866724 4.040592761 4.570818987 4.62785576 4.431849101 4.586136348 4.446081199 4.301660938 3.923391335 4.271342995 4.423573291 4.587418138 4.170117976 4.468548523 4.503531248 4.381739417 4.326455394 4.470403848 4.344235214 4.141932499 4.257674802 4.511958132 4.084455224 4.031856152 4.637826906 4.275478332 4.43418192 4.526503455 4.268179272 4.318364802 4.308437288 4.426720973 4.623934797 4.346621361 4.268121756 4.280747466 4.69574173 4.3700352 4.181502731 4.557527886 4.209768007 4.180687626 4.199458399 4.890517736 4.622861485 4.405156382 4.195085295 4.619560347 4.352824423 4.601985619 3.945949999 4.631015106 4.17023225 4.223275026 4.62956488 4.834159251 4.35031656 4.529758367 4.78124723 4.639058245 5.229402349 4.497989891 4.419110774 4.305716213 4.057833853 4.252920508 4.648325263 4.667371532 4.572165234 4.071090688 4.731201764 4.961390875 4.524943152 4.327350087 4.481196266 4.341893765 4.588261689 4.321770124 4.395138059 4.082017183 4.882619869 4.581508888 4.201957402 4.305869926 4.157323655 4.342689116 4.412465439 4.342145722 4.241601737 4.272858673 4.550879203 4.418736326 4.72833252 4.704840337 4.483361327 -Benzoic acid isomer 3.86724466 4.830235949 3.371990466 3.724524736 4.593359452 4.475129634 4.404544358 3.80062009 4.033450942 4.023628658 3.560339441 3.646274254 3.793879755 3.960548607 3.882868265 3.8635655 3.982092479 4.436322357 4.60386265 4.229187283 4.557374199 3.934060154 4.363889045 4.668904859 4.04891203 4.690739606 4.247815988 4.668330869 4.328234534 4.269418328 4.126810437 3.953518079 4.172779268 4.412426553 4.402854078 4.613616504 4.641340405 4.796236726 4.471869267 3.941671015 3.84752572 3.208036698 4.184019866 4.452500648 4.372227003 4.169460637 4.150183071 4.549424457 4.032104265 4.214544995 4.569496073 3.688317021 3.10834869 4.352049489 3.311666784 4.141733121 3.918299997 3.780964142 4.320744376 3.982892553 4.64091688 4.373228446 4.261552223 4.097791803 3.670795474 4.396242491 3.813919078 4.020934002 4.385199217 3.905886402 5.086390448 3.724151855 4.489522484 4.200350954 2.669142529 4.301504613 4.208046126 5.141530156 4.488399492 4.254552479 4.316057597 4.643682878 3.745287505 4.451565957 3.548559987 4.227813502 4.315464425 4.496455658 4.368432829 3.535231191 4.032376879 4.124530226 3.62282921 3.860836217 3.434918057 4.17323652 4.126421038 4.301570983 4.473973934 4.176522406 4.402001114 4.103008308 3.696582161 4.161921504 4.214459269 4.476052273 4.661613675 3.953317719 4.264990228 4.626789052 4.473180378 4.440875392 4.337777773 4.24962481 4.190775428 3.503913429 4.806539772 3.897503877 4.452618883 3.660979183 5.055403905 3.629918612 3.943102669 4.136504923 3.652830768 4.060649065 4.363713269 4.68421532 4.192297426 2.449092304 3.927857274 3.916519596 4.758298107 4.419456818 4.441205202 4.342806485 4.218735428 3.368612825 4.261675296 4.210204621 4.361808051 3.258098474 4.313564459 4.447919526 3.777895684 4.738342435 5.045063367 4.252196229 5.168784964 4.197642957 3.449174298 4.043354508 3.500282664 4.491693476 3.833926081 4.244741652 3.387502428 3.990363047 3.783901796 4.957046302 4.920768214 4.230361223 3.839495619 3.466690619 3.317370441 4.045105026 3.684199563 4.930841987 3.64351065 4.297384713 3.412949662 4.785542698 3.871249626 4.058759109 3.869914287 3.713925336 3.618887388 4.726480066 4.417195207 4.943446055 4.531173371 4.776084194 4.631228479 -Chenodeoxycholic acid isomer 3.507941373 3.925771282 4.765679443 4.058410296 4.379708577 4.120224127 3.713847835 4.360354173 4.70760252 4.371437718 4.27336953 2.635281076 4.415442258 3.746504059 3.802174877 2.543100077 2.050700108 1.969647326 2.99768978 4.977562388 4.212606734 3.592982452 4.016928271 4.625848014 4.322543156 5.047045003 4.280442043 2.08903272 4.259786714 4.520288061 3.698278591 2.673198735 4.633860086 3.361460273 4.176894861 4.599913917 4.999576149 2.260693586 4.516827233 4.256867249 4.629254177 3.626356199 4.165334488 3.933252123 4.401083492 4.583573701 2.709789331 1.868952991 4.949901481 3.822191682 4.324816063 4.022703291 3.439310479 4.634524877 4.216094988 4.231859147 4.66647178 4.400668609 4.513140044 4.31195068 4.779355657 3.459720144 4.237240773 3.643603003 4.759696528 4.941188179 4.433579349 4.351944897 4.315998037 4.326456911 4.308246047 4.637071202 4.69218283 4.152005115 4.614292535 4.285853895 4.825621342 3.711659733 4.299844425 4.855587231 4.547221837 3.372626063 4.412995466 3.548617223 2.927091707 3.505983327 4.364590849 4.370660733 3.163967297 4.869475254 4.022382898 4.020379844 2.078041361 4.181789065 4.469936972 4.859991764 4.217793675 3.898650489 2.263610617 4.409587896 4.578269647 4.633729693 4.1883254 1.87319865 4.598833968 3.929685241 4.348302926 4.605760213 4.484275799 2.296821172 4.638026402 3.109039778 3.651418988 3.391045109 4.527867005 4.386992653 2.730485859 4.470469116 3.054544728 4.254628892 2.385672231 4.13386674 2.294196072 4.865618394 4.931505145 3.891391195 4.235427371 5.321327365 4.692607582 3.929578822 3.747802977 2.189379061 4.798063828 3.611876977 4.38822091 3.470181968 4.288691587 4.435782236 4.61284713 4.631626184 4.341863664 4.014778868 3.793060081 2.497074223 4.072061495 4.044848126 3.974251727 1.925228474 5.146688842 3.522145223 3.49403144 4.399741293 4.070313424 4.201690374 4.409887745 4.306922201 3.714865732 2.254297159 3.944242262 2.946780196 4.471536176 4.182635817 3.974935826 4.461502819 4.116024184 4.53762716 3.897607316 4.082289295 2.42103671 3.771373669 4.008274394 4.137858878 2.673488569 3.497436046 4.874294085 4.095410577 3.108550628 4.939562014 3.331501086 4.355573003 2.845169295 4.57217538 4.226315292 -Cinnamoylglycine 3.981493072 3.38145318 3.773392727 4.213982094 2.636678103 4.071693675 4.468352167 4.021831096 4.335168276 3.84517088 4.169279126 4.142754737 4.185027854 4.138618689 4.402825257 4.186151459 4.411143508 5.036492317 4.79363079 4.24198403 4.19201687 4.657107109 4.224470598 2.765067579 4.185186251 3.919484074 3.829968254 3.139920497 4.463297228 4.203553625 4.358672239 4.358932389 4.050169088 4.088081038 4.340176117 3.848532646 4.243706092 4.502075283 4.82751082 3.864127489 4.13962031 4.386215348 4.125163204 4.217052345 3.557211325 4.576291837 4.157731234 2.862549424 4.411196276 4.286959515 4.613576375 4.339227979 4.047718752 4.562922143 4.442263047 4.341079923 3.982857994 3.95864023 4.236168705 4.152828278 4.412463732 4.554884423 4.179345569 4.681306358 4.377676348 4.581915279 4.247910547 4.49246686 4.725415319 4.436272183 4.572363255 4.352343799 4.654007275 4.372625847 4.272813843 4.349168566 4.105642463 4.494268106 4.324235934 4.011180314 3.87059632 4.45573114 4.148122207 4.446481852 4.012837449 4.22899166 4.293131461 4.759998226 4.829804313 3.499708508 3.82189672 4.289494729 4.371023423 4.417145135 4.22884605 4.467948532 4.357859381 4.700377286 4.661754126 4.644376205 4.691236629 4.498077924 3.867461756 4.558512415 4.51886409 4.619495032 4.75800958 4.434091071 4.571050785 4.318337104 3.947094154 3.790356278 4.457757157 4.680595743 4.337914689 4.071425405 4.205047438 4.323923309 4.639034907 4.086533827 2.796163078 4.278473939 4.290473545 4.035656923 4.191229494 4.290289633 4.105652555 2.480299912 4.024928907 1.909413041 4.546822246 4.179494901 5.052545963 4.104876995 4.672142103 4.203594057 4.712279263 4.289812165 4.65659158 4.084470544 4.30619547 4.697303691 4.234114557 3.550354929 4.513428133 3.592831102 4.346351218 4.229610174 4.738759379 4.549610311 4.084909049 4.380632237 3.499457598 4.603229288 4.592609183 4.456325277 4.271144143 3.979528235 4.275387059 2.877957352 4.500019419 4.365478971 4.180982159 4.038244505 3.817049857 4.085993875 3.966608401 3.51202226 4.357201323 4.62605352 4.093691984 2.448281586 4.485115802 4.284985775 3.924255083 4.016974099 4.137850385 4.336442386 4.017521614 3.574428929 4.718589197 4.607571666 2.800889703 -Citric acid 4.077504851 4.418116654 4.179829664 4.21891601 4.294478657 4.386380244 4.342538906 4.504382392 4.364181148 4.3856178 4.336328879 4.214319448 4.24458253 4.379453801 4.38638277 4.229816961 4.206949058 4.007234362 4.403198012 4.355490907 4.262640972 4.401817172 4.160245819 4.238622591 4.356172032 4.278483031 4.12214848 4.249421294 4.284359674 4.428659514 4.305277236 4.582959827 4.426733677 3.989141659 4.153612183 4.326324 4.146511647 3.978088144 4.395500705 4.214737065 4.235471966 4.241519986 4.129240014 4.30572703 4.091757132 4.33469633 4.390361887 4.273269122 4.342692235 4.435575373 4.391680949 4.441500893 3.987215326 4.504239497 4.358940611 4.18108943 4.216449036 4.29453336 4.590707359 4.285538777 4.58748265 4.240657966 4.471357432 4.092048223 4.44978379 4.256149942 4.325522673 4.426666232 4.398155956 4.216700449 4.312543612 4.352312693 4.522150899 4.632509263 4.497808243 4.264470612 4.101238515 4.803635835 4.445090222 4.507573742 4.203389879 4.244376899 4.329599669 4.54621657 4.194664384 4.229358811 4.198673485 4.478897492 4.41969875 4.162589668 4.504561406 4.535043525 4.468853839 4.297846154 4.480632033 4.386634218 4.375390641 4.298979556 4.16589978 4.606823971 4.458084438 4.433566005 4.610187829 4.449839371 4.295141259 4.268788468 4.382832467 4.367319096 4.402874569 4.495818283 4.16737518 4.134919705 4.416967256 4.449627471 4.410254586 4.250476699 4.397093385 4.190519451 4.149563828 4.390926383 4.567602117 4.110992218 4.568871005 4.326483664 4.448367131 4.342656856 4.220538881 4.49454957 4.396657436 4.390698413 4.231093988 4.658871242 4.559750522 4.273189673 4.289997294 4.50213807 4.327969509 4.531107448 4.57057127 4.487136846 4.551011936 4.398514341 4.310492397 4.775140976 4.500933506 4.464731142 4.79126336 4.277375223 4.766941203 4.434689116 4.355348465 4.069434997 4.477047291 4.416940492 4.47885937 4.540242678 4.470577255 4.354146772 4.25825461 4.657387746 4.524995904 4.425918684 4.423807591 4.220249441 4.2343667 4.146649834 4.339864635 4.240285139 4.239470935 4.498277137 4.301630414 4.211137484 4.139805927 4.205307114 4.410704386 4.117727412 4.25231278 4.317697631 4.270759172 4.333403329 4.516882782 4.61094387 4.403323075 -Dehydroepiandrosterone 3-glucuronide 4.276798769 3.781078879 4.039522782 3.960037071 4.178258436 4.018968215 3.934194965 4.623505669 4.199948542 3.692954799 3.964720652 4.493531089 4.103096244 4.141067604 4.534587558 4.305692531 4.356197071 4.54901558 4.114247605 3.961314589 3.824267353 4.386985949 3.767656908 4.145823475 2.352751589 4.275257903 4.376408765 4.466288075 4.444300977 4.082227213 3.426317904 3.263286164 4.223090427 3.266308551 4.551056899 4.41694955 4.578512888 3.913795947 3.896087732 2.701147755 4.060341488 2.562186854 4.121758141 3.931054721 4.063997943 4.536004278 4.142323258 4.112047355 4.097004432 4.02244341 4.289882331 4.404824156 3.766264911 3.890008034 4.620480792 4.041278847 4.198860395 4.269503668 4.183370516 4.45957499 4.312772594 4.537418847 4.111873681 4.289976565 4.607317026 4.396042779 4.486929944 4.261456436 2.912939871 4.824696635 5.056527217 4.660268222 4.716478598 4.589009119 4.335007771 4.049710962 4.533068101 4.238152845 4.436220149 4.723204056 3.642979904 4.223197507 4.598402197 4.52839758 4.287724036 4.159411925 3.422501791 4.043958831 4.596367832 4.682379446 4.473615541 4.337666023 3.368514241 4.05741348 4.258473989 3.947929597 4.206227507 4.377585064 4.828426575 4.559011324 4.763211003 4.127554133 4.137573465 4.240936269 4.125518335 4.733855584 4.115354602 4.469567954 4.227271411 4.384356153 4.201614654 4.424910841 4.045683947 4.468709325 4.510480592 4.122238751 2.837334248 4.526852821 4.443386714 4.753242371 4.456891562 4.279848041 3.910235797 4.684401392 4.440231203 4.55350565 4.071463397 2.645389586 4.603618575 3.846342744 4.459314348 4.275986398 4.350106002 4.527922049 4.467808628 3.675637641 4.589111468 4.85519866 3.913570732 3.987763603 3.942768956 4.478996691 3.154717349 3.842394056 3.649086253 4.12888335 4.709174391 4.316752449 3.887648927 4.177376306 4.009898563 4.027277889 4.41227298 3.658139212 4.245525669 4.10177903 3.423780008 4.025636917 3.482065651 3.995979529 4.090641913 4.433671682 4.475847301 4.648027547 4.159744586 4.028173259 4.558608579 4.66834237 4.49949061 5.2370236 4.459156173 4.216167577 4.282642946 4.273579314 4.395864412 3.982069449 4.216899501 4.962730767 3.892943398 4.475482245 3.757587359 4.061018872 4.241429028 -Dehydroepiandrosterone sulfate 4.462774103 3.806104468 3.193502082 4.165680276 4.36325294 3.986996779 3.040706678 4.237767949 3.395426635 2.80571715 2.973556839 3.77167612 3.367209969 4.849470567 4.684479794 4.368515859 4.544111563 2.628914977 3.755359012 2.511892665 3.716167025 2.929191267 1.209995376 4.650028868 1.745754697 3.06543409 4.569901235 4.786453478 4.144206201 3.103368686 2.52474703 0.747665007 4.166963983 2.084833401 3.530892585 0.791734296 3.643083892 3.479545161 2.552174632 0.346039693 4.945757816 1.133210407 1.952747771 2.330401027 3.243393384 4.190152769 3.692192126 2.465526561 1.256372699 4.087392457 2.560943591 5.47507585 2.807051086 3.628604744 3.7964178 4.920367673 3.475439631 4.357577873 4.868821768 4.505226713 0.464877101 4.112521991 4.775341177 2.979097854 3.072331483 3.896636924 3.863157016 2.022925428 2.251287169 4.927737534 3.690753284 4.965086285 4.098471547 4.708469101 4.503314855 2.684088184 4.545998626 3.65545313 4.437748359 4.394655802 3.010988388 4.008899078 5.061204893 4.13886103 2.45401195 1.953983917 0.205296111 3.988508878 3.813906086 3.707777488 4.477249749 4.648108725 3.046462587 3.690242651 4.519137849 5.1733046 0.195216736 5.019899417 3.446353932 3.510694699 4.758013647 3.154688663 4.152636032 3.399446589 2.541226364 4.92704426 3.744509154 2.332051425 4.561346499 3.57022554 4.720462895 4.715345792 2.291911696 4.097627684 4.532155882 5.261171351 2.098449001 3.664599928 4.43512973 4.780002575 4.891994981 4.805086124 2.629334533 4.530957138 5.327150648 5.248427446 2.382705331 0.057546539 3.49387728 2.316846724 4.599308269 3.672655713 3.130079744 2.377536285 4.285937724 3.787358796 3.171858257 5.045323833 1.340592909 3.751056574 2.460418932 3.078672472 3.918548763 1.893434581 2.819125659 3.740268046 4.730973595 3.719944661 3.311735829 3.076664299 4.021877549 2.465209616 4.785891472 2.665612199 3.02438261 4.853185391 3.283182185 3.280061113 2.014361398 2.579407251 4.49755281 4.675171878 3.016821513 5.249820573 5.066117161 4.790910444 3.373832383 2.868966011 3.719006536 4.409156516 5.319092951 4.884747212 4.088902671 3.844311318 5.100470554 2.821026404 3.513738633 4.194823456 1.741775181 3.071345918 2.167536565 2.583908025 5.001021835 -Deoxyhexose 3.760568554 3.809186227 4.226145461 3.997356997 4.084736387 4.296965209 3.849157381 4.127491988 4.613837607 3.417551827 3.560839941 3.786335624 3.807161832 3.447998581 4.160597935 3.856635697 4.332878095 4.66252168 4.216584698 4.380411419 4.291223004 4.238279137 4.81272652 3.666481167 4.732201236 4.703935912 4.430350757 3.99189936 4.04915368 4.504551033 4.731582287 3.771718494 4.227191288 2.811917615 4.240014592 3.918430457 4.543848436 2.705095721 4.553469946 4.293614273 3.956723771 3.034497894 4.30681946 3.978471133 4.054244916 4.426937759 4.111246294 4.362523867 4.254576603 4.001677866 4.509975075 4.258775465 4.394193453 4.238967392 4.109243502 4.584278613 4.692692991 4.299318717 4.185801008 4.271784759 4.239609366 4.111442083 4.180050098 4.348285204 4.185535603 4.317112125 4.637157246 4.401406269 4.816315249 4.385098524 4.483539194 4.560590374 4.303483935 4.381171873 4.632834934 4.544035911 4.421060336 4.802983751 4.625538306 4.174496985 4.352943162 4.456902753 4.300962505 4.303691571 3.607576534 4.329142002 4.294692643 4.412638325 4.411008838 4.626010898 3.349336208 3.440375157 3.807978058 4.412379809 4.125696009 4.291631359 4.162927259 4.570754258 4.586271583 4.400470215 4.41110147 4.420855334 3.603408955 4.215333602 4.072682122 4.766518096 4.435857511 4.525217886 4.294454377 4.396683784 4.593248135 4.614804934 4.492702568 4.067914786 4.576610098 4.152063026 4.328666397 4.241052345 4.303866199 3.996685258 4.320849142 4.295031702 3.78814012 4.36435315 4.56429552 3.483083903 4.726027769 4.791514429 4.386124626 5.109249774 4.415854105 4.79379773 4.969251572 3.98918257 4.328383776 4.438974955 4.593483943 4.220451372 4.59292316 4.475351987 3.768811919 4.193401864 4.884088421 4.136397083 4.65724137 4.562357317 4.685611444 4.542884259 5.04125391 4.433384581 4.135259054 3.81497526 3.890972055 4.849193602 4.559505243 4.518003633 4.504955641 4.192956485 3.842609046 4.896459721 4.251055747 3.710024137 4.272208612 4.274836079 4.302148815 4.22096369 4.141296459 4.568607834 4.518316365 4.313603516 3.945305511 4.469963909 3.70663822 4.238006944 4.195157787 4.087620975 4.056777141 4.634997888 4.271058587 4.402391067 4.168505033 3.538183103 4.599999019 -Dimethylguanosine 4.052598091 4.269906676 4.197531974 4.350022732 4.408428725 4.310143565 4.315772202 4.497621425 4.248062177 4.385290686 4.31060815 4.439865506 4.117313141 4.238034116 4.349461783 4.267852304 4.523557723 4.177409002 4.443593705 4.249982427 4.264437279 4.315286246 4.263334536 4.368490467 4.158555509 4.053279803 4.335105522 4.416714625 4.524236962 4.447563007 3.892995373 4.306731769 4.348326754 3.870416412 4.323312776 4.132845502 4.220468862 4.120617112 4.113696024 3.995702319 4.411970414 4.103047742 4.153782928 4.142907138 4.210409088 4.323331744 4.420929126 4.301298717 4.409565295 4.38043486 4.147382346 4.544228438 4.318337512 4.445982334 4.343192459 4.289728938 4.342153391 4.251355065 4.4803938 4.321025999 4.495658489 4.342892479 4.359914926 4.509807301 4.618175277 4.525792351 4.347023552 4.407776621 4.165750492 4.472909617 4.503917805 4.224508207 4.450533444 4.688727091 4.368343997 4.077805299 4.268858755 4.339474419 4.461990079 4.507822879 4.156882681 4.288235055 4.404183377 4.473328106 4.499344729 4.190944073 4.350903492 4.349052698 4.420649696 4.388287448 4.490991976 4.41048368 4.328792027 4.149446407 4.489456219 4.489672244 4.472116071 4.452227831 4.691774533 4.528826723 4.204184628 4.374788165 4.490225441 4.436155858 4.357635183 4.376995788 4.501521918 4.3427077 4.266639333 4.423609822 3.928622121 4.236910743 4.265015662 4.382973877 4.200708016 4.145651715 4.266810415 4.246853829 4.34511265 4.438016744 4.767733324 4.29671889 4.48632068 4.341425388 4.597428982 4.442621963 4.105507983 4.140298855 4.361849439 4.282905367 4.465095606 4.381214155 4.260714789 4.618260841 4.560164845 4.299429652 4.30788004 4.252873069 4.077630542 4.192799426 4.503213288 4.257484628 4.168284546 4.486169578 3.980735647 4.181693719 4.487989479 4.068118023 4.251887455 4.294833602 4.304977814 4.425565166 4.387552882 3.975011807 4.39090676 4.444197383 4.139105746 4.221659862 4.37468351 4.392707281 4.738718881 4.507497005 4.437873767 4.383635659 4.348774175 4.257027772 4.358071689 4.484260226 4.596796355 4.466143315 4.469527013 4.051247802 4.408126087 4.313469692 4.455645709 4.408337932 4.442947164 4.517358742 4.481542797 4.237602377 4.543725868 4.547476016 4.412187226 -FMNH2 3.565083008 4.208395129 4.034408777 4.233036501 4.597363712 4.19974499 3.970691407 4.554182224 3.873713186 3.734016786 3.958395779 4.336754873 3.732100313 4.252491589 4.506793318 4.101970496 4.340524455 3.913764145 4.400011601 2.592784091 3.866454478 4.339455353 3.951149386 4.269054968 3.396649215 2.536137908 4.268475381 4.383205167 4.640872044 4.526935297 3.847653437 3.8707237 4.429443753 2.479225461 4.441108271 4.418227033 4.19061762 2.968350983 3.631480073 2.927251401 4.465081322 4.005022162 3.727870408 4.232394961 4.161865497 4.480744315 4.296695206 4.244514342 4.073333018 4.236326175 4.17107333 4.798755543 2.764623987 4.633891158 4.248045477 2.734752171 4.096033932 4.096888095 4.614751154 4.466184229 2.998210284 4.43540726 4.271288795 4.445165955 4.474167064 4.702870404 4.422856676 4.528445732 3.028079815 4.566069801 3.92724642 3.790738407 4.518227897 4.715110648 3.899335873 4.171738237 4.082420215 3.885569944 4.428287521 4.526961694 3.615976946 4.477902713 4.387443716 4.529906944 4.32881877 2.6098687 4.352588521 4.070361752 4.282696156 4.16274804 3.981768396 3.773867985 4.243990753 2.618928452 4.607593133 4.821916592 4.516175475 4.547547496 4.536692842 4.29938213 3.740287569 4.580086966 3.293707814 4.550790012 4.240547001 4.398862883 4.456629878 4.296152996 4.360058458 4.338842809 3.981786801 4.108237518 4.513641957 4.487776783 4.00457189 4.448333881 3.390934494 4.378852533 4.276945574 4.252699458 4.69485089 4.524718011 3.867898367 4.304310168 4.712737057 4.359022191 4.18511935 4.156708485 4.524617808 2.933984202 4.566067474 4.008171097 3.160981709 4.681638156 4.542660818 4.370196964 4.757255946 4.752066823 2.697363186 4.064090106 3.919573286 4.369840441 3.043694503 3.222456334 3.301555156 4.225423708 4.3129138 3.422755742 3.174700911 4.165784489 4.369309296 4.570857596 4.45759381 3.548831629 3.666590862 4.230115004 2.932419277 3.983732741 4.158114109 3.911488775 4.35561988 3.155183627 4.477923661 4.599414643 4.486222695 4.242439208 4.396911723 4.687778973 4.642563981 4.419447014 4.510127003 3.782346568 4.432969278 4.386810204 4.40141419 4.252857393 4.709510445 4.666792332 4.700792166 4.427825877 4.476774363 4.532662808 4.535470512 -Fumaric acid 3.567560782 3.840096674 4.384063693 3.416630038 4.091963642 4.012107192 3.671532307 3.840724307 4.881027453 4.009271949 3.83179901 3.802339511 3.844749988 3.722821152 3.948375326 4.03025341 4.001416754 4.680681503 3.98267978 4.378819798 4.242766105 4.244078263 4.68821659 3.771889587 4.797782976 4.904606977 4.143319579 3.722666007 3.767446777 3.908773927 5.024939027 3.983507301 4.073936288 3.697942238 3.97825002 3.812893158 4.525422476 3.822121327 4.736023443 4.15440702 3.860333481 3.662480191 3.736597845 4.069205605 3.801466619 4.290407375 4.045010884 4.096662862 3.978596862 3.558277588 4.213042242 3.998573131 4.411598194 4.163943213 3.912899608 4.510803499 5.107341943 3.876044905 4.199766504 3.762082548 4.485876962 3.944954794 4.112209759 3.776608609 3.841772354 4.183303934 4.252617734 4.065853899 5.140258281 3.938473959 4.511974928 4.811590656 4.198253839 4.208241735 4.606903937 4.548983254 4.569392809 5.020436127 4.112396559 4.073816653 4.622626686 4.183176556 4.161016879 3.975057034 3.947501889 4.091334494 3.846246067 4.689107582 4.408307776 4.436301373 4.058452436 3.754350401 3.864976008 4.105540287 4.032899586 3.992520493 3.876083173 4.830667323 4.178699596 4.806959236 4.142349942 3.900269796 3.829991891 4.069802645 3.990968431 4.345192778 4.595581854 4.266618517 4.022117896 4.2077283 4.873141791 4.790806951 4.143331351 4.094063623 4.511287966 3.988210369 4.196524176 3.935910174 4.095708386 4.193018366 4.10955338 3.853243642 4.133924963 3.975114206 4.085273535 3.91948594 5.075094791 4.617504151 4.101968871 5.241395328 4.089361868 4.640535889 5.21518482 4.173129367 4.351925828 3.87254539 4.146135801 4.205913808 5.011946149 4.609900403 4.102699737 3.991920093 5.245301831 4.134617829 5.075064684 4.528611131 4.848768098 4.710690867 5.382441854 4.432107411 4.176137807 4.038783659 4.072610148 5.054446544 4.476023621 4.662139994 5.014253699 4.409877664 4.1779154 5.462612524 4.178397702 4.034830849 4.046387035 4.020659596 3.873157913 3.610232993 3.93682221 4.212162178 4.032269381 4.134989667 3.741292877 4.086220984 3.641054179 4.078297846 3.979560896 3.951426663 4.0507192 4.356254053 4.108875888 4.459749533 4.305009784 4.154146083 4.471819148 -Gentisic acid 4.300974169 4.584677426 4.764176038 4.06266317 4.431808402 4.238883353 3.866571129 4.217908822 4.388629571 4.663981312 4.266877372 4.291444878 0.925459206 4.584132488 4.356579628 4.152886084 3.777807654 4.462717416 4.187362508 4.379184867 3.994990552 4.489944186 4.177670591 3.197646075 4.143611401 3.998708926 3.488895287 4.49213756 4.291209398 4.310998967 3.958936408 4.037913033 4.701580941 4.380518732 4.355886643 3.570932345 4.595141442 4.186372302 4.673993801 3.240354603 4.22317143 4.34362375 4.06939992 4.537082183 4.039645221 4.34576338 4.055249872 4.140239099 4.601503269 4.373333044 4.336395925 4.395472016 4.083270269 4.881782054 4.617221475 4.310419799 3.693682469 3.971810821 4.528144875 4.654841123 3.768661192 4.786458501 4.521853109 5.025644074 3.982728888 4.848774131 4.419929142 4.195207149 3.71952507 4.694076213 4.252431764 4.098580155 4.457247277 4.271601463 4.129519744 4.02609141 4.734731284 4.686301384 4.478153894 4.398400702 4.324726125 4.104525334 4.22576513 3.419782328 3.78288979 4.23034049 4.199261975 4.225005783 4.698532517 3.428063992 4.188785882 4.35534811 4.201475341 4.529711902 4.681479154 3.263892525 3.886368369 4.11201537 4.178380299 4.436971903 4.02957784 4.773213652 1.366079912 4.477947005 4.030246108 4.148919747 4.162430993 4.511599374 4.916967387 4.294664201 3.992813001 4.053692075 4.928164052 3.862644014 4.162641544 4.662465559 3.779869486 3.886963784 4.183640336 4.350930643 4.240007248 4.011548539 4.574527801 4.415473142 0.878222932 4.305325216 4.526488439 4.260930169 4.342992414 4.46895081 4.893847683 4.419042911 4.277484652 4.3533748 4.595113826 4.43884883 4.237103947 4.714395742 4.393736504 4.536663736 4.055413049 4.274321753 3.943228905 3.738522556 4.025149465 4.179311502 3.926101948 3.936766844 4.675558878 4.356676059 3.842253879 3.964004114 3.86112861 4.058941978 3.860813279 4.142543209 4.165567663 3.698324423 3.98721059 4.297250947 4.079649787 4.138448054 4.547512441 4.036246312 4.349987054 4.236659067 4.280257663 4.266744636 4.379716616 4.532161215 4.077253524 3.841269212 4.696532349 4.528242826 4.410324016 4.402729127 4.101888156 4.488183103 4.018575723 4.366776262 4.513499356 4.807457299 3.686177008 -Glu-Val 3.70666622 4.310927172 4.289508698 4.376817954 4.72188894 4.392127881 4.049237595 4.639082002 3.821355703 4.266130415 4.284175627 4.378978069 3.906109263 4.152752192 4.350452304 4.362779118 4.416866844 4.527326869 4.135738598 4.238758535 4.059163904 4.270617853 4.013038556 4.101742789 3.924571246 4.220714116 4.744405675 4.115053019 4.417116589 4.381296648 4.039283935 3.820099447 4.405153911 4.044221147 4.017472529 4.608555228 4.447626989 3.74522803 4.315010353 3.920601108 4.564197092 4.019064285 4.090617721 4.529227654 3.985450945 3.837148292 4.054284957 4.515650688 4.295487951 3.897571748 4.568120016 4.202248138 4.493703478 4.002694787 4.397870233 4.276456292 4.464801323 4.48006596 4.284473803 4.452749729 4.583315737 4.176740017 4.436546934 4.043574325 4.48191981 4.518593587 4.582609617 4.550368273 4.194412184 4.430053168 4.332653306 4.516097638 4.122816826 4.418055309 4.311167887 4.527135021 4.193220117 4.325525823 4.431114072 4.412475696 3.961759124 4.472920562 4.491854826 4.353161204 4.230446609 4.461841701 4.240114051 4.261996417 4.229056336 4.509750988 4.594264015 4.265426127 4.158068857 4.367438388 4.479172751 4.624056505 4.2117965 4.062587596 4.479710338 4.327326786 4.204462767 4.438829314 4.363576514 4.287107355 4.494813529 4.32899983 4.615795946 4.378240925 4.464453227 4.317035795 4.20294491 4.275224415 4.379870567 4.350606526 4.384260999 4.290580334 4.087801267 4.383898237 4.268091741 4.44075611 4.358408187 4.295002064 4.315325088 4.458625434 3.958149971 4.63928543 4.264634104 4.527305062 4.323019435 3.869954663 4.216087189 4.561983858 4.258991725 4.630221462 4.283141961 4.360775599 4.30971222 4.117800265 4.327466748 4.554773463 4.363406949 4.062461163 4.427888115 4.487732816 4.259478468 4.351510889 4.559948566 4.207323508 4.396105927 4.269430146 4.537192424 4.575133862 4.53503675 4.208887536 4.060288407 4.242601782 4.216701385 4.423571944 4.045791977 4.149163676 4.435973623 4.243145897 4.487064413 4.557092107 4.444706032 4.492528407 4.446077652 4.609683839 4.418081995 4.203722142 4.372006572 4.403779348 4.40372037 4.10756845 4.560273507 4.467803675 4.46799011 4.300581145 4.497071019 4.029266802 4.094641593 4.384376434 4.555933527 -Gluconic acid and/or isomers 4.288424392 4.586464143 4.096406768 4.743170328 4.614798261 4.334139437 4.334812906 4.311405036 4.302074672 4.417309999 4.492846018 4.287708199 4.069351094 4.338178918 4.244554179 4.155565546 4.455517406 4.305656617 4.286882088 4.501016356 4.633382629 4.237331943 4.333312107 4.541545839 4.363970996 4.250851577 4.229871214 4.124341226 4.302626561 4.223284005 4.27663771 4.66965947 4.437051103 3.990947766 4.410325378 4.406677391 4.289133131 4.891101012 4.59474552 4.024250536 4.30814475 4.335607668 4.465820267 4.238130867 4.152474787 4.477980082 4.775393527 4.331275942 4.315858666 4.86116818 4.306486229 4.463550618 4.255787862 4.565648228 4.098849778 4.225365836 4.464309223 3.951214582 4.294821998 4.204050582 4.520976448 4.192166713 4.251692465 4.571597715 4.395211919 4.502530481 4.382810711 4.396060235 4.297746803 4.172879836 4.648445547 4.435480638 4.334860488 4.637108479 4.419658139 4.038422025 4.319330704 4.685101468 4.208779342 4.502420339 4.093845636 4.127934308 4.16859421 4.535808364 4.673648155 4.419672503 4.140732801 4.196191326 4.333772597 4.291233588 4.79131544 4.498230116 4.181557915 4.215922508 4.339138858 4.57319021 4.529636955 4.612799033 4.919131291 4.9284841 4.471982281 4.440686778 4.615649344 4.287490778 4.262995325 4.201766817 4.54356148 4.292915998 4.369026835 4.312853392 3.857356142 4.098567751 4.645152114 4.501253275 4.126585605 4.119398536 4.511175985 4.006067211 4.728682092 4.19126913 4.784383669 4.218583032 4.547149993 4.409090468 4.51924787 4.12824995 4.338278599 4.230104604 4.403666108 4.136804607 4.492035639 4.543837928 4.421245944 4.644026482 4.823819105 4.457334337 4.693968815 4.540632038 4.515255439 4.454671313 4.490168666 4.268034809 4.538180913 4.562580442 4.488559141 4.456053604 4.957910441 4.0825066 4.871432432 4.450047507 4.351347092 4.611879918 4.301500998 4.042500906 4.746972737 4.307252959 4.202920681 4.146884036 4.55515979 4.707612866 4.960789453 4.41567857 4.30492075 4.287666609 4.258084569 4.097221445 4.200243655 4.569986114 4.752594107 4.230731381 4.115842036 4.035500892 4.018950475 4.149248577 4.255083634 4.193371109 4.197902024 4.609683981 4.444646774 4.222413604 4.686411136 4.698504562 4.655849225 -Glucuronic acid and/or isomers 4.271366191 4.701159301 4.123024802 4.593438405 4.461186024 4.461209004 4.403805891 4.311554558 4.399577546 4.496805888 4.500638666 4.164579599 4.334987057 4.376192557 3.991583612 4.186607076 4.347665477 4.486804468 4.500537372 4.378087193 4.763216754 4.262786103 4.405584331 4.436115874 4.833583028 4.427332438 4.254928471 4.191148247 4.164003858 4.211414357 4.40029428 4.652006767 4.234581018 3.925505755 4.29158863 4.63972097 4.355845373 4.791065561 4.550170283 4.536819879 4.199876416 4.352640002 4.454134858 4.284097379 4.123958468 4.313868915 4.565713644 4.2227023 4.284026971 4.804028593 4.34685005 4.31365789 4.269580119 4.384673516 4.19370113 4.400954361 4.46946632 3.930447474 4.114132741 4.161409986 4.657764195 4.110944031 4.304024641 4.496537101 4.340157285 4.460184295 4.48676052 4.351511201 4.609899836 4.194347929 4.71445962 4.451351678 4.320990064 4.509829833 4.407099529 4.274713387 4.179513012 4.728828996 4.275315177 4.524858145 4.155684006 4.134553771 4.138420925 4.52706411 4.542523828 4.353587554 4.117694967 4.221735263 4.395375484 4.441417 4.757241675 4.557190558 4.336935492 4.313678423 4.165956075 4.438654172 4.317108606 4.643222381 4.823917089 4.757124104 4.526940555 4.293017068 4.634497537 4.304945987 4.128651393 4.236591095 4.62083142 4.253793055 4.260887261 4.463076034 3.947016873 4.252188133 4.601315978 4.309012716 4.218295889 4.104346454 4.651257929 4.102027888 4.576388588 4.296127887 4.925470856 4.236317019 4.473424798 4.420078908 4.581094731 4.126071767 4.465282709 4.370626161 4.4526407 4.409319087 4.353225366 4.578216176 4.780284989 4.689984852 4.724880212 4.400270774 4.637205492 4.533178539 4.637404525 4.365253024 4.289205138 4.772162488 4.718525802 4.572691117 4.615688571 4.483896448 5.031608579 4.205305746 5.033855141 4.49037167 4.140360089 4.396103662 4.110661472 4.206002781 4.684798049 4.464536729 4.339877584 4.109274715 4.508938492 4.848693614 5.033430477 4.367734941 4.334701612 4.248635497 4.240374668 4.032511335 4.236367275 4.649372693 4.771255786 4.283868821 4.06419123 4.137905682 4.170213881 4.250849781 4.19224627 4.149106184 4.20204857 4.833398932 4.340235864 4.415464831 4.563314371 4.694615119 4.555721553 -Glyceric acid 3.928441136 4.286770493 4.273123 4.606753207 4.64100415 4.429627888 4.612894346 4.610948045 4.202411791 4.221061658 3.878630073 4.428565809 4.445767061 4.515143855 4.210898193 4.166359906 4.575555081 4.580435326 4.297340458 4.197865321 4.334587751 4.17863049 4.178598739 4.100926903 4.345698323 4.084210798 4.267958737 4.1002765 4.204520988 4.199363764 4.499614778 4.386924668 4.700949574 4.279806529 4.27608955 3.6171838 4.389084605 4.936596686 4.839891844 4.257990692 4.347674977 3.954513416 4.156313677 4.302203696 3.851900697 4.32199623 4.610968647 4.072599081 4.297140004 4.337220064 4.295564024 4.14503705 4.557721906 4.297157481 4.535912267 4.513219312 4.073307459 4.309830895 4.261370736 4.169953605 4.325160686 4.125384861 4.492016277 4.182951346 4.27418143 4.455514949 4.252490733 4.135499815 4.959001676 4.208756998 4.255658201 4.510071226 4.351455709 4.353018111 4.300336458 4.286622889 4.315764156 4.70714448 4.178419881 4.58680404 4.155225378 4.221365498 4.28357326 4.220797452 4.492940184 4.283305837 4.214136554 4.40030801 3.878930795 3.917628299 4.051372805 4.693443443 4.082046293 4.443490865 4.500135979 4.344568955 4.440062967 4.704294898 4.704993631 4.709719753 4.038714981 4.490687448 4.87576752 4.094444621 4.202122109 4.076262016 4.40792521 4.193863259 4.526814771 4.432636968 4.06035193 4.242366649 4.300016563 4.513712914 4.349278523 4.251172035 4.152005968 4.093420178 4.28415043 4.472345674 4.432557868 4.210783209 4.343636549 4.280924321 4.446766508 4.358339775 4.073934813 4.554157338 4.339725371 4.310721585 4.21488806 4.900726429 4.730866086 4.366523492 4.543976549 4.46448814 4.371120421 4.512298743 4.234110766 4.641300242 4.357193334 4.314671053 4.542279793 4.831016079 4.370132937 4.361551769 4.749356447 4.228493064 4.514822819 4.646515789 4.778158946 4.370142115 4.308389396 4.458286906 4.740605349 4.274681914 4.6164659 4.456347692 4.322446637 4.255126871 5.247732175 5.144088293 4.644289353 4.324081338 4.017114805 4.166832239 4.409090138 4.105460028 4.168033923 4.255789191 4.44799317 4.128816434 4.226452017 4.031518286 4.13311698 4.044891998 4.146103434 3.781074624 4.391660363 4.034566721 4.341684644 4.515700719 4.236870172 -Glycocholic acid isomer 2 3.536032693 4.157624454 4.298946708 2.519657942 4.743202379 3.39570504 3.371440111 4.421920583 2.503637125 3.624656055 4.147178348 4.158125946 2.648425962 3.422973331 4.483293618 2.665736818 3.505113524 2.512092533 3.383278939 5.112191409 3.272766939 4.208323 2.575356958 4.115082081 3.217045903 4.702379575 4.561483821 3.471252879 4.577166533 4.186974325 2.474061884 4.112328406 3.587844246 3.826763987 4.900055495 4.585315345 3.966187289 3.56815921 4.2549843 2.710511973 4.549213369 2.246006939 4.084428672 4.464554527 3.730727402 4.15048329 3.659977118 4.593120958 4.410260041 4.042066293 4.564941294 4.248780654 5.039407221 4.396215615 4.220211336 5.106940358 4.188273973 4.753432265 4.719703688 4.549634781 4.655360686 3.886329136 4.365732779 3.918807491 4.818029932 4.939282744 4.201920401 4.089130179 2.844922931 4.433219112 4.525999827 4.725981348 4.001099757 4.623524075 4.208678699 3.940473596 4.967101792 4.200734883 4.209750137 4.908367108 3.872810389 2.577793143 4.33765289 4.404178344 2.543490516 4.141548374 3.508112087 4.12943616 3.660550284 4.220594551 3.687523719 2.767088158 2.443559356 4.510595559 4.484435491 4.633007682 4.233395418 3.393447626 3.433010365 2.605926666 4.858259157 4.643363581 3.075541631 3.834661675 4.803825432 3.236413412 3.85235151 4.605758379 4.548668362 2.761326164 4.103823816 2.186710204 3.346652109 4.262282784 4.383628735 4.154928305 3.173874266 4.465277975 3.700816243 4.12181461 4.589971494 4.310824712 2.847264644 4.372200803 4.666494075 4.479254269 4.441723528 4.306119965 4.413075493 3.674599668 4.501349894 3.974337969 4.536102309 4.374249149 4.402790156 4.102828814 4.641836485 4.931167503 2.540533851 4.016734529 3.882649308 4.611452286 2.917099233 3.018699354 3.862667826 4.569708658 4.195328578 6.025757653 4.717900745 4.109461592 4.262823299 3.959607876 4.473052464 4.108500163 4.242025512 3.949034217 4.2055663 4.035383383 4.068856044 3.819168201 3.361419303 3.006057786 4.160477165 4.629322278 3.931442908 4.583369317 2.52265633 3.864044121 2.979836788 4.045046817 4.267926146 4.048694802 3.926404985 3.843748764 4.59413546 4.698549998 2.714472817 4.412781845 5.234317683 4.536384237 4.202485253 4.682541821 4.487952687 -Glycocholic acid isomer 3 3.467331262 4.170019176 4.04584231 2.687939091 4.763984145 3.371073818 2.494700341 4.302818389 4.45399502 4.165655862 3.527396783 3.730585908 2.629218779 3.974577013 4.802508576 2.743153524 2.656180829 2.639756175 3.542011058 5.402272234 2.433761955 4.001526184 2.580462292 4.183075561 4.532942515 4.91137872 4.161312222 2.591561029 4.393354458 4.274987453 2.624819769 3.167670574 2.525878409 3.44211031 5.054551403 4.65929276 4.194470749 2.762163163 4.203149754 2.681079551 4.338768539 2.388412598 2.502714904 3.778795532 4.125938628 3.591436427 3.984097743 2.500698032 4.518881937 4.225983659 4.682757884 4.339686802 5.162326893 4.56970268 4.178683 4.353258076 4.492312217 4.49550535 4.829897118 4.121161592 4.959909396 3.67359465 4.326996595 2.466536354 4.471239798 4.762237981 4.006352223 4.059831908 2.891283149 3.855337397 4.403548201 4.596942517 3.847451042 4.599716326 4.11146372 2.995880319 4.914134649 3.623684349 4.054143915 5.154447667 4.209719859 3.197338344 4.342324125 3.64608438 2.673888777 4.184418421 3.49755383 4.102705898 2.847451728 4.069953636 3.151155642 2.897919474 3.535559038 4.476392851 4.506888278 4.640959992 3.695300023 2.634711625 2.705573898 3.892964816 4.868357281 4.741362155 3.804761636 4.090670268 4.849567967 2.684060467 3.98536555 4.767495699 4.624236904 2.739978116 4.235944884 2.323464628 2.334232998 3.679268851 4.505571868 3.799660576 3.173232091 4.392114814 3.46296181 3.474923848 4.550923638 4.610294603 2.946620374 4.148855703 4.267692032 4.509845676 4.237966062 4.153686941 4.634871583 3.476856256 4.31635168 4.048111723 4.626485841 3.582603081 4.234639337 4.001699954 4.989873042 4.858925268 2.633326774 4.320459742 4.623435508 4.78853966 3.994614008 3.813997328 3.850859237 4.628223874 2.919864842 3.365408732 4.596921597 4.022860408 4.653440735 3.325230069 4.42447248 4.328408788 4.32751312 4.30098646 4.001387705 2.465031453 4.178630302 3.025340403 3.391410045 4.116948408 4.131858156 3.741293737 4.22360699 4.418004585 2.516043568 2.581272632 2.964046324 4.151510187 4.024158064 3.343212416 2.479626288 3.055575302 4.49018465 4.406945093 2.687871809 3.945995402 5.960429978 4.445126639 4.082619463 4.560025299 4.427960683 -Heptylmalonic acid 4.299341699 4.587916986 4.245114639 4.101908743 4.270874337 4.417991574 4.389124895 4.433952209 4.023465338 3.178928661 4.334173906 4.085223134 4.12631072 3.976001645 4.317494727 4.260280913 4.353529838 4.372408327 4.387316136 4.096800815 4.348361642 4.575197828 4.279671433 4.302046194 3.968492364 4.259355149 4.488639946 4.210616387 4.553557477 4.267628155 4.258225225 4.165941408 4.138713958 4.128371814 4.386588411 4.128157269 4.204054638 4.070802904 4.189612456 3.871673193 2.810881009 3.917182417 4.225714769 4.12660887 4.122921351 4.217599113 4.038259209 4.316820062 3.92937153 4.34567719 4.200202588 4.21874852 4.383751316 4.320500946 4.384915425 4.266910187 4.243456253 4.268981923 4.154994917 4.367063825 4.579474298 4.15440187 4.282061347 4.393613461 4.094841008 4.694408792 4.482884297 4.354927869 4.145848602 4.379481338 4.43351869 4.084361267 4.382022154 4.523537809 4.330448318 4.014939866 4.280868336 4.447454727 4.520675798 4.763367 4.137858374 4.36968073 4.384717857 4.290442682 4.336049154 4.306504961 4.135101302 4.430871761 4.002378762 4.380132417 4.322680735 4.729687254 3.921150585 4.533774511 4.389253474 4.308995579 4.315712146 4.302363603 4.65561906 4.253077044 4.446069206 4.403475926 4.407114925 4.46916994 4.447080367 4.383714826 4.33772838 4.342121246 4.386683226 4.586079446 3.92659341 4.030748056 4.501346433 4.442128437 4.167966127 4.426717505 3.93526222 4.280209598 4.400839445 4.287299163 4.822050529 4.280223497 4.300257928 4.197441025 4.39458742 4.363714115 4.366069656 4.369664727 4.406489142 4.265505322 4.46858944 4.551488409 4.457948422 4.635960338 4.381154144 4.441256531 4.625869451 4.586694526 3.830120094 4.547904731 4.203003359 4.357710018 4.215141513 4.704270183 4.490997194 4.511836712 4.773444499 4.288127062 4.739196982 4.46211346 4.375795785 4.252357671 4.233088587 4.372344159 4.435643736 4.256285744 4.265061084 4.210479466 4.536633127 4.537628515 4.676421216 4.370838851 4.54567416 4.247712169 4.655694544 4.446052547 4.538551442 4.673979925 4.886256786 4.31906369 4.307278845 4.344951304 4.306520411 4.033535609 4.392998165 4.313706179 4.46248253 4.464805334 4.315697852 4.568915849 4.203649774 4.68775279 4.641594557 -Hexanoylglycine 3.700494627 4.288871652 4.154404935 4.076289465 4.575927515 3.904992197 3.877884894 4.230920953 3.912197505 4.273305742 4.04434945 2.993146422 3.84732681 3.773504324 4.685415827 4.26524319 4.055709818 3.874207291 4.721702794 4.721865525 4.074654967 5.165928117 4.217471496 4.759010737 3.440134915 4.036433773 4.111448656 3.696996627 3.828093211 3.969416085 3.371515451 3.893078862 3.924494652 3.744384645 4.299485384 3.825071824 4.292822345 3.472324466 4.060129116 4.02139235 3.602056594 4.019331842 4.452872236 4.058684176 3.704841558 4.113694448 4.243168488 4.291987266 4.093927531 4.42962114 4.231859965 4.41308139 4.127127886 4.590475637 4.164126598 4.239903169 4.263443759 4.095233506 3.948729151 3.630245817 4.390515629 4.531417942 4.127467131 4.382605722 3.641129253 4.667126208 4.499317776 4.100654988 4.331412623 3.825943385 5.050810051 4.424137617 5.023901082 4.627349096 4.425803649 3.953190556 3.800013717 3.387310875 3.98224588 4.160874031 4.025227766 4.240543744 4.413778962 4.427210559 4.499488755 4.400583094 3.654638749 4.671665856 4.149785773 4.056785881 3.854814709 3.874020972 4.126766339 4.731710777 4.264126464 4.485543686 4.086891547 4.596189218 4.379696931 4.558138326 4.535314492 4.394477612 3.946615262 4.464555803 4.203129498 4.609836496 4.584734376 4.379476498 4.115377816 4.173452852 3.860464301 3.853873629 4.106562063 4.768727148 4.219198021 4.032664636 4.162961393 4.356278414 4.86248789 4.269870265 4.621240262 4.246288764 4.130236692 4.195049429 4.628061846 4.041258601 4.430404415 4.198708588 4.415141749 3.762758065 4.677546029 4.298691096 4.523061592 3.975102972 4.418691095 3.929631039 4.257038095 4.594092916 4.579044601 4.07388784 3.942673155 4.192940523 3.838638669 3.985651255 4.281830481 4.534500588 4.518562277 4.567908445 4.100328869 4.176395675 4.336645865 4.746218793 4.271558047 4.314564898 4.132986243 4.296508856 3.896188465 4.403554337 3.776969919 4.072859857 3.943616844 3.915657387 4.110123161 4.993007277 3.939471184 3.850110737 3.984209632 3.819836878 4.120613502 4.762192373 3.85077852 3.743866422 4.082495999 4.169428674 4.247367805 3.701030497 3.782027769 4.363680085 4.333121886 4.719125891 4.829008954 4.236023979 4.450432172 -Hippuric acid 4.281181406 4.274764926 4.030600936 4.4377587 4.105510329 4.297233813 4.362889394 4.210852492 4.324765336 4.328093819 4.358286798 4.242481939 4.235294745 4.374712297 4.39645747 4.205689469 4.344658945 4.229599057 4.440386625 4.41045519 4.328135438 4.28950172 4.389438315 3.618722405 4.546502642 4.27928942 4.260910723 4.270060243 4.298188292 4.138378854 4.365884829 4.348309997 4.187430215 4.210255226 4.301518791 3.994188744 4.472814133 4.556826429 4.662422262 3.890562992 4.301730957 4.057448074 4.21002059 4.355647617 4.045400853 4.329895602 4.322173362 3.834974431 4.45184378 4.606589789 4.388172638 4.151875298 3.999333439 4.304840899 4.216879626 4.40497743 4.224938416 4.087002099 4.211363835 4.237846424 4.503335486 4.268106624 4.733404738 4.356578299 4.540218616 4.193280808 4.319896168 4.48671195 4.482043682 4.178296434 4.660852766 4.20366686 4.310835914 4.286814768 4.10728861 4.291238889 4.380042706 4.922998331 4.478193264 4.270458553 4.319780156 4.392282318 4.226292111 4.408696132 4.331386823 4.148944199 4.274367842 4.617327952 4.552965506 3.893501845 4.614562993 4.884670776 4.407130077 4.220684568 4.228891984 4.327189976 4.36006739 4.409281652 4.484422172 4.69733527 4.539179502 4.475007184 4.315367934 4.374963685 4.371871127 4.287049949 4.589736242 4.489876183 4.448628035 4.640588131 4.188972462 3.996302392 4.790488834 4.276373806 4.435834282 4.23276951 4.685424215 4.106025464 4.25233276 4.159998736 4.101688019 4.242501128 4.559037747 4.007443418 4.256428672 4.281113631 4.095520474 3.924342946 4.128061232 3.889590709 4.151648869 4.285397077 4.728645432 4.741148141 4.585295007 4.533389542 4.382599634 4.363833136 4.812642141 4.593856163 4.846698618 4.302381024 4.520806167 4.373805782 4.402355933 4.170850464 4.698599386 4.08915133 4.946422722 4.427300849 3.962706786 4.260480364 3.748521079 4.453949385 4.578057907 4.569995861 4.291736306 3.826629402 4.499493406 4.605220817 4.836919162 4.535375651 4.13720766 4.048475513 4.258218387 4.113680538 3.943688485 4.514435711 4.640780843 4.143918073 4.072874384 4.35791414 4.256345532 4.148999488 4.134123407 4.194779022 4.254028219 4.539702312 4.099636862 4.351963388 4.456370849 4.751454705 3.896687817 -Hydroxybenzyl alcohol isomer 4.238095945 3.602193865 3.948782363 3.368220034 4.324214366 4.043064848 3.778587616 4.278639704 4.578267158 3.88599815 3.910158559 4.149224738 3.83544383 3.636450775 3.920965394 4.055184269 3.967744016 3.95438243 3.840417028 4.615547066 4.075727845 4.111320633 4.011566708 3.826437949 4.242439967 4.385580069 3.647015945 3.903041839 4.416234287 4.206459426 3.981062813 4.34793272 4.136204117 4.054272057 4.26208997 2.618565082 4.154186878 3.785708712 4.46076539 3.996754115 4.468887035 3.667304739 3.672568761 3.769788931 3.57958633 4.490505476 3.817725974 3.920914438 4.990518828 3.805283938 4.265493802 4.196331358 3.884832901 4.333636998 4.14591893 4.418813752 4.155670063 3.924153826 4.814997891 4.535243211 4.231423076 3.78947273 4.723121412 3.976255353 4.333769207 4.059959077 4.289629231 3.910171146 4.156976673 4.01458566 4.269220734 4.31459281 4.114280729 4.432281478 4.64705089 4.404234273 4.603482331 4.267855985 3.977068906 3.933572706 4.214823939 3.881594303 3.653798241 4.32665794 3.750840076 4.325983718 4.912840068 4.542411988 4.613574103 4.195678046 3.945161317 3.721114131 3.966845221 3.872586236 4.219960639 4.496731561 3.898041059 4.882479632 4.42627767 4.328235308 4.294927583 4.630495646 4.25622935 4.133590699 4.162605733 4.372019817 4.287660371 4.479711336 4.174157489 4.120745738 3.82068464 4.245268805 4.070527458 4.036357352 4.638982812 4.074242087 3.818249513 3.599702831 3.971269738 3.46108935 4.036540915 4.516148364 4.612132391 4.468767731 4.303020879 4.115533454 4.650413816 4.19214737 4.218245071 4.063104951 4.393212353 4.406739821 4.371388454 3.847027409 4.659754156 4.20053985 4.297973276 4.40761158 5.525149578 4.182043465 4.322445192 4.099210001 4.268751616 4.443693583 4.184085991 4.233128083 4.619077472 4.450312072 4.49148768 4.765013638 4.18336194 4.311638131 4.034342256 4.141411593 4.197153012 4.166333722 4.374668288 3.901828407 3.642516999 4.252584517 4.457777181 3.623378123 4.245376308 3.907968699 3.73256083 3.990035382 4.13804275 4.039730651 4.070395479 4.458161978 4.007137476 3.868736136 3.870190818 4.187933308 4.223019968 3.973337482 4.373276529 4.17072504 3.988192913 4.114129541 4.236625508 4.189598627 4.550228372 -Hydroxyphenyllactic acid 3.959217417 4.7746982 3.457264319 3.805230444 4.567749234 4.413443475 4.398338756 3.899031787 4.182781481 4.052861502 3.701510177 3.727090801 3.832110389 3.945884164 4.001123201 3.93428456 4.061211166 4.452515919 4.651141269 4.221234657 4.551629486 4.014022002 4.347069881 4.607224561 4.140099182 4.623355189 4.229334657 4.610683883 4.300694283 4.257820381 4.196057652 4.033600172 4.190181129 4.363748239 4.36225888 4.529039362 4.58501606 4.721550016 4.48959368 4.031103382 3.887439925 3.421020593 4.209418663 4.399725994 4.344333961 4.233509276 4.196792095 4.46755515 4.057574804 4.237395496 4.512004238 3.728033819 3.203497905 4.328205079 3.501965065 4.175298261 3.96565232 3.880560295 4.33875911 4.003871643 4.612304589 4.336677673 4.282635551 4.047371866 3.778759797 4.369080432 3.951525215 4.112165721 4.409239866 4.004693373 4.986103581 3.88109775 4.408585254 4.225526661 3.201573806 4.27269161 4.190592708 5.077770746 4.44546873 4.287048036 4.288975789 4.541632632 3.806530397 4.403872445 3.718781541 4.298385818 4.279111453 4.435975955 4.342274794 3.669728066 4.055568739 4.270918034 3.77441146 3.899089252 3.607303096 4.20983163 4.151141669 4.290911369 4.457272827 4.208096346 4.338810266 4.145108336 3.792040108 4.198380221 4.170382368 4.466278666 4.586087143 4.012170362 4.277405452 4.562791765 4.407174915 4.395096692 4.316153913 4.261480471 4.14413833 3.634536583 4.757604108 4.003506306 4.410089439 3.781970132 4.968567493 3.797772595 4.079334447 4.09508471 3.745488717 4.053733869 4.335520026 4.609481364 4.155458247 3.339208362 3.996329249 3.983570608 4.74241778 4.360508239 4.407460709 4.266838128 4.281466815 3.462959414 4.29828428 4.223274125 4.378904878 3.402341252 4.387389769 4.499347989 3.862868802 4.648858889 4.977407635 4.258109138 5.093650954 4.190659695 3.598162996 4.093556916 3.690273805 4.444775963 4.035539612 4.211078784 3.60366961 4.031757488 3.953881579 4.932062447 4.902649063 4.325015164 3.961916218 3.655265521 3.477494018 4.067113425 3.748321748 4.847839447 3.844473841 4.281623768 3.542234664 4.720023914 3.979118095 4.135740449 3.923872798 3.877114564 3.662919671 4.687393606 4.39528041 4.843950551 4.546663495 4.766393928 4.61182424 -Hydroxysuberic acid isomer 1 4.144705403 3.914817917 4.118942163 4.016531806 4.513976916 4.522243053 4.285403698 4.342154264 3.924279126 4.366647384 4.469864155 4.976970144 4.162378033 4.049386125 4.240019565 4.334291758 4.542278478 4.389010605 4.138563572 4.438416093 4.498221059 4.303678684 4.221448876 3.988971473 4.435946462 4.241119434 4.262258144 4.79386579 4.488099749 3.945453277 4.393734888 4.397420668 4.301083657 4.380994205 4.127391755 4.204329514 4.254143488 4.44695043 4.522612738 4.381412852 4.299224006 3.990272339 4.394347075 4.040006973 4.567255087 4.435613289 4.400651854 4.212317152 4.542814939 4.375791888 4.329849213 4.359914932 4.458373621 4.543850609 4.11412778 4.447103472 4.20010677 4.538600054 4.228280646 4.325472577 4.252069179 4.220340693 4.351665407 4.3391945 4.023619504 4.489888042 4.523369458 4.20941117 4.194560521 4.249973491 4.361839662 4.005542959 4.648201559 4.56740739 4.081715484 3.848746942 4.26332104 4.124255829 4.460454156 4.827310291 3.995318425 4.229915118 4.291741862 4.610505536 4.647926358 4.868524459 4.306128222 4.257802822 4.21039602 4.58510712 4.60761948 4.639673641 4.077559092 4.409509612 4.711504573 4.776768461 4.126365396 4.93785731 4.456377159 4.556379124 4.541253146 4.192737214 4.559415523 4.296264528 4.140275927 4.299546615 4.115155954 4.381814031 4.24598474 4.379393303 4.347555355 4.085712798 4.860704482 4.45000418 4.254892161 5.085366473 4.269422264 4.103345178 4.335497007 4.616897702 4.650494624 4.36560137 4.357906847 4.19802683 4.246297818 4.304997199 4.580731277 4.383417485 4.153042026 4.193249037 4.532266672 4.210513682 3.877898772 4.41164339 4.553296486 4.392118999 4.255983333 4.245322848 4.375085662 3.501977743 4.11019149 3.071583994 3.923260626 4.251076891 4.470506744 4.150614595 4.652168676 4.312681933 4.581145079 4.319989308 4.123947159 4.698161147 4.258927502 3.898712888 4.282024265 4.150906295 3.804466045 4.475388248 4.275965071 4.427164904 4.597372388 4.447296374 4.269894533 4.885277779 4.668776693 4.038633134 4.296337821 4.311152862 4.769922833 4.330749606 4.32679194 4.05391565 4.559818415 4.063704921 4.851577771 4.229145143 4.338693741 4.20890346 4.325720566 4.55024814 4.458826922 4.683903096 5.206982705 -Hydroxysuberic acid isomer 2 4.295284686 4.351691984 4.050347912 4.476785326 4.474938192 4.145573966 4.098720809 4.632852997 4.448490639 4.39266973 4.312070036 4.109924286 4.219913588 4.19746051 4.592835007 4.327363558 4.446781103 4.636442485 4.355988418 4.409273441 4.483293525 4.489180971 4.196126612 4.267684629 4.141754605 4.130937904 4.209138076 3.754969139 3.764841597 4.207547204 4.096144918 4.259630436 4.124115295 3.927281919 4.183801393 3.832349421 4.299320282 3.783795559 4.2381878 3.96431657 3.111441418 4.162554788 4.260495207 3.82777952 4.173838719 4.212833395 4.274637707 4.48498412 4.508967048 4.528003039 4.251809614 4.616091079 4.283540389 4.189354995 4.476456189 3.082213857 4.221298851 4.294973349 3.226830641 4.158236387 3.568805272 4.326496164 4.241551292 4.572082909 3.973012405 4.594610387 4.543973286 4.112547206 4.019009756 4.150066567 4.40633231 4.628981905 4.693255718 4.92929413 4.296871725 4.101882673 3.812234114 4.507406599 4.338383646 4.823838229 3.478325135 4.083768262 4.449974878 4.437978499 4.963801205 3.795648629 4.06659559 4.327182723 4.071588258 4.532926992 4.645986412 4.465882332 4.163032797 4.536827574 4.753183221 4.986176411 4.415358637 4.520882778 4.464419965 4.560460365 4.467591553 4.226198194 4.470720527 4.492288795 4.126402668 3.183760163 4.4327761 4.103448591 4.326567569 4.218262475 3.959957684 4.027573089 4.309092244 4.813540287 4.148156954 4.395528973 3.701406888 4.394462608 4.841337727 4.788748719 4.317592094 4.31997786 4.414210832 4.614521049 4.819447462 4.444999096 4.569037934 3.928345027 4.471443693 3.788532868 4.413122574 4.50437917 3.681419431 4.218097729 4.163469208 4.123699519 3.992317776 4.669446561 4.223482269 3.988116441 4.136975939 3.637542861 4.089309199 4.453895655 4.100302891 3.990302589 4.709592004 4.367374161 4.568026774 4.206736023 4.44539644 4.899803439 4.437073919 3.986544636 4.334172635 4.382537367 4.253406907 3.942775454 3.870360096 4.428713838 4.568407465 4.289774046 4.107396519 5.493512973 4.558551711 4.230008977 4.175076848 3.683935878 4.419333208 4.775206575 4.084944527 3.944814642 4.579656668 3.637578915 4.442723844 3.962425615 4.349661246 4.164361872 4.476814169 4.510899972 4.21281001 4.499599349 4.112267314 -Isovalerylalanine isomer 3.878689037 4.16756426 4.427536001 4.377871091 4.700257705 4.067620181 3.918469764 4.481128255 3.978227936 3.96921542 4.435000147 3.782618485 4.109885125 4.126640846 4.362388596 4.128542209 4.52046266 4.816274879 4.881582233 4.473484203 4.090203183 4.641664294 4.810348877 4.41061049 3.891813535 4.337487178 4.310444815 4.259243129 3.944113094 4.018618094 3.404236722 3.90479245 4.045973611 3.56345757 4.236182952 4.071445735 4.318295694 4.231806988 4.218238304 4.214393128 3.727828555 4.167320546 4.639434867 3.591083431 3.972759138 4.166871169 4.690375615 4.499454388 4.281409674 4.685818606 4.361562863 4.527869568 4.152581637 4.372755586 3.551508291 4.312019652 4.316304678 4.419733914 4.492847638 4.266300419 4.401639232 4.317832308 4.026809684 4.23402821 3.784390171 4.673714247 4.437149191 4.129383771 4.713260681 4.397070904 5.131916989 4.679517583 4.822632615 4.466989858 4.633423069 3.839710918 4.537968182 3.926495195 4.357528973 4.377687298 3.8955673 4.370500777 4.632216417 4.077669937 4.616216404 4.432957188 3.762776451 4.454513418 4.556774702 4.336794407 4.207343361 4.116813201 4.176629032 4.884450435 4.20362285 4.788865118 4.167782638 4.29098975 4.472214003 4.478494063 4.471465365 4.019199996 4.588555574 4.395139782 4.373719515 4.081414196 4.375292119 4.321794718 4.348816347 4.285083705 4.223500809 4.305783072 4.563254019 4.88167997 4.321640016 4.234083258 4.230461357 4.469616379 4.794666699 4.460056758 4.465879402 4.419359982 4.353482286 4.34405663 3.800365997 4.573624383 4.652764242 4.434016511 4.49687697 3.994820609 4.704091606 4.195382477 4.639577304 4.271099459 4.583881075 4.361528803 4.441861357 4.397484496 4.518016536 4.237630274 3.980313926 4.594907223 4.19330765 4.055409745 4.289049743 4.678795643 4.523970774 4.208343635 4.459245714 4.449298544 5.144795656 4.34052993 4.460696348 4.241310551 4.405114757 4.417538654 4.463953025 4.746246313 4.11508846 4.382436302 4.321566288 4.496524497 4.178017519 4.803421276 4.357605656 4.173412057 3.929985731 4.088210528 4.226973681 4.614434609 4.226166966 4.020699915 4.269074644 4.233774078 4.467716308 4.086683923 3.984197959 4.32306533 4.036782513 4.549852667 5.34643563 4.749275476 4.725939133 -Ketoleucine 3.522784347 3.861881879 3.839057211 4.034677513 4.078886294 4.030811582 4.047805343 4.267998269 3.488479776 4.198069245 4.287264164 3.867967803 3.78285437 3.769634989 4.08887777 4.081537558 4.072513328 4.211880238 4.192746221 4.012416258 3.828692611 4.283847967 3.956520568 4.140424789 2.548341533 3.677585778 4.016670561 3.859831811 4.054434653 4.078033425 3.33608653 4.030430718 4.26964476 3.574594872 3.723144681 3.927695346 4.033660079 4.848883476 3.986944424 3.869654828 4.071363089 3.686068881 3.722594215 4.241460206 3.983362031 4.103256198 3.962928877 4.002679412 3.928708528 3.727543757 4.161231289 3.850190683 4.076822892 4.125873751 4.009543486 4.404597653 3.782862247 4.137503439 4.191406829 4.038506124 4.280495031 3.92966527 4.308019074 3.991823475 4.042428767 4.32753648 4.312975222 4.196583879 3.109829369 4.061428593 4.434328082 4.131824514 4.149933612 4.214480758 4.143904923 4.328402299 3.848935685 4.202825966 4.142391882 4.099579193 3.800830423 4.132821028 4.346008737 4.273154183 3.94789911 3.840887364 4.046866079 4.078569262 3.797634114 3.74102081 3.907901771 3.874289074 3.8549114 4.394699294 4.205591647 4.397073008 3.980323736 4.255340674 4.157183798 3.969991865 3.895664057 4.019581357 3.781553662 4.141971638 4.161000393 4.015411208 4.174416917 4.117735162 4.024833767 4.330538932 3.677130298 3.931391903 4.037318632 4.340830262 4.17221139 4.229656501 3.825924121 4.116695336 4.224813331 4.359040111 4.441488821 4.176207922 4.180839153 4.163833053 3.783676104 4.051837343 4.163831372 4.232623442 3.951647984 3.823312455 3.90111808 4.360216588 2.825294783 3.993464974 4.014417647 3.796855617 3.878765158 4.285205734 4.432123072 4.27614633 4.047265163 4.074745275 2.656454573 4.062305632 3.969759039 3.915112441 4.373375984 3.894389178 3.82154154 4.021733309 4.24408178 4.230270809 4.242521915 3.855018018 3.687941012 4.026763749 3.402025444 4.26360185 3.742488112 3.695978359 3.955536894 4.065041232 4.363756019 4.423605944 3.932973369 4.036659156 4.170043103 4.350912725 4.181166703 4.107573913 4.023646868 4.024618124 3.763540042 4.043427351 4.105615525 4.170680368 4.063520881 4.254683362 4.095361521 4.277928071 3.934981306 4.175478962 4.279006167 -Kynurenic acid 4.012746846 4.068846823 4.157414109 4.392389285 4.296854466 4.323642399 4.009272014 4.356818646 4.165834003 4.267298105 4.310529944 4.320476893 3.85006516 3.923432135 4.214422553 4.194590435 4.29827385 3.975408912 4.337554616 4.620768444 4.006888376 4.365831502 4.225926144 4.200446498 4.165236614 4.17939256 4.43247861 4.250972899 4.207895392 4.365396272 4.004943296 4.019720554 4.338927848 4.066294256 4.184172434 4.473982589 4.342110428 3.955581336 4.368409456 3.707358673 4.339726106 3.805894104 4.012599519 4.499136642 4.224863557 4.518864797 4.38218759 4.501899178 4.266805453 4.266631517 4.20001263 4.500444974 4.467431479 4.542554229 4.487592936 4.178487768 4.561981052 4.606450682 4.464989185 4.370280326 4.482833108 4.382266528 4.60654788 4.319147992 4.555443957 4.357598603 4.370369715 4.560383017 4.355562661 4.518402238 4.711883692 4.480253985 4.290939738 4.452693541 4.33632833 4.238131962 4.318978974 4.276225895 4.490078325 4.645889584 4.325358847 4.324896712 4.231757094 4.395193694 4.45695523 4.495560015 4.326055054 4.265329147 4.414563529 4.56266629 4.545475042 4.211828103 4.101718912 4.406310158 4.526483979 4.389907921 4.476973142 4.1007761 4.387168198 4.518491862 3.754846699 4.277818885 4.481097013 4.508962138 4.509906087 4.249842508 4.425014797 4.541190687 4.455510256 4.284838833 4.387862771 4.339622497 4.587972896 4.312493323 4.388433245 4.286201435 4.183398571 4.0885388 4.309211971 4.522513396 4.632258698 4.556519737 4.557255169 4.462341634 4.466743845 4.320219231 4.158507972 4.300642033 4.259888758 4.278507407 4.415327463 4.293274652 4.130579286 4.196905792 4.330109704 4.452502716 4.336547773 4.245626546 4.312584098 4.350863739 4.461459261 4.414344106 4.19251707 4.388388283 4.394166651 4.510295716 4.315295108 4.289984324 4.076098511 4.465190634 4.369087174 4.245381467 4.548631446 4.310796991 4.44414451 4.398650198 4.24288096 4.273955765 4.147731717 4.40529666 4.575394126 4.358005163 4.259410909 4.506484067 4.589253049 4.418940899 4.441226365 4.508359998 4.746235747 4.348513987 4.450485403 4.401273081 4.294544192 4.283250196 4.5716631 4.43153063 4.376272612 4.649479841 4.405740316 4.449623462 4.514316281 4.60396967 4.77474238 -Malic acid 3.534346694 4.069773502 3.696515321 3.940602141 4.231243326 4.333562176 4.045153992 4.351572535 4.033538577 3.922149758 3.849889509 3.82418732 4.216862635 4.031303531 4.304139105 4.112283888 4.148779453 4.387124547 4.391885361 4.451635231 3.758607255 4.721897754 4.134592645 4.041013346 3.735701363 4.213910943 4.009656649 4.096172997 3.981104145 4.442230802 4.012148409 4.714358297 4.399314509 4.217354049 4.334283539 4.340643559 4.062583465 5.248973304 4.236662417 4.199027152 4.348838924 4.227580863 4.048961551 4.090259874 3.824394868 4.393993641 4.710046124 4.153728801 4.437642241 4.198497145 4.436627595 4.224963236 4.131054884 4.677443003 3.821974598 4.325980803 4.157634189 3.981192157 4.920439995 4.105911481 4.181916656 4.164518002 4.143098072 4.279938887 4.346193198 4.494014743 4.349907462 4.265497545 4.295940411 4.119770543 4.418601906 4.263745478 4.570167407 4.382433981 4.242360277 4.588931429 3.820814986 4.615069218 4.291498892 4.241951781 4.081699621 4.302081388 4.298469352 4.371684968 4.317989728 4.319700061 4.064998129 4.284985339 4.069202503 4.070471731 4.439533243 4.063111248 4.40361471 4.287737293 4.370174494 4.594838809 4.301985675 4.092141633 4.238567472 4.381218742 4.428831304 4.718649562 3.921851947 4.153190532 4.295582766 4.388161779 4.237407758 4.121574866 4.13695682 4.583274969 3.902804436 4.040225373 4.449904757 4.231122826 4.384148862 4.113776577 4.48836889 4.027391622 4.358388483 4.220419514 4.424974852 4.042840872 4.179133904 4.27531713 4.415507072 3.98686536 4.54838617 4.436866668 4.530013431 4.111850208 4.327279047 4.2951689 4.787562248 4.239612869 4.315758663 4.483307357 4.223291241 4.270803326 4.770570817 4.564503438 4.498604428 4.497371502 3.921826267 4.559860413 4.322029162 4.841735908 4.667929184 4.449208275 4.515982374 4.53654634 4.846208136 4.090322109 4.324348253 4.247444891 4.10181752 4.16544904 4.321785884 4.353328685 4.300085179 3.985387538 4.590096164 4.804992446 4.537420474 4.323326933 4.095893014 4.301015021 4.472980245 4.333634287 4.307040977 4.506594072 4.059781111 4.412783129 3.871285467 3.986032319 4.390161979 4.288514173 3.972771953 4.370143259 4.14623146 4.727567341 4.587614075 4.641852928 4.446096988 -Methoxysalicylic acid isomer 4.060952031 4.112546615 4.288847415 4.458436925 4.189122646 4.562834529 4.009719041 3.906832407 4.694805934 4.970444034 4.676988099 4.389579971 3.854946976 4.400599379 4.18617087 4.422786278 3.323350499 2.987293978 4.442835162 4.308571536 4.20391787 4.442077419 4.020279518 3.622024678 4.374117434 4.279265901 3.085641914 3.804577605 3.865870399 4.903225484 4.538105397 3.805652796 4.821084254 3.992747496 4.383416047 3.377111562 4.261983508 2.109093389 4.905334457 3.794701257 3.66638302 3.730425618 3.268374328 4.531302899 3.546849666 4.800743674 4.349585482 3.894923492 4.226748027 4.049590291 4.216032486 4.136902885 5.237012867 4.646455525 4.219377682 4.662697504 3.304849447 4.287288957 4.393472749 3.808821818 4.189535303 4.383886089 5.243215 4.432488403 4.770558267 2.681691398 4.286847582 4.526059106 4.662944258 3.957341615 4.474705848 4.097400103 4.981472367 4.371442564 4.297737503 4.566869793 4.080729427 4.608125487 4.281645984 4.564848738 4.707533691 4.20219478 4.304771893 4.320174224 4.173095989 4.093827659 4.247995928 4.334833513 5.02655211 4.048762631 3.823431485 4.366620072 4.347998872 4.627333312 4.64204667 4.670646439 3.114853134 4.433799287 3.80001037 4.548736628 3.174555812 4.761015589 4.436204017 4.49301415 4.565814769 4.531469651 4.391461859 4.564735391 4.672334609 4.460783385 4.528518534 4.866579673 4.899487239 4.414628357 4.718513337 4.277097588 3.999656135 3.954340987 3.999573303 4.221231333 4.316516412 3.656058164 4.473970933 5.492421166 4.404297627 4.30281766 3.761315628 4.174811983 3.621221229 4.923717544 4.449136821 4.64825022 3.636778958 3.999423675 3.783456584 3.906170957 4.651629702 3.832297308 3.901628925 3.949164973 4.601518728 3.828048787 4.817574135 4.356593453 4.544337266 4.449714562 4.566747142 4.568582937 4.796861927 4.433345479 3.451249932 4.27941558 4.54799299 3.828523468 4.708330493 4.452925761 4.481455314 3.314501715 3.92883579 4.968472751 4.377501869 4.262256203 4.078000218 3.926755553 4.63068174 3.950124247 3.910855988 3.993505637 4.597300917 4.240450343 4.391160926 4.199543663 4.111434583 3.967947811 3.823797376 4.42346304 4.388570988 3.719727183 4.128946671 4.347302549 4.142374765 4.287596947 4.176100819 -Methyl (hydroxymethyl)pyrrolidine-carboxylate/Methyl (hydroxy)piperidine-carboxylate 3.899312973 4.233934536 4.520556275 4.35559171 4.407202469 4.232537051 4.249504177 4.397296209 3.773416636 4.34729037 5.186590378 4.535448387 3.211032645 4.135758092 4.475619099 4.428625338 4.813159862 4.70886243 4.375575493 4.31094144 4.491268384 3.927232963 4.540481337 4.308581507 3.302248204 4.151872243 4.493944894 4.234071347 4.186476372 4.705388181 3.607576207 4.41104398 4.353059633 4.027610505 4.19823232 4.448144808 4.886207118 3.860022872 3.969514647 4.269530066 4.373774713 3.186123341 4.876890745 4.629110049 4.240819844 4.412809091 3.967919212 4.54826158 4.205132004 4.148091174 4.799881689 4.121668988 4.084524739 4.800355421 4.127774598 4.172305401 4.699537804 4.739071358 4.51134703 4.243963408 4.198252568 4.568404225 4.929490316 3.907736159 4.479382947 4.452945705 4.192916401 4.360984508 4.031983903 4.244858201 4.848808398 4.38477094 4.855925862 4.832920554 3.904552233 4.405422794 4.474946597 4.48468437 5.025890602 4.118918645 4.148664136 4.387835901 3.941271725 4.552441989 4.004115908 4.690835504 4.111860807 3.939747133 4.122197203 4.002491439 4.423396385 5.116725057 2.989258929 5.06079674 5.012677826 4.928610084 4.567139319 3.592448444 3.967860573 4.328430132 3.709541741 4.041881053 4.619437975 4.428287694 4.668683113 4.152031201 4.04939548 4.49743367 4.251476875 4.957190502 4.330673626 3.890509805 4.449877381 4.424711371 3.73290667 4.031157711 4.20144362 4.587364789 4.681879372 4.498395396 5.055394773 4.164920652 4.603126063 4.046975266 3.915565446 4.41958122 4.555014517 4.055687815 4.72022915 4.235378875 4.476740605 4.145586119 3.91775998 4.720206579 4.408831277 4.452540655 4.571191837 2.710569121 3.944666136 4.125026469 4.460279916 4.329960954 4.012570587 4.466839367 3.964973443 4.574751398 3.999326826 4.530579731 4.219569984 4.416083748 4.213264101 4.744502009 4.200152861 3.773993257 4.532270917 4.075978117 3.761242048 4.576400581 4.143818844 4.26065744 4.469650648 4.686495435 4.225788269 4.463726512 4.334691214 4.356876487 4.015965341 4.616068049 4.371356788 4.510472107 3.977130034 4.327802404 4.568152085 4.12484649 4.306403448 4.672027031 4.310193863 3.934298716 4.592896303 4.695167723 4.620513946 4.440138437 4.755157467 -Methylinosine 3.979666714 4.191844897 4.362142931 4.272384159 4.487805084 4.378914363 4.139627672 4.35572884 3.799671623 4.216277497 4.341552408 4.426027462 4.212118607 4.031605082 4.295766854 4.249186693 4.433740916 4.077336053 4.282154632 4.127707969 4.176079951 4.203686736 4.253369219 4.305828404 3.803012298 4.13313631 4.479357478 4.188951285 4.591616199 4.428881183 3.446453555 4.002942918 4.264590161 3.938392056 4.225819497 4.407909605 4.22636798 3.961365137 3.997475881 2.092805747 4.407251232 3.742384683 4.119943402 4.087403226 4.14088594 4.203143645 4.225033075 4.372033717 4.483205679 4.332565391 4.304506709 4.515378358 4.176719337 4.675071351 4.215182144 4.218886021 4.364237986 4.215952385 4.641747576 4.29916152 4.40511548 4.354519746 4.374019418 4.176782673 4.567713434 4.601482834 4.311779888 4.373154535 3.890738317 4.43263288 4.719642454 4.181370807 4.610282988 4.448302077 4.258120642 4.263024978 4.065580685 4.24878583 4.515244102 4.50150076 4.181922329 4.311989013 4.386034178 4.587250743 4.382835833 4.020608518 4.27157868 4.393744071 4.161786115 4.324379589 4.074945339 4.202957389 4.223743842 4.208168357 4.403894101 4.591294731 4.41941123 4.348028988 4.508646477 4.516240547 4.329624207 4.368593973 4.29933577 4.417631453 4.240214344 4.511603578 4.358934433 4.47351656 4.273009354 4.427613573 4.081407095 4.224809433 4.256754904 4.335744987 4.221093348 4.353435994 4.220312808 4.282896704 4.452688192 4.481620234 4.758371109 4.281989406 4.279010426 4.311183273 4.594918221 4.313423159 4.410681478 4.333840712 4.481155058 4.272189444 4.509407834 4.470557013 4.029223347 4.413571788 4.398387285 4.418546369 4.468682356 3.752094636 4.210881537 4.02857611 4.373321824 4.338678612 2.27217509 4.396386554 3.14959228 4.256287744 4.534402106 3.999681559 4.218804264 4.121752802 4.349464414 4.482570643 4.318126087 3.981242859 4.082143663 4.233079654 4.053242236 4.210734054 4.294900093 4.365060059 4.405620449 4.247772943 4.670905069 4.713122954 4.422002641 4.339492094 4.33972484 4.562381924 4.653462071 4.385104504 4.271697482 4.186971485 4.26165763 4.196887882 4.257340595 4.35725992 4.339862897 4.803101534 4.332232576 4.536402955 4.383072459 4.401136643 4.547549743 -Mevalonic acid isomer 1 3.329768714 4.01885596 1.55128105 2.800934288 4.112110246 4.144181722 3.266306242 3.548106496 1.450744405 3.890604119 5.414234532 3.434944007 3.288683315 2.659873804 5.281449243 3.823955243 3.887871621 3.940179057 3.968164472 1.437872137 3.499853957 4.560265779 3.755147141 2.599752557 2.23822886 4.753462502 4.459311073 3.910512793 3.394074337 3.86234362 1.986649296 4.373589103 4.483316872 3.188947997 3.643117677 5.631947911 5.778234719 4.342018885 3.787732344 5.411551874 3.944692581 1.768900941 3.544871834 3.707130837 3.779851683 5.463196078 3.5476364 3.717418009 4.011571837 3.720767967 3.892619609 4.392909575 3.770370485 4.641493433 4.054192872 1.57837002 3.398297034 5.241902036 4.532136532 3.792704991 1.717365934 4.096117725 3.899798089 3.897687042 4.13970206 4.280247232 4.491425061 3.875900821 3.741221643 4.077613133 4.425680953 4.029188057 4.485756 3.946067132 3.557552791 4.161107904 3.469574506 2.173480289 3.624065496 3.839294538 4.089084936 4.368441341 3.566072258 3.526212189 3.527633165 4.122670725 4.044074066 3.310279714 3.808402658 3.502572583 4.025560484 3.460012368 2.915323603 4.140850892 3.787825769 3.583514446 4.356772353 4.741681861 3.663322466 3.052734099 3.165872601 3.065972444 2.105901578 4.256446681 5.240803343 3.534537557 3.476192506 4.176661172 4.086790889 4.060151495 3.249549955 3.629384379 4.73777147 4.045241987 3.350672539 3.75042517 3.537314649 3.614248388 4.930515151 3.55285965 4.98577501 3.86112046 4.585115302 3.926586012 4.135818984 3.597819221 4.035827085 4.126097854 4.609116594 2.867036597 3.432469709 3.853016375 3.509530047 3.832708303 4.354521391 3.56524289 3.63231974 3.948999292 4.011461657 4.253022053 3.36635185 3.892230775 1.877408149 4.218293669 3.868060055 3.677959432 3.924576676 3.732474881 4.400633532 4.884217649 3.440541697 3.784883446 3.975001105 3.525072625 4.744875812 2.864421734 4.319293931 3.779487054 3.488463582 3.613148976 3.69844603 3.236850067 5.179596383 3.702668326 3.773538731 4.63146966 3.51188323 4.247238657 4.259951873 4.779933449 3.847600876 3.878634272 3.52874316 3.316667446 4.347027385 3.82093297 3.891593055 3.901150335 4.01205817 4.157738639 4.319196889 3.827124391 4.188049575 -Monoethyl phthalate 4.186149533 3.347641278 3.824038574 3.091727965 3.655938217 4.240828147 3.92916447 3.232053199 4.191019034 4.869509077 3.452697146 3.577856926 3.917557128 3.788281036 4.15534968 3.783713871 2.59111257 2.646661085 3.345677786 4.454533442 3.584592975 4.472116408 3.245582122 1.592161096 3.240506988 3.851157024 4.583003853 3.909560071 2.546271718 3.844327347 3.727405393 4.786231889 3.863192893 3.817315616 3.183211562 3.905220001 4.308478315 1.875277011 3.505072748 3.276251991 3.625287884 3.837302832 3.75108969 4.160431669 3.020595461 3.55861859 3.643076347 4.057017223 3.924223061 3.415201389 3.573439451 3.873738794 5.128802546 4.354731551 3.551776409 3.984297976 3.284431863 3.915980178 4.665948294 3.116653382 4.864481721 3.916022558 4.870521355 3.122522739 4.626306462 4.468088189 2.712161119 3.941118054 4.629057709 5.16256182 4.669070252 4.074333075 4.960050954 4.842911203 3.304665017 4.77712504 3.701976999 3.039650692 3.241481836 4.080715355 3.984561182 5.153158125 2.99543817 4.043905291 3.784858019 4.034692952 2.930379282 3.129481397 3.889687283 3.0324151 4.29209414 2.023701271 4.294901489 3.97783233 3.215635214 3.641038029 3.439987942 3.840928015 4.115968256 3.964875554 4.607871999 4.097981574 4.058786626 4.18082311 4.215871913 3.878959659 3.080075891 3.404764058 4.085073819 4.209089302 4.964286476 3.876730704 4.788699165 3.517087561 5.054329171 3.120099901 3.550672471 2.984302977 2.883250783 2.892385904 5.387827386 3.591682728 1.909198611 4.659684859 3.823808082 4.136709749 3.4930608 4.282988162 3.325438948 4.184967391 3.311638774 5.193632682 4.985035209 3.135515896 4.37760101 3.699209999 4.528127839 3.755191637 4.610147532 5.650792689 5.260533744 3.254067065 4.503890397 3.447802749 3.958665566 5.297744061 4.581762371 5.044901714 3.931139951 4.123857144 3.059027107 5.04483697 3.144806035 3.659856214 3.08950507 4.480084802 3.910751848 5.278054688 4.385351961 4.407322549 4.114040903 2.961346086 3.786035186 3.495810731 2.840106468 3.914692573 4.813414578 2.777730855 4.362417861 5.345533497 4.786583673 3.35354784 2.482702149 3.084784912 3.705556412 3.209044804 5.338140882 3.768419149 3.810374348 3.444242507 4.093356435 4.128964477 4.383778336 -N-Acetyl-aspartic acid 4.117673299 4.428008423 4.20571486 4.385727239 4.253549056 4.363792315 4.17251627 4.426590612 4.146049138 4.229702296 4.185635586 4.379919597 4.468380285 4.24572544 4.449904543 4.130868553 4.581894324 4.261440331 4.677721126 4.604583971 3.983439791 4.529516369 4.385609444 4.257778296 4.371509605 4.200262648 4.342894754 4.601978825 4.323946097 4.263684145 4.200976223 4.349149769 4.218111164 4.094733605 4.303832991 4.269466437 4.245658181 4.222819349 4.485445645 4.087595362 4.354635751 4.182230166 4.381225602 4.26236428 4.204068834 4.39336885 4.407689054 4.49080592 4.41415523 4.357848076 4.230005922 4.389271791 4.540391672 4.460784736 4.464338818 4.462174032 4.28321563 4.171052699 4.415193494 4.263487219 4.445067399 4.352372295 4.271972546 4.429538171 4.442196908 4.613408374 4.289417728 4.152841788 4.328022563 4.444020711 4.749250937 4.456038913 4.313256598 4.451627163 4.285574505 4.134492359 4.168142751 4.361346667 4.427568158 4.524975607 4.201072999 4.338593857 4.300156507 4.386067899 4.505774091 4.33000985 4.403566697 4.423440016 4.204877186 4.292376939 4.497193787 4.548869993 4.306390178 4.188508619 4.345139857 4.422043998 4.252990281 4.704905982 4.691233929 4.577451503 4.420679814 4.600801811 4.423605069 4.360149868 4.216566382 4.417551144 4.494948108 4.374923833 4.313779798 4.154477076 4.162853775 4.38503998 4.23628203 4.317141578 4.437083714 4.202597921 4.677655605 4.449589415 4.290875004 4.145962986 4.81286811 4.536253548 4.588522864 4.196580391 4.231932637 4.346866775 4.373064276 4.464556604 4.296434071 4.398940169 4.589677326 4.708719241 4.521277013 4.470084938 4.584214938 4.323525556 4.621763004 4.437426669 4.397254037 4.148132119 4.522836316 4.471210801 4.496026036 4.322945053 4.397015511 4.281962527 4.711415673 4.083525533 4.549700613 4.414223504 4.41708129 4.441320027 4.34655768 4.332021878 4.551616218 4.353644797 4.093469594 4.177435167 4.543959515 4.378205913 4.980978659 4.547834722 4.49449042 4.263651736 4.402640312 4.547112829 4.397689439 4.381203248 4.799388556 4.554007231 4.225271655 4.387688914 4.287664014 4.363958525 4.464589331 4.357733792 4.4155156 4.49043134 4.341535783 4.107648279 4.72267878 4.761037511 4.60787629 -N-Acetylisoleucine 4.093392933 4.306259479 4.268660372 4.01720264 4.11461914 4.483259885 4.011141232 4.386072995 3.941465569 4.200706948 4.390884063 4.032094103 4.378304321 3.928265366 4.223293581 4.474423317 4.327815254 4.612486558 4.485848538 4.176618531 4.214823765 4.468380804 4.084432411 4.196963877 4.183414831 4.156462888 4.453212424 4.183084163 4.291202438 4.358505132 3.922603205 4.331735091 4.335840166 3.878485743 4.153248276 4.446454125 4.154598899 4.054242817 4.245752523 4.035446854 4.394694652 3.938318766 4.112851835 4.378255715 4.243514064 4.345535633 4.554808438 4.411035463 4.142014503 3.736277591 4.532461585 4.30772129 4.329159225 4.441784142 4.340362581 4.201270851 4.285520313 4.770268214 4.356948292 4.314535228 4.44204279 4.112154002 4.581879769 4.033712503 4.166179151 4.511751867 4.581188785 4.400568511 4.313858944 4.404867557 4.663460874 4.491833269 4.224499651 4.502740767 4.160629404 4.421748443 4.332843547 4.289813738 4.417317207 4.558394509 4.003062599 4.474956513 4.119427642 4.61662265 3.956775815 4.405136379 4.077310664 4.120486533 4.057382775 4.092030272 4.401945486 4.308141134 4.411088489 4.449163109 4.375282362 4.537661873 4.247754844 4.149903163 4.366243279 3.99828563 4.362978727 4.405027141 4.260632476 4.401018613 4.505264485 4.514928777 4.415582094 4.506847965 4.292880382 4.671971476 4.299037457 4.194630615 4.327174605 4.408331738 4.24752175 4.430822166 4.095315065 4.338747771 3.87334117 4.582527576 4.619242083 4.292628349 4.356011288 4.55589852 4.246649405 4.340173868 4.371669017 4.334263343 4.309951004 4.169432674 4.395145331 4.309345915 4.192730493 4.144633207 4.353742218 4.589586787 4.199041104 4.346503353 4.101002997 4.541144759 4.421004561 4.23197999 4.117095575 4.587659761 4.289363732 4.442539084 4.472488997 3.840110378 4.759075871 4.401684664 4.463637485 4.311989568 4.456102108 4.187092201 4.359828239 4.1925079 4.079305443 4.324324347 4.125142065 4.344995768 4.369572042 4.331208257 4.711112204 4.396522132 4.308202854 4.470227797 4.22995693 4.470316758 4.551559001 4.367660335 4.30224457 4.392754135 3.983064735 4.421182554 4.437380697 4.54615836 4.434133108 4.272493449 4.440495838 4.421061622 4.380774708 4.47809306 4.688224266 -N-Acetylleucine 3.411935939 4.478246245 4.266854201 4.027336877 3.237243702 4.370739348 4.049776629 4.321892825 3.719506534 3.747108951 4.324902966 4.38990265 4.544151966 3.928668072 3.717229537 4.238244903 4.179498278 4.553247918 4.585045749 1.252632365 4.036372096 4.197684016 4.094522222 3.968414669 4.04546133 4.032668166 4.370806292 4.006400196 4.258586363 4.072601877 4.038946049 3.906651262 4.151898691 4.146175691 1.373469001 4.485477297 4.262708097 4.607094345 4.201926753 3.849307467 4.496933848 3.935923043 4.213467708 4.013346424 3.896396827 1.387462564 4.362232788 4.368454549 3.426599233 3.040968482 4.571239734 3.789115103 4.509703049 4.926268337 4.091755266 4.156831695 4.177995101 4.5301362 4.837511001 4.247099026 4.169462165 1.360056413 4.712349698 3.662011871 4.210748489 4.290033896 4.090269113 4.499998165 4.25289589 4.182027921 1.446944602 4.720268635 4.205799662 4.378293656 4.663153698 4.159774181 4.280734782 4.147809341 4.01715964 4.055017583 3.730857457 4.556932032 4.318343355 1.447590476 4.000363423 3.845094202 3.636191412 4.130577544 3.91935408 4.039553232 3.998049454 4.223809349 4.178654426 4.158416807 3.982589095 4.645453937 4.103243061 4.084384427 4.254109553 4.059200151 3.457505617 4.118927849 4.073307966 4.285909618 4.766498128 4.180234337 4.211253849 4.197592432 4.49180972 4.840598523 4.402721164 4.23268261 4.003121281 4.057127798 4.193316548 4.195242354 3.934358743 4.480363233 3.700448336 4.399179372 4.155174936 4.635719842 4.139995119 4.399878869 3.892737175 4.20022387 4.080847603 4.803071915 3.605887498 4.489921541 4.676792496 4.985624358 4.353765899 3.847578506 4.006750217 4.635485192 4.14016084 4.685227699 4.316059982 4.979799557 4.357369803 4.442562003 4.044954003 4.977383445 4.48556449 4.888551806 4.408711185 3.900245484 4.725370421 4.65362645 5.009564658 3.969440713 4.698791862 4.8249116 4.337884131 4.424946069 4.392416348 4.179423197 4.485667452 4.317898788 3.909394109 4.506696095 4.679795467 4.164901633 4.113008581 4.226648569 4.369350144 4.547350567 4.587619203 3.418594965 4.223696796 4.10354029 3.880060715 3.991231643 4.152324514 4.347810683 4.213627407 3.921782392 4.251468658 4.288331935 4.107483976 4.453917522 4.512905008 -N-Acetyltryptophan 3.792114594 4.484241506 4.254060712 3.645017863 4.193700821 4.221704854 4.001768564 4.348902612 4.188240169 4.139993279 4.0027179 3.864348148 4.187264768 3.685318475 4.318309622 4.248804846 4.065573562 4.329738641 4.498627819 4.481776916 4.476892983 4.390793115 4.289966076 4.048186311 3.831594434 4.374106781 4.515282319 4.023445727 4.060282039 4.600997759 4.210914331 4.347922408 4.261528699 4.005414766 4.429975516 4.600663853 3.701741009 3.394503547 4.472227325 4.253035585 3.75318104 4.0071026 3.944243002 4.342421133 4.289486428 4.555628903 4.176816458 4.331818138 4.661430532 3.752913943 4.64348302 4.138212207 4.248260121 4.772517561 4.056809742 4.41827191 4.503252594 4.590738081 4.350951834 4.339266371 4.473594178 4.326589448 4.425253841 3.801003076 3.700885641 4.007036576 4.493100353 4.464411666 4.371274981 4.427861454 4.43452224 4.666639615 4.327676605 4.251967363 3.999759051 4.412858406 4.352777472 4.481229505 4.65144922 4.197837027 4.232342892 4.304434567 3.956895772 4.507118499 3.643188166 4.359867773 4.364240305 4.258488936 4.216699993 4.039878928 4.244485258 4.229518949 4.476823156 4.427604468 3.866027183 4.787970469 4.417812308 5.018721142 4.450059403 4.338579722 4.464370475 4.954789196 3.201638735 4.433133502 4.474183756 4.292137177 4.328235643 4.532092763 4.36466385 4.554354972 4.031713914 4.158858555 4.447193387 4.024990973 4.360870408 4.040923085 4.424499455 4.220897061 3.772289744 4.393171017 4.47240325 4.189883819 4.363330292 4.384760209 3.863801103 4.380330625 4.617069533 3.904715414 4.517857911 4.245071693 4.190362837 3.940867629 3.879870286 4.156897507 4.475330565 4.446035883 3.979681451 4.086306228 4.674671971 4.340283574 4.602378257 4.276892629 4.206951669 3.66422721 4.483019579 4.406351128 4.610847825 4.496446835 4.902989926 4.34880434 4.331674836 4.132485284 4.27511983 4.298158401 4.240036541 4.321068593 4.36893211 4.169557295 4.389724451 4.342044039 3.642104575 2.342342656 4.718235431 4.182039725 4.008021848 4.389654512 4.017129309 4.561795533 4.558337842 4.431771598 4.055354436 4.276159044 4.436308004 4.254393321 4.357129041 4.269124588 4.176829148 4.286452011 4.102987085 4.336219072 4.39476028 4.30243077 4.305107691 -N-Acetyltryptophan isomer 3 4.559494909 4.038887064 4.333962331 4.621738785 3.276002059 4.174603772 4.219100595 4.802701221 4.174870057 3.84640755 4.7466645 4.312784671 4.324868794 4.548185194 4.584805247 3.892834504 4.440624976 4.381021444 4.432310469 4.248648967 4.269092146 4.925012546 4.353527057 3.819131366 4.289286017 4.018294515 3.576258674 4.640146179 4.427638725 4.234870766 4.071449945 4.056532422 3.831339194 4.028401182 4.420406876 3.77497406 4.470605833 4.79935696 4.317735216 3.77618964 3.837427645 3.771032017 4.688330955 3.99392049 3.620562851 4.369688566 4.33467519 4.686165045 4.390923256 4.424870795 4.337925813 4.349701531 3.869069084 4.603122769 4.290506836 4.60452742 4.178865675 3.678022694 4.612135005 4.386374325 3.982315278 4.257497548 4.529557877 4.217134178 4.373914201 4.279557688 4.136927665 4.448094501 4.368341473 4.747791917 4.765930372 4.054875763 4.472394483 4.748793421 4.965176171 3.832536011 4.493240282 4.347522955 4.25422 4.533289237 3.66198122 4.3688315 4.613272754 3.592792063 4.368091112 4.061858222 4.075893527 4.128221256 4.340897786 3.513404387 4.123312024 4.634084655 4.390508986 4.398026065 4.59079396 4.26069176 3.423228464 4.100723617 4.674345999 4.233932367 4.236726596 4.666772698 4.604615242 4.281942972 4.596424557 4.509286784 4.037164938 4.403692163 4.324546197 2.678111126 3.823563064 4.004818673 4.726344276 4.523393088 3.991258749 4.353642617 4.24758893 4.288624427 4.126483191 4.423399235 3.795463806 4.160351387 4.938242983 3.845472216 4.353668593 3.980657593 4.360862367 4.315415115 4.341601385 3.401314049 4.581188597 3.823257638 4.352312901 4.184954251 4.328007465 4.484669484 4.579685188 5.108833669 4.182741259 3.917922457 3.95667289 4.649023815 3.999073448 3.652302618 4.226307164 4.367943253 3.772799342 3.66003382 4.731834228 4.358107107 4.388836368 4.315565477 4.61860606 3.959845783 4.271825723 4.20499549 3.923169218 4.345935741 4.472189153 3.579747925 4.718615767 4.32642541 4.751658536 3.913796202 3.878454568 3.940924297 4.248683428 3.996379832 5.017935618 4.423754207 4.866064129 4.104907422 4.648059583 4.128809763 4.484915832 4.138861231 4.310123876 4.116370852 4.316416182 3.922917461 5.024165168 4.768230502 4.413212414 -N2-Acetylaminoadipic acid 3.631931485 4.493697972 3.904043409 3.997636224 4.330821932 4.210519908 3.980256318 4.409265825 4.497058936 4.168541461 4.255754455 4.456862101 4.034675732 4.068235177 4.431279698 4.286634726 4.501533483 4.484303217 4.181696443 4.420602819 4.131043532 4.187416093 4.047494495 4.159603317 3.998529794 4.025050916 4.340780859 4.000968018 4.416097069 4.548893489 3.752581746 3.815653732 4.388543157 3.991505459 4.479613053 4.663311627 4.413249623 3.850999735 4.163490806 3.715488509 4.357418828 3.581254501 3.847453369 4.160136577 4.144150326 4.519528403 4.267855482 4.373240413 4.62805497 3.865115964 4.166662968 4.687241899 4.302793904 4.611491653 4.217542267 4.194899545 4.450316429 4.045307441 4.736861547 4.438132488 4.216669879 4.302702631 4.497297553 4.192227161 4.391837757 4.627237172 4.446288995 4.420441886 4.012070601 4.221980986 4.418465717 4.491957016 4.684069262 4.462448893 4.53002242 4.312481059 4.353201986 3.940130605 4.300241235 4.471871119 4.349851896 4.409457073 4.492335806 4.593733789 4.312282011 4.592382948 4.191925486 4.288141617 4.476380499 4.461376425 4.093660493 4.148346136 4.086497422 4.163553668 4.390791796 4.704537609 4.747792458 3.949561438 4.790572543 4.349200483 3.909438058 4.463588574 4.099655988 4.488029214 4.495264424 4.228082031 4.408012605 4.121597622 4.370665414 4.442940601 4.28851256 4.168371126 4.562686663 4.344160811 4.104345014 4.278303289 3.565677025 4.374421533 4.263252667 4.436970901 4.68092313 4.90259078 4.336810538 4.642849403 4.174780788 4.16221286 4.314882523 4.355791652 4.579308219 4.208370333 4.625311188 4.454769198 4.055873216 4.409818203 4.387792514 4.301176262 4.369483128 3.020442469 4.596777933 4.511196622 4.437109943 4.309776098 3.981470744 4.506159412 4.170120631 4.553343722 4.236528588 4.136140856 4.188716158 4.497020541 4.64516288 4.617624138 4.73359042 4.399938455 4.173357638 4.541289877 4.049800313 4.331028063 4.381871407 4.198320703 4.473601097 4.460773156 4.617895804 4.452316714 4.109993198 4.392065901 4.589539268 4.798107402 4.472577795 4.741173365 4.269265213 4.072568524 4.342651853 4.198552816 4.414982199 4.431377554 4.428301131 4.502398728 4.402273402 4.559533255 4.378985986 4.42709997 4.581048395 -N4-Acetylcytidine 4.361609643 4.518477034 3.885826078 4.49615993 4.685970905 4.46802532 4.431310239 4.622987522 3.409346338 4.588791222 4.540992081 4.588072574 1.795245343 4.360119266 4.546949124 4.439698362 4.760376107 4.563838772 4.532754028 4.199985272 4.211485291 4.735433618 3.738424876 4.427184616 2.363070199 3.526429205 4.513634946 4.519449942 4.796994188 4.546922337 3.78392939 4.447964609 4.686839366 3.988103619 4.590012512 4.471516714 3.922783157 4.039486985 3.964201839 3.953606004 4.558836745 3.714793643 4.368415976 4.540502495 4.489321641 4.473930942 4.541112083 4.766180454 4.740106794 4.321021823 4.35373965 4.694199246 4.171291464 4.59505115 4.526736201 4.185779389 4.271722011 4.513424303 4.775341998 4.599059603 4.251893117 4.638888038 4.521419381 4.599289423 4.716035595 4.796416 4.148175751 4.599990675 3.407087932 4.601683669 4.771793845 3.944493061 4.719823065 4.823902074 3.878930392 4.066754066 3.899837124 4.155478309 4.563428787 4.775228109 3.847580623 4.525363812 4.481060365 4.672514937 4.642609236 4.589924159 4.660452601 4.261008507 4.431898556 4.125547453 4.520539664 4.541769877 4.139888335 4.552349357 4.813999467 4.84202037 4.646418346 4.332166889 4.789054234 4.397441227 1.644952696 4.634033172 4.63721093 4.834674837 4.582735893 4.610611849 4.284491269 4.486594971 4.603733106 4.623787157 3.662849086 4.011136125 4.522095345 4.685580578 3.668593544 4.711226376 3.990282855 4.649915987 4.583684827 4.659330281 5.027677564 4.72261564 4.677360443 4.571888997 4.70752035 4.551698298 4.155108063 4.123340403 4.637714601 3.956234554 4.742323164 4.122840775 2.985802921 4.844030871 4.670175599 4.491780177 4.709173672 1.813204603 4.304280797 4.097726445 4.833619917 4.609745669 2.04455286 4.779461521 4.035491242 4.171829432 4.393086795 3.584564965 4.170493446 4.203181764 4.46121079 4.731329184 4.641576461 3.558000483 4.126896672 4.190273598 2.89158479 4.213514575 4.447905748 4.132091914 4.953108 4.711567409 4.682199035 4.724942528 4.662459287 4.466964051 4.193004867 4.68181059 4.898709568 4.797625361 4.66834168 4.421398311 4.582599312 4.611101327 4.608399387 4.642137094 4.628515294 4.698383974 4.642671328 4.752698647 4.751965746 4.672414222 4.665286887 -Nicotinuric acid isomer 3.848277948 4.441710061 4.240329544 4.343147921 4.044958424 4.452897392 4.069243707 4.360414459 4.310635467 4.286487429 4.557676034 4.219688418 4.531023496 4.02578442 4.385885 4.209993102 4.357155646 4.367754298 4.516798434 4.348993501 4.004007975 4.234194974 4.296152473 4.283646714 4.49395269 3.989634776 4.382157094 4.490603026 4.296165071 4.300081961 4.424610369 4.149157795 4.067015904 4.203692621 4.271051614 4.076712683 4.281958784 4.191544249 4.347895958 3.854569552 4.48402046 4.219782057 4.023917511 4.303206503 4.298712464 4.311622942 4.376160761 4.413899366 4.176836152 4.499362087 4.152647407 4.248626648 4.319889686 4.359474989 4.295639405 4.257071556 4.455549184 4.52115421 4.524329788 4.346714545 4.611316458 4.143537162 4.437350481 4.432290348 4.398427136 4.087643389 4.536329754 4.468712611 4.366730308 4.328129607 4.362188517 4.411982669 4.266695934 4.374473046 4.466193503 4.418052648 4.291367099 4.611003053 4.531031762 4.500411574 4.484850981 4.305267431 4.22070272 4.28426411 4.354801373 3.979346556 4.213690306 4.500839012 4.356853224 4.406925019 4.834954838 4.269912567 4.401149991 4.233262672 4.327497947 4.151271705 4.326011519 4.322991103 4.387740076 4.663657524 4.033720055 4.473244839 4.602146357 4.292599549 4.510383702 4.185267818 4.63872426 4.517647149 4.243409813 4.453039889 4.366750265 4.414654817 4.424820789 4.208432844 4.353245981 4.2988509 4.364784241 4.058330333 4.044595821 4.372309388 4.504592819 4.47954545 4.535341017 4.401440347 4.255582193 4.306239795 4.257846516 4.250693443 3.924352636 4.539105865 4.352093526 4.428641908 4.421103849 4.555750419 4.374414284 4.492695842 4.331347699 4.369638826 4.343833438 4.287608045 4.514484387 4.398163234 4.720604766 4.837567821 4.659339419 4.260583738 4.511803529 4.468905523 4.797788259 4.441818079 4.270032914 4.281925183 4.402468917 4.390695 4.537543713 4.664551285 4.469287794 4.282003569 4.398305404 4.659690827 4.87345427 4.448214059 4.42561643 4.052620446 4.475766968 4.580386216 4.520741699 4.701414819 4.79001911 4.094181567 4.345810719 4.273393084 4.262318215 4.319397117 4.386931282 4.263510781 4.688791466 4.403503291 4.284876626 4.440418433 4.430970774 4.570177471 4.487122204 -Ortho-Hydroxyphenylacetic acid 3.870824929 4.658540671 4.001140771 4.296011389 4.679457982 4.295494865 3.912166117 4.37582796 3.739987581 4.490693802 4.721074276 4.582119544 3.8513424 4.17806315 4.382493395 4.292043166 4.650941782 4.894867285 4.245549315 4.681186246 4.321378774 4.288952907 4.454332789 3.93610227 4.660791399 4.468401701 4.321051354 4.344537136 4.37162237 4.508087338 4.312607769 4.279273908 4.102383975 3.950064843 4.571615055 4.654587511 4.516626792 4.122120003 4.35900592 3.848390547 3.95039226 3.802358333 3.868060096 4.17194496 3.731774232 4.450974905 4.511289055 4.705453265 4.441813271 4.094634135 4.473905961 4.599768772 4.756004414 4.488454927 3.679249555 4.14142042 4.257904956 3.91338478 4.285114944 4.610854828 4.692969302 4.397799724 4.632113454 4.10793978 4.665123362 4.584949031 4.731617145 4.654222978 4.313323653 4.433377294 4.865555047 4.054012437 4.548531822 4.480688142 4.759463222 4.355206877 4.211024568 4.578480533 4.395905321 4.464734086 4.204766898 3.816340021 4.778847386 4.419119391 5.133579188 4.235504349 3.850912633 4.261580479 4.396383124 4.512908172 4.915008669 4.601543752 4.513611656 4.451985595 4.826955999 4.023252401 3.74059767 4.086353451 4.459909177 4.77839555 4.314528073 3.693257077 4.471118536 4.507106029 4.649716544 4.146013896 4.224004105 4.523828997 4.690387208 4.447190327 4.545033856 4.679721559 4.820108554 4.364831742 4.524277351 4.360215619 4.484934702 4.386802016 4.433289433 4.810761739 4.58357595 4.697270206 4.182629498 4.574089569 3.722802553 4.498534471 4.106472267 4.683116331 4.610176326 5.047133041 4.354976493 4.720300752 4.241270679 4.696744538 4.298450139 5.068421422 4.855509567 4.380379622 4.56059746 4.487766885 4.560877685 3.984233571 4.557379495 4.694006259 4.676356517 4.46211292 5.138156339 4.096954295 5.11092929 4.330594995 4.078777656 3.516273289 4.60198434 4.372087774 4.687759768 4.798736734 4.861374043 4.372227774 5.200205012 5.311270662 5.42759631 4.809127214 4.288451074 4.5027486 4.543930003 4.34050131 4.745896821 4.605442284 4.994924348 4.434890895 4.534631955 4.310279356 4.643602597 3.96837775 4.547472279 4.656763031 4.848205737 4.374864163 4.037887693 4.490154962 4.178500046 5.228845842 4.694311557 -Oxoglutaric acid 2.997953327 3.993253058 3.482831033 3.947712189 3.955677222 4.195984835 3.827938384 4.46370673 3.221085384 4.254866805 4.205709234 4.240555777 4.005307326 3.569422128 4.715971267 4.230498602 4.203600932 4.132963381 4.397287684 4.084910561 3.605194779 4.698992952 3.941184855 3.95861053 1.656689636 3.171361685 3.927404771 4.091384806 4.256807014 4.440401814 3.58134755 4.442478422 4.435883859 4.226015335 4.342983009 4.382118092 3.861924203 4.235937594 4.128016585 3.36766344 4.412105336 4.164099877 4.186128616 4.382761603 4.193950877 4.457250674 4.609915034 4.234944357 4.607193359 4.279340579 4.273798429 4.626349884 4.110662675 4.914789988 3.628903363 4.255224229 4.125671651 4.172319944 4.652037443 4.197956496 4.294734436 4.071406656 4.172875815 4.265965069 4.806912312 4.762312119 4.245878703 4.240654399 2.978157444 4.08352973 4.387207534 4.129992593 4.503600646 4.504006756 4.34432582 4.202328239 3.806016331 4.302185026 4.395537715 3.634596545 4.024483353 4.170679177 4.352000928 4.5067432 4.18447704 4.309751701 4.269924486 4.536963733 4.231431828 3.959984 4.151862227 4.114686888 4.680997053 3.876413479 4.151883585 4.4579426 4.483625382 4.606697945 4.09093396 4.690610395 4.062107162 4.759477229 3.238448196 3.854951129 4.059449067 3.817350658 4.094653578 4.146330016 4.302827453 4.287051757 3.940189528 3.5747648 4.302323078 4.218233601 4.10600958 4.171094876 4.507620542 4.285725389 4.205800685 4.359026033 4.330324744 4.199519618 4.374083165 3.943531305 2.918496151 4.207792062 4.553543502 3.768050606 4.504883164 4.108029567 4.566183533 4.33990102 2.94991145 4.33831468 4.431417351 4.395502996 4.095840781 4.594067187 4.74595543 4.314671067 4.679468053 4.842515725 2.657418705 4.715804814 4.410779266 4.530727795 4.653094603 4.223129146 4.359264466 4.505087585 4.610666486 4.221348597 4.459617611 4.103615934 4.060145945 4.559095963 3.676430077 4.376656995 4.32864296 3.982213724 4.064027645 4.364609826 4.555042291 4.153035365 4.15820397 4.447549231 4.564754928 4.269715947 4.656865986 4.727417256 3.612761447 4.298919659 4.356824293 4.187213218 4.446964009 4.164657311 4.658030501 4.07957559 3.888405251 4.630421517 4.569199991 4.660857742 4.619881923 -p-Anisic acid 3.841620372 4.67814823 3.455274772 2.890224145 3.247603257 3.952276744 3.632400008 3.399320117 4.613479081 3.200812591 4.366086847 4.20867478 4.548048451 2.5911613 4.754272237 3.879060498 0.614417554 0.518954984 4.776688666 4.030992394 2.876410388 4.418889644 4.234275182 2.416554615 4.145689617 3.563638012 2.9056979 3.658154074 0.591057595 3.822266334 1.971820352 4.306644946 4.045788437 2.518668339 4.537002905 3.03597474 4.172937244 1.994558569 3.536770475 1.938002307 4.12007797 3.528596493 2.521113289 4.162813884 2.525758231 4.963490927 4.336210548 3.823697556 4.397621243 3.776632773 2.370555269 4.229321753 5.166307498 4.248133437 3.141538344 3.385460948 2.106390669 4.208366301 3.504535902 2.804939665 3.494824135 3.736500067 3.365121484 2.811311414 4.919098739 4.900256061 3.061372527 3.252293408 4.142929007 5.357012272 5.227608659 4.211927703 4.404687034 3.156567014 3.351661839 4.600042867 0.70667874 5.062660142 2.275657413 3.403167957 2.840446595 3.595254836 3.922116861 3.858567962 1.926801019 3.93464401 3.082411976 3.151599931 3.87926799 2.601766141 4.096416876 3.330046569 4.197309531 3.610269064 4.059590068 3.262385497 3.04714323 4.027294281 3.152721874 4.796592707 3.346222634 5.525471071 4.882808562 3.462778203 3.055911367 3.205648342 2.321708386 3.558554781 3.816709635 0.855078852 3.658737043 4.352862885 4.516556023 3.792376187 4.115367644 3.129490457 4.335701338 2.754917803 2.765293887 3.260138855 3.349295923 0.444434296 4.511777769 3.196451923 0.674057441 3.159029546 0.826941912 4.316120947 3.597052854 4.505705357 3.986400953 5.220801924 3.431248314 4.508788991 4.924513589 4.146662897 4.718940649 5.099923345 3.321442487 4.933892359 4.99479534 4.256514462 4.836126413 4.020812645 5.629051758 5.644296479 5.302187429 4.309409552 4.236889497 4.837344326 4.089557913 0.778779327 2.811773148 3.943528988 3.562675979 3.173803629 4.346803359 3.945303794 4.895454707 4.645891958 4.548530605 3.916492295 4.212930971 3.256700296 3.519238182 2.784912583 4.215587073 4.48897553 3.671712361 5.007125826 4.587593025 3.075644058 3.791881391 2.400308915 4.660526358 3.712406867 3.488734701 2.744899823 0.750528737 3.790976994 4.769380285 3.100030035 5.239291832 -p-Hydroxyhippuric acid 4.19843532 4.621760233 3.835598217 4.166668318 4.592458446 4.114811714 4.396440722 4.121999263 4.256156274 4.000214964 4.130368577 4.278923491 4.145819781 4.35235218 4.1729921 3.952865196 4.336801411 4.552977188 4.265798381 4.176261216 4.462127049 4.18177478 4.420362862 4.774721118 4.306754117 4.211846882 4.104355475 4.582892562 4.190535633 4.170568499 4.226987242 4.250890616 4.430680172 4.143403551 4.24535203 4.234323926 4.229801555 4.110849602 4.532582798 3.577343179 4.164302885 3.843926737 4.302656386 4.184038718 4.212014584 4.232138386 4.371300456 4.829479578 4.289774412 4.498746989 4.141690993 4.100376572 4.288794629 4.180112394 4.025261614 4.094521816 4.008629134 4.368240587 4.431093845 4.073730731 4.296298646 4.059785897 4.284779851 4.180525454 4.426283967 4.544505084 4.736952973 4.15136083 4.460892912 4.364888023 4.523698919 4.372308179 4.37744339 4.266168539 4.062775145 4.147646502 4.120537003 4.880869399 4.16470919 4.320909347 4.444234864 4.093628024 4.054689057 4.152025549 4.315307092 4.271724031 4.283705217 4.14873609 4.327580848 4.046412105 4.5420621 4.325354224 4.340727345 3.953599065 4.122076579 4.206174968 4.587845933 4.48362137 4.593545116 4.527751731 4.457871145 4.548365006 4.270127727 4.240685881 4.029739358 4.462459129 4.392778784 4.164311753 4.302045587 4.129884274 4.130548896 4.13481632 4.446873998 4.212946576 3.968228648 4.094676526 4.23880486 3.987038862 4.500410558 3.903581185 4.611987362 4.15102207 4.484340397 4.102800792 4.174494192 4.056830723 4.190479395 4.685930698 4.397142524 4.499293489 4.302477493 4.720777917 4.490552951 4.557491872 4.565277206 4.340336186 4.213375878 4.223720483 4.340073866 4.385925834 4.30601188 4.226635128 4.435014 4.460519733 4.65298726 4.643995773 4.609086971 4.318908355 4.980967843 4.327189403 4.161115007 4.376218806 4.194725406 4.269542316 4.48227709 4.557218664 4.375768288 4.373990484 4.490098704 4.570959996 4.68544653 4.477571909 4.216141871 4.044547343 3.945023369 4.063879862 3.946870067 4.332280549 4.473481542 4.296758482 4.227847149 4.399927815 4.316545667 4.207044889 4.338592172 4.133756605 4.222293405 4.356079297 4.353581256 4.790346203 4.76392933 4.621562561 4.732695128 -p-Hydroxymandelic acid 4.140948524 3.818507725 4.221859857 4.42101423 4.703186348 4.096615968 3.685936889 4.12842035 4.151551883 3.915723693 4.104312477 3.854454695 3.866449817 4.037377672 4.012453042 4.101215426 4.147706664 4.418984061 3.96762532 4.229419306 4.545156009 4.351507456 4.279815175 4.096763049 3.912543491 4.229136223 4.302823242 3.965698853 4.496408074 4.085383312 3.651401986 3.736035561 4.352190668 3.641593855 4.180389342 4.395219366 4.182143623 4.02290813 4.529639259 3.380436785 4.496982028 3.440271914 4.321327466 4.372956257 4.03591563 4.460930316 4.437778329 4.650167814 4.102419515 3.733152178 4.376182002 4.030765483 4.29142906 4.050604335 4.125012116 3.927521676 4.398116604 4.358373494 4.289724829 4.038232429 4.468095395 4.395060987 4.504799525 4.34306862 4.159688824 4.387388808 4.265885353 4.235680036 4.011337087 4.321897505 4.840298421 4.164000829 4.036792556 4.382228584 4.478539902 4.290602685 4.718056848 4.486123487 4.455542534 4.184634951 3.992709919 4.182385818 4.176048626 4.270151305 4.479345138 4.268762462 4.235961273 4.301321641 4.586426603 4.144676363 4.732709866 3.982782103 3.998404872 4.492609307 4.220450882 4.206252701 4.194921717 4.419270403 4.956386087 4.236717098 4.404148594 4.088911384 4.361167474 4.389588236 4.094564137 4.700966303 4.344187455 4.411684984 4.259693857 4.107581051 3.993438676 4.061206412 4.270136874 4.283578351 4.125513154 3.985946988 3.993004753 4.264959604 4.621843016 4.219691552 4.276510588 4.409620922 4.146996712 4.220398798 4.545820009 4.348457163 4.425466063 4.551341607 4.201347284 3.786223133 4.271030825 4.215473795 4.888129918 4.380000561 4.588151064 4.122217904 4.322595462 4.296574205 4.248218462 4.860730596 4.02972026 4.282806775 4.109762643 4.132348514 4.092216169 4.223993643 4.537834137 4.140677696 4.886662462 4.295678347 4.011458473 4.568541975 4.040250951 4.333755691 4.206666875 4.064446205 4.857714714 4.699648177 3.97010567 4.211137293 4.342238569 3.872441917 4.316264213 4.354882646 4.133200547 4.332574545 4.126603009 4.394454433 4.470231501 4.185669339 4.480478248 4.162395833 4.535171161 4.153080377 4.410127731 4.413538574 4.287989581 4.340385432 4.49030945 4.146523383 4.305234507 4.35089235 4.514431369 -p-Hydroxyphenylacetic acid 4.05736231 3.86796131 4.198771191 4.138231392 4.348635683 4.181576934 3.697926818 4.218169495 4.472245884 3.956276821 2.610658378 3.900964462 4.058632241 3.682032226 4.012415848 3.744681105 4.532682442 4.634929908 4.025718671 4.332195398 4.547795103 4.197794578 4.392796683 4.384420443 4.247841053 4.083428355 4.0788081 3.92659288 4.032120458 4.294351305 3.959747578 4.061532511 4.279596467 4.091212239 4.359466736 4.183957993 3.885912461 3.440457584 4.524486852 3.669110477 4.169203488 3.622516677 4.049748042 4.023985992 3.987348555 4.355090342 4.131067238 4.483968401 4.461183029 3.880038351 3.953083862 4.303093382 4.628384687 4.091044278 4.085584594 4.382980338 3.975746057 4.615118433 4.089062713 4.047587687 4.324673888 3.907971067 4.426924728 4.063836773 4.122617289 4.267032609 4.663525461 4.264661515 4.603318853 4.381815232 4.710444473 4.055487475 4.604825553 4.481626288 4.191319083 4.622114948 4.430265192 4.113949958 4.114740225 4.503812382 4.352768645 4.255053256 4.23893276 4.552732381 3.877013224 4.119467647 4.378337267 4.075242181 4.304982009 4.427842001 3.976029968 3.871326759 3.928001994 4.188049983 4.430144934 4.18925736 3.848597567 4.172603723 4.046401582 4.075358526 4.179249341 4.11106299 4.226720672 4.139500564 4.264172098 4.423503069 4.04558008 4.525002851 4.218407439 4.18406402 4.4010728 4.741917247 4.022653576 4.172739282 4.029288338 4.357602987 4.449185564 4.166544506 4.036704272 4.227928903 4.851987623 4.54549929 4.156820722 4.760368125 4.417888527 4.137805173 4.161716362 4.659939391 4.433742771 4.437972611 4.241397496 4.159660625 4.975182204 4.280445508 4.175095007 3.973738042 4.592778935 4.346213716 4.769627035 4.016625417 4.217385226 4.159292652 4.110609323 4.314982294 4.562881418 4.395310218 4.479936095 4.320982547 5.49945148 4.011157743 4.253985193 4.123458673 4.244874436 3.983372263 4.013200286 4.121063333 4.929453452 4.52560507 4.129709121 4.341375697 4.472469075 4.048510841 4.590297949 4.667542863 4.1009301 4.27097614 4.475825216 4.427834134 4.609073701 4.334693385 4.103770273 4.400486573 4.156704805 4.30313939 4.437082614 4.034686686 4.361433342 4.658843679 3.893735867 4.821383172 4.331688869 4.102464268 4.149684354 -Pantothenic acid 4.367247334 4.483831887 4.281965459 4.201389969 4.367093307 4.12143302 4.116223426 4.455311359 4.345771044 4.339761847 4.415714856 4.577301648 4.31245042 4.200481881 4.520045129 4.079488089 4.404947443 3.71592691 4.406727743 4.481110712 4.12792603 4.741976115 3.891665182 4.362649916 3.795060816 3.895104953 4.267307785 4.149310701 4.456598689 4.464810614 4.144509363 4.549585288 4.204224416 4.023307814 4.407977745 3.322433049 4.159305389 4.241945576 4.281161172 3.605063616 4.223968995 4.362257074 3.65686753 4.196034505 4.172503302 4.352842212 4.019248944 4.133868215 4.496883345 4.33461246 4.212738878 4.429278162 4.477538045 4.461608446 4.387688289 4.45605307 3.961672363 3.894944727 4.484136257 4.284984462 4.542346383 4.435083315 4.385524588 4.315954538 4.565564798 4.927870414 4.089774808 4.292940343 4.234355686 4.414531157 4.227434152 4.336180565 4.644676488 4.375246001 4.325309151 4.086457004 4.08048769 4.480145304 4.325993583 4.395026441 3.796087812 4.230551192 4.403325775 4.335946458 4.157573648 4.152677338 4.059275786 4.333274323 4.655365081 4.057558462 4.230659779 4.374384326 4.031423709 4.089169667 4.308833452 4.457194778 4.305629722 4.547441221 4.316191265 4.511205624 4.384161141 4.752292673 4.496341379 4.303808179 4.495719734 4.261743852 4.387575654 4.329833962 4.328075416 4.309064148 3.991747011 4.162008584 4.305513103 4.645539861 4.260700212 3.997418543 4.294622108 4.403559361 4.289771737 4.349053053 4.24303012 4.060536512 4.652879333 4.360037976 4.337169958 4.423376395 3.922090058 4.297968547 4.384007881 4.217886457 4.566773336 4.627353261 4.37133688 4.500611435 4.450545436 4.784615594 4.296664344 4.088751388 4.465215779 4.648054729 4.747642088 4.295713765 4.219996876 4.698669672 4.315893022 4.458067602 4.817227593 3.933629629 4.580695619 4.578985553 4.646978852 4.58074936 4.638262927 4.257246118 4.400916286 4.463858522 4.450558697 4.4422835 4.349466063 4.374542518 5.508215221 4.636987861 4.68068667 4.437582411 4.40132205 4.178136085 4.431910677 4.382453613 4.646802468 4.622836155 4.571494029 3.967261522 4.325201427 4.271679139 4.344753321 4.167783673 4.375445703 3.873315927 4.209552825 3.69941405 4.630314885 4.594166143 4.526163619 -Pentose 4.119871721 4.219937702 4.354550608 4.294260166 4.465689501 4.250879597 4.277679997 4.278462672 4.657936971 4.128114826 4.215473458 4.160792962 4.069193579 4.316303496 4.098270878 4.13463717 4.232189782 4.331623689 4.413289683 4.350021378 4.403003927 4.151769662 4.668216148 4.295610896 4.768855099 4.518023446 4.231636572 4.409638319 4.160768728 4.334588535 4.7354561 4.311383982 4.19214026 3.909024698 4.216080369 4.006302205 4.416614846 4.15698254 4.580017748 4.31042454 4.05081232 4.111825078 4.302163524 4.105870438 3.976648242 4.34502477 4.466541671 4.171811023 4.16773866 4.329820687 4.293309999 4.24586205 4.396878621 4.249975197 4.210546911 4.480785766 4.50617367 4.306196712 4.250123501 4.199471831 4.534039978 4.235963569 4.301360706 4.396095811 4.204462535 4.36350881 4.523499447 4.31571048 4.836016385 4.249257321 4.355335579 4.606089408 4.343779092 4.390043073 4.559331338 4.446740347 4.444222905 4.834768793 4.345083824 4.422871318 4.42122223 4.337982279 4.147207465 4.311280736 4.334168268 4.224429493 4.335981722 4.406547647 4.257768948 4.45977675 4.328731126 4.430806359 4.235394427 4.251938246 4.178799861 4.315720111 4.241424315 4.647214429 4.411578641 4.644016049 4.145104132 4.306021313 4.418724889 4.244636079 4.20138108 4.533932279 4.467155316 4.407129585 4.245012444 4.343094395 4.452680978 4.464509528 4.099847 4.26006406 4.436671925 4.121763515 4.624037483 4.076161018 4.216534512 4.139958453 4.470772562 4.190182995 4.436567766 4.276442749 4.386747999 4.112255727 4.515114382 4.418888881 4.295222522 4.9308117 4.218017524 4.765391656 4.890318753 4.553737621 4.399243593 4.334164537 4.572322729 4.352859056 4.61105258 4.378584054 4.328201951 4.153073167 4.81539247 4.407779562 4.808601681 4.420646725 4.752444141 4.546169018 5.003417858 4.452155384 4.187523527 4.325115302 4.19117674 4.670860083 4.694087008 4.698875239 4.79193488 4.253359343 4.24021432 4.867837714 4.691353264 4.408002324 4.244441404 4.210238198 4.249258084 4.185131334 4.17919891 4.328089997 4.386445426 4.177845281 4.143571523 4.24560518 4.108481009 4.181567401 4.316960545 4.13784407 4.254798859 4.217586696 4.263808327 4.34668206 4.374921156 4.29050139 4.274382352 -Phe-Tyr-Asp (and isomers) 4.379156111 4.227932317 4.004176162 4.214129481 4.154740736 4.340768134 4.466498085 4.303681771 4.379938142 4.315440218 4.491396854 4.436651568 4.31590619 4.436574575 4.350766404 3.948406925 4.314086102 4.275870681 4.535510139 4.457980179 4.354674737 4.236558235 4.177595748 3.718404165 4.274878632 4.257635492 4.16849056 4.257669335 4.313065163 4.166427679 4.244440021 4.404214991 4.332048578 4.248106775 4.310693137 3.992532242 4.320209365 4.340412043 4.473040844 3.819547163 4.361746928 4.164412154 4.200483013 4.213904114 4.11518848 4.373518441 4.293502236 4.048312344 4.467111362 4.680139607 4.281778862 4.246824447 4.087680253 4.387434877 4.329440002 4.356477257 4.233739948 4.255008844 4.256774127 4.277535147 4.463307778 4.339411306 4.468078703 4.515931208 4.466491377 4.318803709 4.227502262 4.36232443 4.336244088 4.204547371 4.562732239 4.319251694 4.385613167 4.461615802 4.234106919 4.383164833 4.141358399 4.785769328 4.479756237 4.34956587 4.287002151 4.348522344 4.257333879 4.504073087 4.108382036 4.315915961 4.316182977 4.530741574 4.506830041 3.965284799 4.41712613 4.792596739 4.602594141 4.330410156 4.316099593 4.400810032 4.342201446 4.585693731 4.544985343 4.727896855 4.552019159 4.369932479 4.376947846 4.410270346 4.436935234 4.118827162 4.591438392 4.470255181 4.388563451 4.515402187 4.053751632 3.943157069 4.457779878 4.415306531 4.431574367 4.281264572 4.690607827 4.102430414 4.341032441 4.063224607 4.079544418 4.277586964 4.632199784 4.031482482 4.149513409 4.334901541 3.892749315 4.027514592 4.314948837 3.761268962 4.231934661 4.264209954 4.297219764 4.582569433 4.592493115 4.505244156 4.42985341 4.249757849 4.34534646 4.441015261 4.728023364 4.355933294 4.512004874 4.36835759 4.574413454 4.245437035 4.634240718 4.165469091 4.822346925 4.408703485 4.04261215 4.190243132 3.825264392 4.338737149 4.849095597 4.676471169 4.356126615 3.90494047 4.648283079 4.544804112 4.723229642 4.452135141 4.305023406 4.037882863 4.210850837 4.226067132 4.022974499 4.207246625 4.671045094 4.335831087 4.234674038 4.096636288 4.434848897 4.254186733 4.172721514 4.207995378 4.386079457 4.571789215 4.059207749 4.385172228 4.541536144 4.767153034 3.997265908 -Porphobilinogen 3.873927113 4.181048155 4.136767309 4.162674888 4.461157419 4.170573444 3.982546315 4.270354416 4.273039905 4.288919139 4.570908001 4.277645912 3.793927527 4.076542976 4.134035026 4.377456236 4.255352161 5.145749782 4.362922373 4.128284387 4.281163187 4.255700616 4.389500673 4.198064382 4.099758996 4.250535348 4.449570449 4.112408366 4.304340735 4.310021004 4.07695445 4.117586923 4.080296523 3.798107753 4.202380073 4.166050387 4.164065401 3.814699992 4.165492415 3.91072026 4.518137937 3.606117296 4.384786953 4.583740343 4.06432618 4.277926146 4.046541997 4.245677684 4.322047372 4.323421686 4.465878268 4.311599054 4.343216295 4.250810035 4.28129383 4.342599425 4.540885946 4.625025473 4.461626229 4.187417861 4.62484201 4.221832854 4.235719028 4.407137444 4.449755152 4.410327973 4.989324729 4.236278394 4.208204142 4.412758885 4.167296775 4.318131601 4.279654289 4.432272273 4.355548232 4.277077556 4.291611822 4.576975282 4.688588491 4.551028985 4.242067153 4.207482229 4.210452327 4.295538595 4.22182383 4.120176811 4.098075341 4.393289561 4.407305695 4.486272511 4.40262124 4.137285345 4.172125889 4.230774203 4.3444091 4.453885748 4.470691472 4.212433886 4.47019463 4.275877117 4.057396632 4.445322715 4.166119238 4.225532267 4.260620943 4.649177611 4.241158703 4.35311746 3.986270993 4.497736839 4.187863765 4.381269427 4.406922014 4.27303819 4.217842802 4.068648775 4.634413499 4.346050823 4.110135105 4.275678776 4.47166599 4.134919636 4.535103537 4.734691106 4.397031287 4.412495201 4.475282165 4.33755279 4.3776055 4.686904646 4.498734391 4.476378645 4.455380185 4.449074039 4.324208009 4.365883484 4.436777233 3.435033177 4.398008961 4.359481703 4.40575705 4.160172614 4.482901445 4.448295006 4.517324818 4.333445124 4.45993167 4.235318607 4.644306052 4.420501728 4.284397738 4.4430976 4.319779576 4.336040731 4.626692199 4.454550188 4.401833974 4.20803863 4.264486702 4.626944765 4.449969012 4.169323882 4.437123299 4.522648764 4.470288321 4.792206286 4.488967708 4.574836461 4.660166616 4.244194973 4.46980505 4.398515307 4.331418009 4.28136673 4.3648762 4.444910178 4.562721827 4.369843173 4.380710633 4.479089002 4.347467684 4.361606999 4.640743992 -Pyridoxic acid isomer 1 4.264819199 4.103787627 3.887146735 3.856185626 4.602856679 4.069685985 3.957622391 4.202148172 4.155964515 4.112236976 3.975255063 4.29219003 3.844729789 3.909667528 4.355590357 4.112186714 4.228109216 3.958438437 4.048373376 4.650212892 3.614607712 4.761749962 4.421921703 4.285466177 3.739609538 4.289163317 4.276782792 4.08700669 4.456312491 4.25967544 3.674610753 3.750833528 4.218934161 3.717938625 4.700949901 4.436243606 4.439237041 3.667646637 4.037174771 3.562816335 4.492597661 4.228232857 3.882085275 3.940136128 4.09656269 4.486018766 3.870279224 4.344156893 4.691412898 4.831949863 4.235091057 4.557447407 4.130417251 4.486144176 4.438607866 4.180773629 4.351686238 4.369726061 4.364481128 4.321247731 3.939037088 4.670810347 4.448168121 4.175271855 4.539397483 4.466687092 4.316178864 4.325638829 4.10347642 3.865998703 4.823856061 4.26464455 4.486019481 4.221542536 4.237028419 4.169899394 4.179547984 4.132325119 4.110391733 4.27014303 3.972445983 3.953368565 4.236628801 4.402763057 4.125805881 4.202656347 4.174005287 4.292596793 4.682159817 4.084197395 3.754464879 3.937341215 4.188266783 4.363257434 4.470785172 4.343701563 4.201280383 5.795654058 4.541553693 4.25722027 4.503431163 4.693042574 4.330434909 4.473568376 4.524739255 4.207236457 4.457168421 4.251665114 4.368422561 4.104339925 3.976649324 4.109056165 4.405195926 4.314572869 4.285596158 4.244030854 3.741179095 4.16170832 4.418902168 4.258469754 4.455772322 4.69269206 4.337773791 4.136907686 4.512565697 4.271876865 4.312526113 4.227665455 4.591549696 4.108779405 4.351904667 4.059870789 4.171731625 4.442439639 4.407173946 4.488694963 4.357501068 4.309730593 4.46297114 4.35404029 4.158410862 4.141364494 4.770041072 3.921049558 3.938507514 4.348566645 4.424484274 4.169944189 4.2041828 3.945854367 4.310445112 4.312146907 4.446034954 3.780346245 4.029180746 4.197413711 4.076096457 4.225577482 3.814738211 3.986999692 5.123458608 4.085895748 4.24649997 4.52217256 4.336618661 4.635701052 4.600673151 4.481214623 4.569517367 4.371816058 4.581913598 4.237584798 4.284817176 4.217788424 4.584269736 4.079932532 4.109106187 4.266889125 4.167132899 4.190732525 4.307299534 4.343830247 4.434036564 -Pyridylacetylglycine 4.042991845 4.21032699 4.099646284 4.309022212 4.386012889 4.398878593 4.195925543 4.385432396 4.030210987 4.415859504 4.362366845 4.448932883 4.226969951 4.045274167 4.216427591 4.260473293 4.236345036 4.112286095 4.252136083 4.395046014 4.15288747 4.37100491 4.104235233 4.255684221 4.064337793 4.070409927 4.382614505 4.295542132 4.489714707 4.34505446 3.800032964 4.195880016 4.380279169 3.914009556 4.258167038 4.340718693 4.30839512 3.959208081 4.47164672 3.928025576 4.475867298 4.352749288 4.009209356 4.32895183 4.247008497 4.455641963 4.296864467 4.366877024 4.377557057 4.32165334 4.138156381 4.437185501 4.619823482 4.560737277 4.440055204 4.12522324 4.471238641 4.518166048 4.503480461 4.328339555 4.371554151 4.315219104 4.542337389 4.503182762 4.607558678 4.422271235 4.345219565 4.483151752 4.158919228 4.69752083 4.417843095 4.403220444 4.328740626 4.598514129 4.405837148 4.240850916 4.234039254 4.180140233 4.389289789 4.54881315 4.115922636 4.344072521 4.259365322 4.314701951 4.37200863 4.551560419 4.307100349 4.22714068 4.471541133 4.351771423 4.728102573 4.250562271 4.270256349 4.330308639 4.572226856 4.491542024 4.383985047 4.338460212 4.625564988 4.509122541 4.227242652 4.29799515 4.470676279 4.5748393 4.387221405 4.306126752 4.56338414 4.381149817 4.36853998 4.331051703 4.051344812 4.146306333 4.371347065 4.380367318 4.20837015 4.11731501 4.272920081 4.228597819 4.310783714 4.519180413 4.690801474 4.38313131 4.625963566 4.245021569 4.485415953 4.366597015 4.131922485 4.15041966 4.338845 4.023274266 4.487896215 4.119189963 3.777620854 4.629820138 4.431361796 4.357124988 4.374066385 4.35103391 3.809224093 4.185979168 4.525742517 4.184597694 4.201596689 4.470285463 4.405949718 4.423398925 4.501812832 4.064266688 4.181762332 4.430002781 4.405850129 4.531333018 4.402607901 4.087334498 4.56899762 4.408212531 4.222787827 4.393317483 4.17858613 4.385807332 4.640097609 4.405474231 4.370818488 4.341298318 4.584067096 4.403255979 4.495063791 4.193452212 4.600589925 4.479885141 4.578150087 4.180420451 4.488254561 4.385279377 4.474134903 4.431225358 4.496193486 4.29825967 4.5248521 4.220961078 4.70252771 4.704379463 4.584008587 -Pyrocatechol sulfate 4.452942268 4.281094021 4.239741313 4.186333009 4.060465931 4.282089235 4.098804246 4.218382543 4.560716274 3.790356495 4.255926391 4.357877449 4.122079856 4.128600347 4.329101172 4.172429473 4.213921643 4.446184688 4.377532675 4.430559695 4.353444407 4.229803339 4.569526967 4.147555959 4.536912291 4.484772013 4.117851592 4.07894434 4.346167509 4.23989747 4.342622862 4.14501768 3.97815995 3.924294079 4.217068517 4.117804164 4.420189864 4.309973611 4.647461775 4.094548645 4.264716063 3.841567588 4.14651541 4.210736803 3.947304993 4.461308418 4.217984476 4.11769865 4.283273069 4.243818106 4.238755132 4.191104128 4.269170078 4.309801813 4.072865665 4.395226389 4.38234509 3.821174502 4.247200872 4.555804777 4.529913421 4.436393623 4.326217697 4.155658749 4.490483506 4.284693871 4.538235021 4.387158416 4.497050524 4.29832622 4.620718952 4.345991941 4.33624304 4.419431838 4.41985945 4.37740988 4.360086886 4.793473401 4.301337244 4.226587796 4.421730694 4.202872482 4.161752874 4.23443884 3.906884932 4.133233616 4.211327461 4.448421089 4.469381648 4.458506426 4.405768745 4.514945691 4.190574076 4.209055099 4.193731885 4.218487555 4.00834538 4.434380239 4.452833297 4.575112292 4.213779599 4.39990054 4.325718968 4.278140379 4.164449135 4.445398465 4.435497224 4.302743933 4.26356807 4.534303115 4.302440982 4.373890358 4.550625771 4.122333175 4.47011902 4.232206978 4.552186032 4.042350903 4.241909864 4.045684994 4.445092697 4.181007781 4.395192068 4.336078545 4.418438893 4.234701687 4.385299036 4.3658378 4.142063581 4.793846239 4.233819573 4.574474674 4.61406951 4.580705947 4.59647548 4.180978965 4.347278883 4.299974391 4.970936326 4.396895975 4.54210523 4.206704428 4.690032175 4.355108593 4.728064586 4.311681713 4.696468324 4.435072949 5.013804122 4.39027052 3.998090741 4.14588842 3.956809967 4.54205792 4.465166163 4.452902965 4.786058184 4.185581116 4.003309395 4.768004424 4.72720122 4.216698377 4.182351566 4.234124847 3.966746246 4.105529851 4.024941215 4.468606074 4.407870066 4.430394972 4.074229144 4.215413018 4.173349378 4.337385783 4.097998022 4.07731427 4.172790598 4.420439902 4.128882577 4.261934051 4.412189637 4.329814223 4.230007965 -Pyroglutamic acid 4.013842815 4.188312874 4.202476277 4.209444222 4.246487149 4.184347049 4.091154917 4.047518309 4.407469367 4.146465942 4.098654742 4.211437065 4.11483148 4.039582951 4.142495944 4.083169719 4.209294408 4.154260011 4.406318949 4.399642084 4.117807919 4.2047482 4.786186945 4.235600842 4.557513462 4.317404582 4.257847969 4.274328402 4.196528587 4.201391692 4.25917282 4.093610526 4.135677618 3.89094674 4.232711587 4.233675003 4.271068353 4.116743137 4.25586463 4.205877026 4.363468736 3.877112761 4.141461721 4.602344318 4.06105723 4.16605457 4.216089324 4.263804794 4.2932128 4.199912886 4.102885027 4.164596806 4.419578783 4.162636691 4.224613953 4.394520095 4.595545205 4.079658622 4.027507872 4.184902297 4.590981971 4.202962735 4.15196659 4.352261584 4.188161991 4.33846269 4.357706348 4.150041743 4.404670134 4.225231361 4.583043227 4.349888874 4.218207382 4.317227536 4.291675442 4.24037171 4.281911603 4.384953942 4.449188443 4.396245426 4.293884735 4.113952058 4.216665167 4.138714952 4.410723129 4.189034919 4.134110711 4.464513059 4.374130687 4.37695277 4.455034222 4.529323888 4.149616353 4.276660107 4.204749302 4.353621671 4.067349137 4.499644346 4.493029964 4.415227647 4.296063465 4.121987526 4.428202149 4.287082326 4.131199191 4.38198089 4.427605165 4.261986508 4.13418033 4.182910308 4.235844747 4.306820558 4.327048223 4.01607882 4.328466836 4.108020647 4.402214491 4.099190553 4.323499468 4.219547908 4.573692466 4.244233446 4.266409881 4.206343294 4.451648795 4.193972421 4.403388718 5.412193964 4.362064414 4.522796297 4.233366906 5.721490134 4.481957146 4.36856755 4.41061672 4.113086704 4.515517156 4.143517552 4.763330773 4.449634674 4.308078296 4.055880808 4.648491419 4.139100169 4.449903925 4.125578133 4.634972207 4.28957406 5.056631706 4.176783229 3.999993022 4.330930497 4.122089452 4.204084943 4.406196446 4.386170727 4.357840767 3.841891448 4.173465971 4.536408327 4.708647365 4.327946659 4.178730197 4.334587901 4.209925843 4.126995141 4.120913487 4.32686551 4.423143656 4.215670777 4.173833466 4.367713845 4.233705443 4.108685965 4.212770105 4.210922823 4.245704624 4.389884026 4.202785829 4.220507092 4.329617796 4.428668419 4.342312715 -Pyrroledicarboxylic acid 3.854579114 4.059364419 4.426634009 3.763358298 3.828248673 4.317047209 3.653239518 4.111334911 4.777541613 2.622717807 3.677787331 3.408444104 3.762430308 3.037436447 3.787293714 4.069635086 4.238515185 4.261964146 4.274529508 4.165879474 4.37503895 3.263420848 4.931663419 3.358254306 4.587461819 4.691596125 4.285182752 3.821239459 3.537697775 4.359533441 4.786093202 3.861779654 3.342007118 3.362664867 4.027628354 2.736417731 4.494857717 3.095008545 4.582017749 4.394177721 3.999205283 3.591238846 4.608953614 3.920741146 3.967034181 4.6579082 4.277916818 4.267594064 3.918868237 3.71440331 4.192358479 3.523575342 4.12407591 3.880367189 3.933289044 4.267696039 5.039733374 3.970872993 4.309639824 3.60353218 4.424784465 3.731856439 3.929041828 4.223397639 3.640394033 4.800906563 4.535811871 4.184077072 5.142957315 4.656231545 4.519334234 4.686885134 3.851437572 4.240032633 4.581950141 4.542876815 4.010406141 4.859471421 4.377173938 2.972977143 4.371862588 4.355159769 4.047843455 4.147332046 3.416652185 1.329789387 4.213418972 4.953308754 4.490477118 4.406039747 3.640817037 3.705879148 3.897129282 4.31138347 4.163960075 4.300168507 2.723831499 4.56932769 4.724611784 4.452748386 4.174484931 3.696974094 3.664942173 3.799775746 4.054642892 4.207904352 4.214112617 4.700356179 3.892409252 4.538983165 4.342201507 4.5692299 4.550031042 3.969627003 4.258433595 4.424413206 4.507690199 3.705676361 4.47922391 4.066068482 4.077938823 3.570837788 4.309784225 3.723210713 4.149492213 4.139991864 4.821173146 4.69416412 3.968458101 5.100034062 3.814516819 5.027327444 4.852634907 3.462003239 4.249748147 4.275777659 4.536632409 4.429400869 4.734176044 4.698283326 3.947454229 4.08947485 4.901733262 4.476970558 4.973645733 4.341417189 4.468495562 4.491827043 5.394516232 4.465347369 5.031729314 4.054094909 3.330805759 4.798448498 4.534364455 4.778212618 4.875325796 3.91753572 3.714145477 5.052434824 3.992669252 1.87851345 3.862180586 4.1225882 4.000996516 4.057040543 3.432638137 4.374123325 4.381139269 4.314721512 3.247179474 4.245774059 4.346498136 3.983524123 4.643219212 3.092427604 4.023887592 4.04184372 3.609924791 3.361971531 4.300861991 3.383012094 4.490839591 -Pyruvic acid 3.2294447 3.843605903 3.555714319 3.766176294 3.9850185 3.911799496 3.761245558 4.053891494 3.703902512 3.956699772 4.045294524 3.587880766 3.67423758 3.570043632 3.887100829 3.71025496 4.214226161 3.957779199 3.976196323 3.919245818 3.843025872 4.042436904 3.80446762 3.746318817 3.389486364 3.660104216 4.293777969 3.739373575 4.305703748 4.229059796 3.561759746 4.167141526 4.060358412 3.627207116 4.004860017 4.018798122 3.95382979 4.96055597 3.888572435 3.459311038 4.045783288 3.885893624 3.948278672 4.03136454 3.731009619 4.032480575 4.147974155 4.087402319 4.349814369 3.897689375 4.231372515 4.064129562 3.985308254 4.112122315 3.705466047 4.160780936 4.041754141 3.883258836 4.211096957 3.965846892 3.978731775 3.898213623 3.931016783 3.725286156 4.073220289 4.556007083 4.138106033 3.988883399 3.710231178 3.870261169 4.205405747 4.115582199 3.97203181 4.118544271 4.060153378 4.026814738 3.685109799 4.230371942 3.9867026 3.853026494 3.562693776 4.33315937 4.040134597 4.153041493 3.822209283 4.199282077 4.031680137 4.030984531 3.866695239 3.855035696 3.96170596 3.906239378 3.883787689 3.733800144 3.881230102 4.32748352 4.294087386 3.960115328 3.863012886 4.142489651 3.899288315 4.147714565 3.794032874 3.930106936 3.767974951 3.795401965 3.951157827 3.866192504 3.929857887 4.274195794 3.670991126 3.629715859 4.067656673 3.923321806 3.869677545 3.92676383 3.895299561 3.894855792 3.87907668 4.325806777 4.167930503 4.119907612 4.21017052 3.906369681 3.788762928 3.842935054 4.294224555 3.903768764 4.124530821 3.861607166 3.858652364 4.055664243 3.856563933 3.868157041 3.850977152 3.920151209 3.942328236 4.165617303 4.437698708 4.048982673 4.066357319 4.160697288 3.3972272 4.221227172 4.002245973 4.07971399 4.306162859 3.721016847 4.194464611 4.09022797 4.040569547 4.016677626 3.957898676 3.942939736 3.833773778 3.947216555 3.795651844 3.894276439 3.815415279 4.017282735 3.930370386 3.991492216 4.081504688 4.137284074 3.950676482 3.785027417 4.143087459 4.324116605 4.316397611 4.039188003 3.69557932 3.973950535 3.898082144 3.758508068 3.877212845 3.717605553 3.943230856 3.916129555 3.943488816 4.157750248 4.109323435 4.003650254 3.882996846 -Quinic acid 4.128022579 4.168760741 4.295170907 4.533187887 3.685546068 4.459419655 3.288560982 2.478387705 4.609045176 4.589248893 4.264874894 4.131776602 4.306133559 2.884534579 3.981475827 4.290301655 4.255466321 3.66759262 4.386240402 4.35377852 4.470196854 4.269261907 4.690219256 4.348301322 4.760091628 4.564911913 4.277410867 2.514187419 3.871439564 2.401970428 4.732005274 4.454358888 4.251352852 3.703407249 3.003091342 3.757674808 4.578727258 3.207569678 4.434107243 4.307125905 3.873225155 4.442626052 3.227629373 4.218743321 3.700804891 4.46132076 4.167095711 2.559844916 3.236934993 4.559719333 4.152463835 3.938745035 4.121693323 4.347113499 4.48769076 4.299635646 4.482480627 4.130994885 2.354327183 4.372537506 4.576020376 4.295298528 4.341087842 4.405203089 3.645970766 3.563584543 4.10409149 4.497579246 4.865082063 4.183718797 4.830931412 4.599137016 4.436283523 4.570429661 4.428274316 4.509338764 4.281873073 4.95629524 4.150018113 4.326603438 4.54183606 4.576556172 3.833419551 4.788645529 3.874043217 4.203214173 3.997906628 4.514788628 4.664222711 4.680167071 2.962311372 4.2753686 4.358198121 4.75751362 3.521918157 4.395425362 3.683085602 4.754968551 4.241310366 4.879172582 4.334200589 3.842363883 1.81295007 4.151322673 4.177687869 4.516878544 4.689843848 4.524157969 4.251486879 4.751241149 4.3993775 4.526590473 4.310426245 4.391614593 4.529305587 4.205538868 4.565822509 3.718330078 4.344941994 4.409662578 4.626989004 2.99256157 4.585895833 4.419101295 3.352960248 4.235866272 4.533961908 4.257714551 4.292380258 5.072789857 4.20546342 4.64915713 4.975216311 3.815103487 4.712280677 3.147665665 4.415998726 3.560563395 4.761358965 4.210108471 4.600317877 4.394180748 5.051862866 2.243739801 5.051576727 4.43622963 4.996038263 4.337334063 5.188803906 4.63123598 4.007778902 4.403208958 2.350875284 4.577332893 4.569936968 4.562652643 4.756893046 3.814785962 3.310757607 4.973969502 2.985531007 2.946014739 3.264690876 2.841876292 2.914897877 3.757722984 1.217098255 4.217605035 4.450511087 3.327658004 1.667391826 4.501886858 2.456828173 4.640039086 2.567376572 3.284486362 2.302849371 4.489767625 4.252573554 4.057719476 4.095065603 4.031562868 3.91706933 -Salicylic acid 3.925518082 4.035195971 4.5883271 3.847884613 3.695890564 4.100362812 4.158632572 4.002481235 3.648724074 5.823615583 3.769767338 3.415179194 4.219493821 4.86066326 3.347440671 4.055732504 3.023362123 2.536248816 4.21241967 3.716968204 3.487607924 4.264724228 3.360201611 3.664865648 4.470893181 3.491812176 2.953202863 4.047609223 3.157043077 3.083276313 4.095700175 4.5559707 3.734333775 4.028777085 3.093673202 1.444256034 3.099840132 2.801124401 5.137744645 3.827829519 3.57803436 3.260438716 3.193100994 5.509455669 3.205288246 3.283103731 3.345729541 2.92740373 3.167156178 3.41093249 3.398235016 2.303975215 4.155495144 3.446519964 5.204929441 2.796690621 2.358265196 4.189447187 4.97979158 3.42623018 3.866853177 3.18358818 3.705148602 3.133948316 4.024278085 3.14078385 3.597403714 3.712374012 4.674007316 4.765613289 3.918148547 3.557964947 4.385415488 4.133747631 2.55548391 3.074524137 3.431348839 4.492914216 4.202071133 3.495335135 3.967792187 3.217560367 3.156421888 2.810789538 3.363505468 2.850465711 3.591907073 3.14452569 4.146763047 2.486982493 3.268661585 4.782400902 4.28960336 3.621119394 4.034275993 2.752368019 2.932808434 3.234499307 3.069526304 3.900218887 3.179726265 4.894320537 4.267031816 3.697107945 3.473474581 4.087165274 4.102824906 3.473900212 5.288672554 3.72875648 3.745443367 4.428919726 3.948154133 3.774784129 4.272672814 3.946919194 3.96680245 3.259699189 3.03068318 2.559535824 3.664928793 2.846839322 3.473221379 4.113499328 4.409442284 3.861618963 3.539470123 4.517628785 3.986443681 4.237410931 3.184097302 4.003168096 4.847979347 2.79880742 3.335411274 3.444641282 3.844077484 3.993723664 3.528890153 4.54719652 3.85537092 2.99748052 4.245642544 4.029724291 4.146009191 4.239040747 3.995450891 3.964939957 4.035283383 3.193018683 3.022493223 3.500831612 3.737490371 3.86367482 4.566501818 4.106954951 3.657577566 3.809355699 4.021846494 4.267287531 4.674386362 4.309696625 3.650610964 2.916432599 3.422667166 3.056954892 3.489730344 3.311029341 4.05815664 4.082048214 4.184269525 3.558799239 3.185054421 3.420641151 3.904303363 3.73329128 3.738333835 2.359633687 4.000295019 2.782454862 4.045779722 4.275853474 3.868478396 -Sebacic acid 4.298555268 4.316858535 4.387094407 4.026013055 4.516984982 4.547072723 4.282560639 4.670899734 5.017336121 4.563748127 4.553187929 4.346599872 4.261236226 4.378770052 4.542229999 4.491316482 4.413607967 4.651304602 4.428966572 4.665731364 4.245685996 4.988373031 4.405413172 4.257716618 4.315631146 4.706686729 4.108902479 4.2357287 4.481226924 4.467081517 3.928407937 4.19931723 4.398839515 4.186042285 4.358087765 4.09499758 4.494340852 3.749516871 4.599855351 4.327760827 4.288708933 3.627599004 4.087643961 4.262129304 4.530826915 4.563930328 4.224525709 4.461182329 4.47916709 4.789513778 4.405070067 4.422549994 4.402651381 4.623782724 4.614527744 4.448409677 3.84157317 4.557315869 4.400956333 4.417914886 5.026830525 4.300994082 4.361824305 4.486165102 4.561142729 4.707734755 4.837446902 4.5223813 4.323099623 4.424828039 4.712575316 4.469480349 4.684188393 4.510145229 4.771669607 4.334306898 4.174608134 4.33760734 4.498937684 4.798892867 4.221297407 4.29301081 4.546123748 4.582348037 4.350395865 4.309700108 4.581973598 4.340437115 4.494844122 4.148700028 4.371509884 4.26766615 4.725835844 5.056952271 4.736886676 4.602653547 4.223366428 4.308148897 5.07037142 4.951851542 4.480412831 4.681173361 4.54094933 4.665003005 4.449876138 4.8753044 4.62959568 4.30576659 4.762041403 4.672347447 4.207255542 4.227813115 4.411994843 4.700513714 4.672484549 4.539954799 4.209507941 4.273936188 4.727028085 4.684662705 4.913020345 4.574709256 4.268849413 4.538584409 4.967562478 4.428501974 4.354777856 4.563733674 4.155158823 3.961840024 4.425254906 4.483130973 4.57515467 4.234613955 4.37584757 4.188007471 4.658944933 5.000679498 4.273578987 4.746413745 4.501040047 4.739362016 4.208149194 4.547150173 4.439019594 4.668770636 4.984581049 4.740483592 4.651999841 4.336164594 4.290369822 4.200108987 4.28154867 4.260287805 4.468531839 4.369895939 4.684927562 4.134826991 4.097824073 4.646122812 4.610300162 4.463753404 4.479189993 4.497785148 4.495440985 4.248585163 4.675045099 4.755728353 4.864248932 4.755550339 4.440132536 4.468152889 4.235826268 4.05616641 4.561905501 4.759717692 4.401025762 4.512930545 4.512006366 4.880794684 4.335057688 4.650956667 4.544485632 -Suberic acid 4.283357894 4.521645928 4.159624866 4.125570405 4.452634104 4.53542272 4.099827742 4.381655452 4.351379191 4.424450713 4.46091251 4.02922461 4.071142157 4.219656604 4.314138133 4.422525911 4.301566401 4.702656971 4.221069832 4.408334443 4.618071858 4.604806366 4.474656029 4.518038557 4.449238781 4.379907286 4.180994998 4.24743405 4.323730427 4.230315656 4.065658453 4.215773586 4.017466815 4.021412937 4.337847427 4.207433299 4.500680389 3.986565698 4.34660985 4.413725123 3.718601747 4.04859078 4.305140761 3.918934467 4.433824104 4.095601961 4.338914485 4.558247614 4.251144575 4.586909006 4.429677472 4.145296378 4.286177418 4.387352863 3.739471886 4.517958886 4.0888315 4.38195026 4.163649178 4.127921884 4.446732967 4.127805755 4.327475574 4.18607893 3.780536407 4.255501014 4.810679271 4.143086489 4.336259615 4.090909391 4.64632557 4.241134282 4.638210027 4.594096662 4.458397522 4.24102841 4.08455917 4.274537248 4.53499753 4.839944827 4.082757564 4.091058902 4.498809516 4.149499948 4.650827377 4.505248625 4.316351258 4.428941768 4.42095798 4.482573305 4.615800502 4.471119379 4.085379987 4.684071044 4.605139274 4.57388834 4.11184204 4.256323914 4.427305825 4.405496322 4.416475521 4.079785405 4.621433862 4.56053546 4.224083556 4.182786195 4.424640676 4.217595923 4.39235046 4.268952132 4.198375976 4.20385148 4.796664784 4.466524665 4.290878924 4.430714146 4.643137724 4.219308308 4.689338882 4.633036853 4.910510683 4.227852375 4.329125735 4.486979266 4.471815393 4.758771852 4.595374643 4.578410022 4.468391436 4.483679958 4.289919674 4.455207449 4.545546844 4.820239703 4.233971613 4.405340393 4.386853073 4.759883447 4.473540717 4.48025737 4.14554037 4.208657553 4.248730203 4.630179802 4.461024268 4.473196933 4.999889118 4.529494274 4.789214186 4.467935305 4.338446917 3.986306592 4.289727745 4.240604933 4.320078038 4.579158859 4.495738561 4.294238643 4.386724192 4.761007734 4.72756778 4.521800213 4.295974777 4.839379318 4.572440585 4.919904931 4.601706443 4.172027387 4.506486466 4.663169002 3.926062879 4.144213768 4.043683878 3.879728396 4.459115581 4.381787149 4.058095437 4.502549607 4.342747471 4.839935036 4.511889823 4.809278489 4.691557399 -Sulfosalicylic acid isomer 4.724542627 3.968790602 3.9465924 3.560990024 4.320034402 4.480640221 4.211068943 4.034459114 4.629955847 4.300503931 4.297629557 4.672109302 4.421392738 4.309183112 4.3052094 3.795517328 3.950070377 3.782221441 4.317349501 4.646520241 3.973993945 4.329854558 3.850695754 4.013830242 3.930330096 4.027441334 3.877227437 3.883969386 4.522357155 3.975774901 3.248754713 4.362800427 4.536878079 4.101913236 4.77923668 4.034839629 4.020783746 3.433093634 4.738648985 3.870442402 4.216698732 4.152979546 4.022790993 4.297088453 4.418675188 4.673908706 4.044239008 4.322499023 4.801396418 4.62967226 4.176507216 4.517129681 3.73704683 4.848514015 4.660950017 3.945784036 4.389369102 4.153686829 3.88791022 3.927724935 4.253282555 4.52292424 4.193003236 4.255385677 4.18172858 4.033752325 4.435635876 4.02604779 3.846012264 4.404074226 4.738315977 4.624524968 4.3419335 4.214800638 4.061083417 4.10067569 4.174586914 4.451261804 4.021541317 4.048840167 4.72466035 4.318190951 3.673542728 4.644850889 3.646875009 4.524099979 4.52159815 4.090952401 4.655446127 4.185936651 3.773032324 4.248810329 3.92861717 4.386831145 4.393411947 4.778395497 4.171041974 4.819762562 4.502462309 4.314627103 4.615983815 4.770565665 4.482510736 4.311415049 4.231913712 4.548893069 4.291913059 4.26960026 4.475223938 4.420191615 3.552362493 4.107780235 4.728471821 4.570217399 4.23893534 4.127303943 4.010883309 4.179153933 4.476568742 3.523473422 4.719970581 3.95387306 4.430623338 4.355131195 4.196484174 4.10989053 3.890350787 4.393069198 4.814095436 3.205246154 4.535037207 4.447569237 4.027486128 4.231447097 4.794761849 3.991451039 4.406278605 4.029068636 3.624360737 4.005769388 4.588634263 4.53104739 3.928741906 4.175914676 4.247618677 4.511275985 4.36383847 4.267336563 4.321921699 4.15651223 4.513588626 4.338971289 3.936087508 3.597933115 4.359283063 4.434161275 3.774623674 4.181390084 4.257746381 3.911062891 4.346541481 3.95663675 4.551762007 4.266643627 4.050336669 4.015825144 4.359807909 3.881123049 4.586744167 4.67928259 4.481356923 4.488949266 3.994400651 4.410206236 4.291927033 4.175443972 4.144767527 4.532649726 4.53561743 4.655785439 4.756255765 4.138518618 4.067452526 -Taurine 4.294955544 5.143374302 4.525364632 4.821052287 4.544508368 3.999298113 4.82623719 4.655239659 4.007468063 5.042936201 4.800154513 4.461322603 3.569861462 4.128042581 4.557499728 4.500319644 4.528352909 5.092530231 4.893367499 4.182412771 3.986501365 4.165662459 3.628624479 4.708126207 5.135750355 4.110263668 4.086133064 4.531039991 4.189118535 4.084436173 4.622734314 4.16104834 4.213809356 4.438001434 3.47844618 4.588485467 3.652346354 5.138491471 1.593821865 4.037974916 4.137795085 3.329748499 2.840310804 4.287876054 4.365351502 4.038795083 5.152233452 4.081949755 4.13801078 5.042392273 4.266523139 4.253489396 4.379992393 4.821439809 4.421164397 4.749909843 4.483011559 4.041890017 2.410288674 3.591739617 4.866831712 4.039157543 4.324237435 4.426433733 4.691644036 4.191053008 4.758601555 4.231683333 4.036473759 3.536078349 4.610679686 4.378320044 5.031716857 4.314092512 4.358920266 4.320681528 4.251428702 5.21014401 4.578010211 4.718210628 4.606296091 3.683189262 4.21168305 4.905828758 4.769925256 4.608147209 3.87726102 4.599165163 3.570251787 3.315029244 5.387072061 5.086381807 4.349839286 4.240439698 4.663546514 4.69925422 4.254972781 4.550255365 4.843803005 4.8178866 3.489131739 2.199231921 4.775987476 4.184231696 4.557785095 3.962891076 4.844678949 4.266447217 4.511472418 3.996559151 4.218533622 4.59452921 4.91335686 4.599332044 4.857214361 4.1408353 4.032985757 4.560522225 4.519846666 4.222809316 5.620030868 4.652830956 4.817966075 3.937079218 4.543560004 4.458181305 3.92304048 2.315561606 2.842205252 4.503857575 4.317899609 4.362754352 4.509943161 1.917028675 4.500265086 1.863361312 1.644145369 3.952728999 3.987847726 4.571917268 4.318482165 4.551073115 4.186278347 4.396529354 4.474917091 4.289063232 5.137503905 3.09931886 4.093108458 4.044406253 4.378755372 4.309870834 4.604652026 4.3105238 4.749764547 4.710284261 4.147436658 4.375819665 4.11383333 3.728735275 3.222442547 4.540922996 4.662862059 4.242657588 4.438342016 4.419668435 4.044139411 3.068401905 4.106686583 4.714052116 4.577833534 3.8629837 3.297803234 4.486835108 4.583493207 4.401218176 4.424595644 4.390711436 3.720404002 2.364132049 4.298145835 5.225412044 4.742826254 -Testosterone glucuronide 4.292437346 3.467556126 4.325042578 4.306861676 4.589207976 4.010065624 3.949479485 4.634697877 3.934808838 4.273896385 3.856351858 4.38023644 3.695799496 3.976266006 4.554130733 4.363478091 4.476691092 4.493874877 3.898166621 3.745816908 3.833326823 4.463233637 4.139324119 4.577328372 2.574687117 4.513755035 4.465354 4.520254029 4.474550595 4.424517577 2.033125636 2.466263188 4.697006892 3.100724052 4.063739123 4.503641671 4.395068945 3.951331034 3.750355215 3.574701886 4.504581687 2.705226767 4.145326613 4.187153079 4.250541599 4.592006579 4.229260483 4.314234237 4.113101324 3.301270983 4.359257982 4.779536197 3.60330204 4.140623902 4.407982009 4.219738119 4.364364573 4.414975135 4.297006939 4.716728042 4.303885101 4.650848616 4.264969087 4.491364822 4.369311616 4.627652424 4.391710237 4.128255916 2.924695463 4.795384375 5.260365012 4.581156354 4.395147594 4.620026202 4.613989274 4.328765568 4.322224258 4.252128025 4.598959018 4.649659639 3.895630416 4.481670482 4.702051285 4.16886765 4.34610054 3.568323265 4.069798778 4.209275538 4.431615524 4.687757067 4.01912921 4.359695115 2.869343304 4.352794617 4.623338035 4.596567236 3.933727633 4.172031843 4.937413858 4.288068161 4.582754845 3.982000358 4.198973015 4.478457098 4.306073754 4.509899751 4.555597879 4.581611701 4.441428589 4.53316839 4.427418504 4.392911651 3.919683303 4.510679713 4.605028159 4.572647621 2.512192311 4.575136155 4.348264046 4.515482365 4.764314309 4.690527967 2.184745748 4.715273163 4.931993991 4.722764649 4.057121476 3.399040484 4.077208661 3.71522178 4.617477343 4.037489808 3.644872636 3.856057428 4.291863346 3.512330504 4.103837527 4.180462506 4.158161118 3.711250731 3.643544106 4.35712392 3.100844566 2.372174268 2.411561389 3.833347686 4.540534372 4.063370472 2.441882068 4.068253188 4.271473933 3.884488575 4.293512512 3.640573307 3.898178329 4.297704998 3.060350268 3.610245855 2.306670586 3.706141431 2.702803325 4.516497727 3.776639433 4.725472316 4.544972359 4.297896403 4.02148345 4.222998687 4.267865792 4.296510999 4.670306816 4.162256644 4.480804767 4.188796572 4.631827454 4.233203407 3.989416355 4.854903603 4.491458154 4.399174537 4.011308592 4.250233781 4.269353315 -Tetrahydrohippuric acid 3.409692231 4.76682715 3.407598479 4.522244489 4.296404399 3.764092383 3.774824162 3.808102913 3.432094679 4.446872148 4.445913188 4.281855767 3.658976449 4.10742413 4.782742283 3.902947178 4.352986917 3.922518416 4.792640591 4.7130064 4.775549554 4.314276383 4.524298603 3.266369759 3.316867231 3.98703248 4.350958894 4.834671632 4.183090859 3.476357402 4.674144362 3.979174548 3.129741437 3.711235728 3.953804935 3.729236411 4.806873148 5.140741291 4.910238703 3.647228472 4.162891616 3.91656121 4.417539751 4.538472946 3.241557054 3.778427546 4.411022606 3.224452512 4.284461804 5.186691827 4.972021339 3.916100173 3.124347515 3.978409859 3.583779397 3.741257545 4.567627453 3.221242537 4.326710362 4.370758252 4.383634482 4.572763006 5.427828111 3.642881081 4.977837767 4.311901247 4.124769879 5.292343344 4.450814633 3.961743137 5.431656591 3.346076037 4.694419448 3.781447914 3.440547537 4.140770166 4.664812253 5.533925973 4.812596681 3.411608069 4.302627273 4.312603387 4.637764867 4.409915505 4.8176685 2.779529007 3.290418053 5.212260715 4.450939604 3.748090882 4.448896477 5.261515762 4.284525636 4.060230264 4.145918825 3.915938565 3.716325244 3.840843193 4.40379273 5.056169973 4.340986763 4.491933016 3.272632794 3.83623808 4.507029539 4.16881219 4.470906565 4.168871373 4.576624797 5.060451469 4.669907588 4.203739798 4.964901791 3.621870677 3.955814664 3.84465735 4.574240947 4.244677435 3.585809763 4.075142914 4.047947912 4.426946191 4.546870848 3.217532062 2.592352049 3.932713547 4.251067838 3.538394013 3.597243829 3.66289944 3.455592608 4.135950212 4.979378876 5.246424238 4.039716196 5.014401767 3.671918556 4.087863792 5.044099555 5.057405277 5.281695949 3.808304704 4.758863469 4.121039355 4.362748784 4.2638864 4.834113993 3.687587403 5.640766352 4.680612922 3.285273746 4.239099254 3.71338851 5.093663422 4.52659207 4.388420261 4.203525951 4.082820476 4.432651683 4.723088052 4.896800856 4.563313026 2.536616563 3.955458723 4.186138621 3.488528949 2.510338347 4.777590532 4.785887826 3.049898269 3.875756953 4.501813406 3.914903756 2.877656436 3.892469135 3.915733853 3.856165627 3.907870589 3.953533863 4.419693281 4.392726024 4.520764375 3.700881326 -Threo-3-Phenylserine 4.274910494 4.15393383 3.45729612 3.927525296 4.246965533 4.269735712 3.876733901 3.929919772 4.129820937 4.448093736 4.203623572 4.04504328 4.131762761 3.903241935 4.581390612 3.93144758 3.746989557 3.45350104 4.508143728 4.674652887 4.419992563 4.360160942 4.424805755 3.182131206 2.753115906 4.238050678 4.316458739 4.253183745 3.905127172 3.347644806 4.022949731 4.063579784 4.003475979 3.919084336 4.030850537 3.650793626 4.419339499 4.310983109 4.591683693 3.721263644 4.27653355 3.657464176 4.331174737 4.50553633 4.021507572 3.789654174 4.023920072 3.645775842 4.537035074 4.529611237 4.625193245 4.021218667 3.196259587 3.865894818 4.019350325 4.051894196 4.368265583 3.948240834 4.119568106 4.047999872 4.337680269 4.459600609 4.9766578 3.880872721 4.791631575 4.044744778 3.855743906 4.787783735 4.475329881 3.752100398 5.017327315 3.775618023 4.386972216 4.139479617 3.277416376 4.203351988 4.55419899 4.940289797 4.312073933 3.918488398 4.30063083 4.596593291 3.849001685 4.421325295 3.815838717 3.630181323 4.099747386 4.669516265 4.320040956 3.51232356 3.643667331 4.501707389 3.785725666 4.193790227 4.362347479 4.311563847 3.897825606 4.235179781 4.277917824 4.579203862 4.200697794 4.810679885 3.178585853 4.073177661 4.528467984 4.418014047 4.563616082 4.21196492 4.407261536 4.938480864 4.039147116 3.693646204 4.710953791 3.754790702 4.160458153 4.054228609 4.550357014 4.137806433 3.885262098 3.941400814 4.147122328 4.09324887 4.792876121 3.609287656 3.82766728 3.981234981 4.144639893 3.85239035 4.0825432 3.004202062 3.876685165 3.705887117 5.048805496 4.856837223 4.746656011 4.478565952 3.803336835 3.694623926 4.870270741 4.821400085 5.202148069 4.258171216 4.332585144 3.875727141 4.033591789 4.473362975 4.272841414 4.326091996 5.126575756 4.370851213 3.762720894 4.59236853 3.467478505 4.684608014 4.102095297 4.254652941 3.892104516 3.706913198 4.09707758 4.4529687 4.298299141 4.064696295 3.515943904 4.021525843 4.141858505 4.115709693 3.050585484 4.937994707 4.564867446 3.844558746 3.845246449 4.716338189 3.414976128 3.984387063 3.90775427 3.864057463 3.673806723 4.648874949 3.963553648 4.551190353 4.532860182 4.406217283 3.878895848 -Threonic acid/Erythronic acid 4.313963325 4.473728977 4.124348489 4.558517852 4.446222079 4.367591637 4.456741975 4.423534101 4.425982016 4.407831871 4.492283928 4.269593411 4.295105782 4.485143336 4.215179882 4.19821675 4.433375284 4.527392297 4.523639759 4.4009354 4.481254283 4.258404849 4.29237496 4.463453592 4.490769295 4.2888749 4.260731117 4.360905491 4.276795157 4.300857123 4.349559807 4.621335151 4.294095247 4.060976398 4.329823242 4.257450889 4.309883974 4.747773805 4.276946051 4.275426191 4.259145749 4.311042599 4.337770466 4.295802073 4.098668027 4.329491723 4.611249958 4.284695982 4.274880627 4.733648875 4.215484118 4.436124365 4.276267127 4.436900858 4.254937197 4.300267567 4.354867448 4.101507452 4.308488024 4.337467697 4.556775816 4.259960541 4.248129656 4.516018945 4.398146433 4.477500112 4.445113572 4.359651024 4.282851528 4.275799701 4.634577393 4.362124458 4.313990403 4.673385924 4.457391464 4.197385 4.253712529 4.712116103 4.359766657 4.571585707 4.163257943 4.268242706 4.263875432 4.456848417 4.570508189 4.261276253 4.272483396 4.290254949 4.524391198 4.358937038 4.823370697 4.605011129 4.350192502 4.227658304 4.276851456 4.483142894 4.314094479 4.53918902 4.664924285 4.679002048 4.152138843 4.362717012 4.70044696 4.294819723 4.268013607 4.29730056 4.569311052 4.282688043 4.304149961 4.540233857 3.978125463 4.112360743 4.32872294 4.324125157 4.128062632 4.119042891 4.596261541 4.165608906 4.400481278 4.28174612 4.862713716 4.345228433 4.591878337 4.412990324 4.522522487 4.33521362 4.358693155 4.296745073 4.432679788 4.31700049 4.330714569 4.436922163 4.435223895 4.620595793 4.578777899 4.393555171 4.585059966 4.452743756 4.4321268 4.202907407 4.513644747 4.304526526 4.468465885 4.646686653 4.42680567 4.37927932 4.907265664 4.119344288 4.724543017 4.361924746 4.275842717 4.44911699 4.24966425 4.108964537 4.593140705 4.451319279 4.281276962 4.141019312 4.565297616 4.708509693 5.121321992 4.697802032 4.284989455 4.287321075 4.30616777 4.113395415 4.251029927 4.480673553 4.724307576 4.301950391 4.262383161 4.12529641 4.202929034 4.21232733 4.278974312 4.267965681 4.303580459 4.552510385 4.363657314 4.27163218 4.642877753 4.703771355 4.517390792 -Tryptophan 4.006518145 4.421590182 4.438305654 4.542105055 4.217120084 4.558530841 4.594285494 4.602582155 3.755448638 4.083327977 4.467260181 4.284253921 4.452736695 4.446745751 4.406250496 4.456603341 4.20467154 4.175133053 4.6988231 4.216690457 3.910997629 4.066861191 3.853908267 4.695474358 4.764997907 3.844000704 4.420374814 4.698198386 4.521445049 4.366663903 4.385478917 4.392199746 4.211792156 4.095357552 3.94274881 3.756232105 4.121063743 4.156756006 4.138501463 4.011422868 4.253853088 4.0396714 4.3676362 3.998399116 4.374581498 4.112124927 4.429130327 4.144981471 4.183132004 4.330408034 4.250363737 3.93164585 4.10717991 4.331926998 4.449487538 4.632162155 4.191232135 4.452904661 4.448646469 4.653087422 4.789200277 4.040434369 4.701754649 4.177189259 4.556233089 4.080013895 4.454273054 4.442816755 3.890305772 4.715000449 3.477374706 4.138223864 4.366033195 4.591547913 4.299657277 4.160235652 4.120551464 4.790969937 4.480853062 4.48320933 4.478147668 4.389225818 4.324417293 4.295483557 4.169535669 3.583912128 4.228694252 4.501577773 3.967997274 3.757025058 4.771293412 4.714692339 4.492840968 4.519807664 4.567994119 4.008612707 4.40410005 4.752453045 4.759380991 4.309832422 4.394063032 4.237659167 4.568966709 4.398508214 4.756375291 4.168442308 4.677272939 3.978031284 4.663793577 4.674684628 4.298287976 4.364220357 4.333705715 4.252375568 4.460680174 4.511418991 4.312606536 4.320831296 4.129001852 4.263505413 4.704249397 4.526287391 4.471569145 4.383089254 4.105092009 4.428899202 3.467422776 4.34639618 3.997745312 4.223471472 4.412224645 4.256111314 3.864810023 4.34681087 4.523609898 4.092748709 4.458011022 4.535423092 3.965900639 4.222450568 4.716494414 4.364600597 4.425823439 4.584698587 4.327148979 4.229307543 4.694991016 3.804089921 4.263901695 4.507756435 4.436409541 4.127606922 4.532252064 4.070376229 4.604743245 4.600031277 4.103990486 4.09763683 4.242916532 4.233038844 5.044019048 4.491745119 4.871133581 3.90322846 4.203132965 4.609026883 4.328277289 4.500697925 4.534672662 4.110936043 4.550227727 4.185437714 4.416729048 4.076709694 4.516014135 4.342583031 4.448587677 4.35091576 4.123865415 4.044296166 3.99916971 4.6873815 4.495757177 -Valerylglycine isomer 1 4.016260966 3.881005467 4.187176209 4.147544157 4.10449814 4.065452493 4.195771335 4.365553185 4.221221437 4.048706906 4.662549001 4.512595612 4.309422115 4.116851447 4.286686806 4.072967385 4.261706936 4.113702658 4.726028449 4.634412635 4.087797642 4.353756472 4.297211714 3.930559687 4.14833566 3.867298004 4.393248184 3.920066317 4.051276242 4.064649411 4.089873573 4.379006337 4.257290867 3.946490611 4.139446873 3.802748605 4.094913988 4.128372529 4.080243278 3.934470169 4.338898054 4.29544982 4.123837747 4.018987536 3.972859303 4.518104281 4.426399478 4.039166596 4.398027926 4.567846669 3.882498396 4.456261633 4.305525218 4.501831402 4.535017824 3.690047373 4.424362946 4.705606934 4.123640663 4.318823951 4.345941723 4.326056957 4.261045783 4.463031674 4.487175686 4.739448228 4.485993002 4.605754206 4.188100764 4.345645845 4.502777005 4.676812618 4.590849327 4.578742449 4.498112109 4.209994056 4.489593095 5.105139235 4.335035952 4.512776609 3.819530946 4.239369153 4.345227856 4.438637985 4.151023539 4.069495644 4.001636171 4.289563059 4.44463779 4.332423245 4.42209126 4.158625045 4.140618014 4.737429181 4.605328542 4.770893466 4.177843226 4.38072755 4.384436576 4.3036776 4.277542571 4.45586256 4.799206287 4.345462192 4.604132752 4.295548881 4.331294808 4.403530577 4.124398366 4.190615061 3.768626221 3.967950268 4.365055601 4.639460672 4.25929984 4.526081835 4.065621299 4.4578692 4.24011565 4.603380032 3.977609797 4.514553432 4.613591421 4.71347876 4.542861335 4.261765774 4.564014341 4.249556733 4.485123192 4.913916221 4.599588909 4.382972992 4.232318164 4.216276302 4.567372109 4.52031209 4.301255404 4.528325901 3.983551093 4.347386257 4.408110607 4.731154051 4.355978564 4.668527874 4.830977039 4.524930045 4.38520582 4.365996623 4.599009189 4.450875729 4.519916222 4.609242596 4.554090331 4.255125993 4.583035562 4.362465329 4.351628819 4.730888095 4.547088843 4.345854504 4.568109389 4.327210176 4.369962576 4.527475795 4.479201193 4.516097677 4.235344227 3.519476484 4.622131561 4.470330451 4.672129338 3.958931766 4.375629967 4.555918016 4.40903929 4.015765819 4.708088568 4.259459416 4.158079759 3.928620189 4.739685824 4.439139434 4.470200623 -Valerylglycine isomer 2 3.889078716 4.181765852 4.254694804 4.290660491 4.138196474 4.300929631 4.267335235 4.273554372 4.026459018 4.117726076 4.391506546 4.327061846 4.319591936 3.959436787 4.302327307 4.111199307 4.234801947 4.405743336 4.782640641 4.475097443 3.950485409 4.579432672 4.271695364 4.182347358 4.34619879 4.069431557 4.388545701 4.241584222 4.191744654 4.160850517 4.43226049 4.330382886 4.100121431 4.320047243 4.239744811 4.150606181 4.124659917 4.375400222 4.251030211 3.777775091 4.361487807 4.082842319 4.083917302 4.325269835 4.010354674 4.462516251 4.472209609 4.259480191 4.392390039 4.395272253 4.305664387 4.179207569 4.396834579 4.31087313 4.419271137 4.039056214 4.393125083 4.675851363 4.364602525 4.466913655 4.481694872 4.318407645 4.289313676 4.446749448 4.571755159 4.580876703 4.472186105 4.571326085 4.256571368 4.39667478 4.528005839 4.541201304 4.406940498 4.545197346 4.391907474 4.344684431 4.477778512 4.450207826 4.417370227 4.386250441 4.085408476 4.379901509 4.215423793 4.406536979 4.163083399 3.963043381 4.187628652 4.320252412 4.545904132 4.157495172 4.5392129 4.355912516 4.32104914 4.595052116 4.387708897 4.434185544 4.060156974 4.416837064 4.417398742 4.332046944 4.248920107 4.318558306 4.675950075 4.188599527 4.654017827 4.398818689 4.448725636 4.565013209 4.273248747 4.353604308 4.056089953 4.261860182 4.366973197 4.451823465 4.375387491 4.392784813 4.187746104 4.182184758 4.06300237 4.433683963 4.494079796 4.423765189 4.646938456 4.487248568 4.175523204 4.322262883 4.314792833 4.211783408 4.348925516 4.245849039 4.482311354 4.365509618 4.44930672 4.232880823 4.441521421 4.563517091 4.331946693 4.200062175 4.208486129 4.241824508 4.445903314 4.60948463 4.517829053 4.578649469 4.916165933 4.654804445 4.551715167 4.291265754 4.874321475 4.400847348 4.38994431 4.303778936 4.373744009 4.302854884 4.598405731 4.568087675 4.461992655 4.464836218 4.625734497 4.584892798 4.662890116 4.339637524 4.497000889 3.983841809 4.283440095 4.488303133 4.296996312 4.19346948 4.727898398 4.28073709 4.513542781 4.421895016 4.313514034 4.453121704 4.303450906 4.055802163 4.602680714 4.27076319 4.224132258 4.276186679 4.652756637 4.634338821 4.47194762 -Xanthosine 4.075879575 4.195761901 4.12449321 4.2502583 4.361708565 4.199196067 4.196265732 4.404987211 4.41064782 4.175794892 4.258855541 4.172714224 4.016015657 4.100203052 4.384366912 4.112921255 4.399534645 4.332193324 4.208322622 4.379464496 4.265560718 4.418307991 4.087210986 4.354190761 3.978396839 4.172345295 4.106312026 4.113942504 4.558528094 4.405650867 3.683591924 4.26118478 4.282118008 3.858642232 4.299616596 4.314749151 4.065692925 4.144560403 4.103564195 3.790628566 4.416095358 3.700313782 4.265516105 4.289286398 4.302147514 4.38354181 4.218737122 4.241238791 4.415874314 4.120532172 4.291457181 4.432756525 4.239834416 4.385267423 4.203494903 4.352140139 4.353667915 4.211041989 4.471329543 4.407096124 4.335026554 4.295258417 4.360194162 4.244628342 4.523107299 4.680727647 4.380119407 4.50434686 4.101784524 4.190726746 4.702793616 4.283539498 4.491848445 4.628062354 4.405671691 4.158371484 4.227722032 4.320367885 4.415241512 4.640270467 4.21985738 4.150109329 4.265318291 4.540761333 4.261018241 4.151723361 4.259370091 4.393426673 4.870015557 4.19378655 4.10780659 4.016284523 4.107217721 4.31688128 4.49131669 4.562464053 4.50079102 4.281917446 4.487327505 4.133987874 4.186924379 4.447610934 4.384756495 4.455984384 4.431190839 4.272439619 4.515910771 4.35224905 4.249140203 4.126305817 4.025207129 4.144468584 4.370255637 4.480739473 4.363577911 4.194958282 3.950238979 4.197796158 4.489707246 4.395211284 4.589147194 4.410919138 4.26922062 4.315277915 4.516084092 4.26149305 5.535146698 4.244361054 4.422768199 4.078743662 4.434466561 4.090579617 4.085780689 4.48828568 4.610716761 4.159093884 4.139057245 3.674563769 4.65106654 4.176384186 4.301494215 4.241053606 3.94529113 4.123354762 3.765637618 4.203290621 4.40791255 4.150929571 4.289863493 4.178743871 4.123566885 4.345336878 4.279958081 4.063705348 4.069319014 4.200426656 4.00966354 4.200744339 4.061326655 4.093155495 4.514761467 4.227698791 4.527880359 4.507718263 4.375752047 4.28503905 4.235141509 4.534792548 4.394130646 4.523847631 4.352227778 4.233160334 4.253659257 4.031631259 4.426082168 4.500371235 4.186340083 4.629825565 4.408696151 4.3878006 4.256140724 4.487781609 4.222953354 diff -r da272496b32d -r fa173e12e185 tests/sacurine/sampleMetadata.tsv --- a/tests/sacurine/sampleMetadata.tsv Sat Jul 30 12:31:20 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,184 +0,0 @@ - age bmi gender -HU_011 29 19.75 M -HU_014 59 22.64 F -HU_015 42 22.72 M -HU_017 41 23.03 M -HU_018 34 20.96 M -HU_019 35 23.41 M -HU_020 59 17.1 M -HU_021 34 23.36 M -HU_022 51 28.23 F -HU_023 51 29.55 M -HU_024 57 29.86 M -HU_025 53 21.6 M -HU_026 34 23.46 F -HU_027 37 24.82 M -HU_028 41 23.92 F -HU_029 37 27.78 M -HU_030 49 25.88 M -HU_031 25 20.76 M -HU_032 38 24.09 F -HU_033 44 18.36 F -HU_034 52 23.37 M -HU_035 37 20.7 F -HU_036 47 29.51 M -HU_037 35 25.62 M -HU_038 52 22.72 M -HU_039 45 24.9 M -HU_040 24 26.54 M -HU_041 28 23.67 M -HU_042 36 19.75 M -HU_043 42 29.04 M -HU_044 57 25.46 F -HU_045 46 20.81 F -HU_046 35 24.84 M -HU_047 43 25 F -HU_048 39 19.49 F -HU_049 50 27.85 M -HU_050 30 24.21 M -HU_051 24 23.23 F -HU_052 51 20.06 F -HU_053 49 25.88 M -HU_054 29 20.76 M -HU_055 58 24.89 F -HU_056 41 21.15 M -HU_057 57 27.16 M -HU_058 45 26.7 M -HU_060 55 28.72 F -HU_061 44 25.35 F -HU_062 34 22.22 M -HU_063 35 21.01 F -HU_064 32 21.94 F -HU_065 54 21.87 M -HU_066 25 22.53 F -HU_067 40 19.31 F -HU_068 37 27.22 F -HU_069 39 24.38 M -HU_070 58 18.71 M -HU_072 47 27.13 M -HU_073 35 25.38 M -HU_074 42 20.94 F -HU_075 38 21.05 M -HU_076 47 26.7 M -HU_077 27 21.15 M -HU_078 46 25.18 M -HU_079 47 23.55 M -HU_080 21 19.72 F -HU_081 25 17.84 F -HU_082 49 23.15 M -HU_083 50 29.76 M -HU_084 62 23.8 F -HU_085 23 22.86 M -HU_086 33 23.51 M -HU_087 38 23.8 F -HU_088 50 21.78 F -HU_089 31 23.7 M -HU_090 46 19.79 M -HU_091 61 26.12 M -HU_092 40 21.83 M -HU_093 53 21.71 M -HU_094 32 23.29 M -HU_095 27 27.33 M -HU_097 50 26.78 M -HU_098 46 20.45 M -HU_099 23 21.3 M -HU_100 47 21.22 F -HU_101 39 23.7 M -HU_102 59 24.03 F -HU_103 49 26.79 M -HU_105 47 22.96 M -HU_106 42 27.34 M -HU_107 46 24.22 M -HU_108 25 23.81 M -HU_109 32 22.68 M -HU_110 50 20.9 F -HU_112 55 25.36 M -HU_113 44 23.05 M -HU_114 58 29.38 M -HU_115 46 27.24 F -HU_116 28 20.96 F -HU_117 24 22.86 M -HU_118 30 21.64 F -HU_119 50 24.44 F -HU_120 32 23.88 F -HU_121 26 20.57 M -HU_122 48 23.03 M -HU_123 49 24.39 M -HU_124 34 22.22 M -HU_125 58 25.47 M -HU_126 45 24.7 M -HU_127 45 25.62 M -HU_129 47 29.32 M -HU_130 33 26.06 M -HU_131 42 23.12 M -HU_132 38 26.67 F -HU_133 53 25.43 M -HU_134 48 22.89 M -HU_135 31 24.93 M -HU_136 52 20.81 F -HU_137 28 22.22 M -HU_138 42 21.88 M -HU_139 47 23.03 M -HU_140 49 26.59 M -HU_142 25 20.98 M -HU_143 52 23.15 F -HU_144 38 29.54 M -HU_145 27 29.09 M -HU_146 42 24.21 M -HU_147 60 31.74 M -HU_148 55 30.48 F -HU_149 35 19.49 F -HU_150 49 27.24 F -HU_152 26 17.58 F -HU_154 35 27.71 F -HU_155 48 20.45 F -HU_156 36 16.85 F -HU_157 43 21.95 F -HU_158 50 25.48 F -HU_159 37 21.72 F -HU_160 31 24.17 F -HU_162 50 29.03 F -HU_163 49 23.15 F -HU_164 45 25.63 F -HU_166 40 19.72 F -HU_167 55 20.57 F -HU_168 37 20.76 F -HU_169 53 19.14 F -HU_170 50 24.61 F -HU_171 29 21.37 F -HU_172 55 21.36 F -HU_173 55 20.28 F -HU_174 42 31.64 F -HU_175 35 21.26 F -HU_177 59 28.58 F -HU_179 33 26.57 F -HU_180 53 23.74 F -HU_181 49 22.46 F -HU_182 43 23.74 F -HU_183 46 19.13 F -HU_184 37 25.33 F -HU_185 42 21.09 F -HU_186 44 22.1 F -HU_187 21 19.95 F -HU_188 22 24.22 F -HU_189 39 19.43 F -HU_190 28 25.93 M -HU_191 36 26.12 M -HU_192 31 24.22 M -HU_193 35 21.78 F -HU_194 40 28.04 F -HU_195 26 18.42 F -HU_196 27 21.1 F -HU_197 26 20.72 M -HU_198 35 22.98 M -HU_199 33 21.04 M -HU_200 46 23.89 M -HU_201 34 20.24 M -HU_202 42 28.06 M -HU_203 25 19.95 F -HU_204 31 29.06 M -HU_205 33 28.37 M -HU_206 45 22.15 F -HU_207 33 19.47 F -HU_208 27 18.61 F -HU_209 17.5 21.48 F diff -r da272496b32d -r fa173e12e185 tests/sacurine/variableMetadata.tsv --- a/tests/sacurine/variableMetadata.tsv Sat Jul 30 12:31:20 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,110 +0,0 @@ - msiLevel hmdb chemicalClass -(2-methoxyethoxy)propanoic acid isomer 2 Organi -(gamma)Glu-Leu/Ile 2 AA-pep -1-Methyluric acid 1 HMDB03099 AroHeP:Xenobi -1-Methylxanthine 1 HMDB10738 AroHeP -1,3-Dimethyluric acid 1 HMDB01857 AroHeP -1,7-Dimethyluric acid 1 HMDB11103 AroHeP -2-acetamido-4-methylphenyl acetate 2 AroHoM -2-Aminoadipic acid 1 HMDB00510 AA-pep -2-Hydroxybenzyl alcohol 1 HMDB59709 AroHoM -2-Isopropylmalic acid 1 HMDB00402 Organi -2-Methylhippuric acid 1 HMDB11723 AA-pep:AcyGly -2,2-Dimethylglutaric acid 1 Lipids -3-Hydroxybenzyl alcohol 1 HMDB59712 AroHoM -3-Hydroxyphenylacetic acid 1 HMDB00440 AroHoM -3-Indole carboxylic acid glucuronide 2 HMDB13189 Carboh -3-Methyl-2-oxovaleric acid 1 HMDB00491 Lipids -3-Methylcrotonylglycine 1 HMDB00459 AA-pep:AcyGly -3,3-Dimethylglutaric acid 1 HMDB02441 Lipids -3,4-Dihydroxybenzeneacetic acid 1 HMDB01336 AroHoM -3,5-dihydroxybenzoic acid/3,4-dihydroxybenzoic acid 2 AroHoM -3,7-Dimethyluric acid 1 HMDB01982 AroHeP -4-Acetamidobutanoic acid isomer 2 2 Lipids -4-Acetamidobutanoic acid isomer 3 2 Lipids -4-Hydroxybenzoic acid 1 HMDB00500 AroHoM -4-Methylhippuric acid/3-Methylhippuric acid 1 AA-pep:AcyGly -5-Hydroxyindoleacetic acid 1 HMDB00763 AroHeP -5-Sulfosalicylic acid 1 HMDB11725 AroHoM -6-(2-hydroxyethoxy)-6-oxohexanoic acid 2 Organi -6-(carboxymethoxy)-hexanoic acid 2 Organi -9-Methylxanthine 2 HMDB59716 AroHeP -Acetaminophen glucuronide 1 HMDB10316 Carboh -Acetylphenylalanine 1 HMDB00512 AA-pep -alpha-N-Phenylacetyl-glutamine 1 HMDB06344 AA-pep -Aminosalicyluric acid 2 AA-pep:AcyGly -Asp-Leu/Ile isomer 1 2 AA-pep -Asp-Leu/Ile isomer 2 2 AA-pep -Aspartic acid 1 HMDB00191 AA-pep -Azelaic acid 1 HMDB00784 Organi -Benzoic acid isomer 2 AroHoM -Chenodeoxycholic acid isomer 2 Lipids:Steroi -Cinnamoylglycine 1 HMDB11621 AA-pep:AcyGly -Citric acid 1 HMDB00094 Organi -Dehydroepiandrosterone 3-glucuronide 1 HMDB10348 Lipids:Steroi -Dehydroepiandrosterone sulfate 1 HMDB01032 Lipids:Steroi -Deoxyhexose 1 HMDB00849 Carboh -Dimethylguanosine 2 HMDB04824 Nucleo -FMNH2 2 HMDB01142 AroHeP -Fumaric acid 1 HMDB00134 Lipids -Gentisic acid 1 HMDB00152 AroHoM -Glu-Val 2 HMDB59717 AA-pep -Gluconic acid and/or isomers 2 Carboh -Glucuronic acid and/or isomers 2 Carboh -Glyceric acid 1 HMDB00139 Carboh -Glycocholic acid isomer 2 2 Lipids:Steroi -Glycocholic acid isomer 3 2 Lipids:Steroi -Heptylmalonic acid 2 HMDB59719 Lipids -Hexanoylglycine 1 HMDB00701 AA-pep:AcyGly -Hippuric acid 1 HMDB00714 AA-pep:AcyGly -Hydroxybenzyl alcohol isomer 2 AroHeM -Hydroxyphenyllactic acid 1 HMDB00755 AroHoM -Hydroxysuberic acid isomer 1 2 Organi -Hydroxysuberic acid isomer 2 2 Organi -Isovalerylalanine isomer 2 AA-pep -Ketoleucine 1 HMDB00695 Lipids -Kynurenic acid 1 HMDB00715 AA-pep -Malic acid 1 HMDB00156 Organi -Methoxysalicylic acid isomer 2 AroHoM -Methyl (hydroxymethyl)pyrrolidine-carboxylate/Methyl (hydroxy)piperidine-carboxylate 2 AA-pep -Methylinosine 2 Nucleo -Mevalonic acid isomer 1 2 Organi -Monoethyl phthalate 2 HMDB02120 AroHoM:Xenobi -N-Acetyl-aspartic acid 1 HMDB00812 AA-pep -N-Acetylisoleucine 1 AA-pep -N-Acetylleucine 1 HMDB11756 AA-pep -N-Acetyltryptophan 1 HMDB13713 AA-pep -N-Acetyltryptophan isomer 3 2 AA-pep -N2-Acetylaminoadipic acid 2 AA-pep -N4-Acetylcytidine 1 HMDB05923 Nucleo -Nicotinuric acid isomer 2 AA-pep -Ortho-Hydroxyphenylacetic acid 1 HMDB00669 AroHoM -Oxoglutaric acid 2 HMDB00208 Organi -p-Anisic acid 1 HMDB01101 AroHoM -p-Hydroxyhippuric acid 2 HMDB13678 AA-pep:AcyGly -p-Hydroxymandelic acid 1 HMDB00822 AroHoM -p-Hydroxyphenylacetic acid 1 HMDB00020 AroHoM -Pantothenic acid 1 HMDB00210 AliAcy -Pentose 2 Carboh -Phe-Tyr-Asp (and isomers) 2 AA-pep -Porphobilinogen 1 HMDB00245 Organi -Pyridoxic acid isomer 1 2 AroHeM -Pyridylacetylglycine 2 HMDB59723 AA-pep:AcyGly:Xenobi -Pyrocatechol sulfate 2 HMDB59724 AroHoM -Pyroglutamic acid 1 HMDB00267 AliHeM -Pyrroledicarboxylic acid 2 AroHeM -Pyruvic acid 1 HMDB00243 Organi -Quinic acid 1 HMDB03072 AliHoM -Salicylic acid 1 HMDB01895 AroHoM:Xenobi -Sebacic acid 1 HMDB00792 Organi -Suberic acid 1 HMDB00893 Organi -Sulfosalicylic acid isomer 2 AroHoM -Taurine 1 HMDB00251 Organi -Testosterone glucuronide 2 HMDB03193 Lipids:Steroi -Tetrahydrohippuric acid 2 AA-pep:AcyGly -Threo-3-Phenylserine 1 HMDB02184 AA-pep -Threonic acid/Erythronic acid 2 Carboh -Tryptophan 1 HMDB00929 AA-pep -Valerylglycine isomer 1 2 AA-pep:AcyGly -Valerylglycine isomer 2 2 AA-pep:AcyGly -Xanthosine 1 HMDB00299 Nucleo diff -r da272496b32d -r fa173e12e185 tests/sacurineTest/dataMatrix.tsv --- a/tests/sacurineTest/dataMatrix.tsv Sat Jul 30 12:31:20 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,110 +0,0 @@ - HU_011 HU_014 HU_015 HU_017 HU_018 HU_019 HU_020 HU_021 HU_022 HU_023 HU_024 HU_025 HU_026 HU_027 HU_028 HU_029 HU_030 HU_031 HU_032 HU_033 HU_034 HU_035 HU_036 HU_037 HU_038 HU_039 HU_040 HU_041 HU_042 HU_043 HU_044 HU_045 HU_046 HU_047 HU_048 HU_049 HU_050 HU_051 HU_052 HU_053 HU_054 HU_055 HU_056 HU_057 HU_058 HU_060 HU_061 HU_062 HU_063 HU_064 HU_065 HU_066 HU_067 HU_068 HU_069 HU_070 HU_072 HU_073 HU_074 HU_075 HU_076 HU_077 HU_078 HU_079 HU_080 HU_081 HU_082 HU_083 HU_084 HU_085 HU_086 HU_087 HU_088 HU_089 HU_090 HU_091 HU_092 HU_093 HU_094 HU_095 HU_097 HU_098 HU_099 HU_100 HU_101 HU_102 HU_103 HU_105 HU_106 HU_107 HU_108 HU_109 HU_110 HU_112 HU_113 HU_114 HU_115 HU_116 HU_117 HU_118 HU_119 HU_120 HU_121 HU_122 HU_123 HU_124 HU_125 HU_126 HU_127 HU_129 HU_130 HU_131 HU_132 HU_133 HU_134 HU_135 HU_136 HU_137 HU_138 HU_139 HU_140 HU_142 HU_143 HU_144 HU_145 HU_146 HU_147 HU_148 HU_149 HU_150 HU_152 HU_154 HU_155 HU_156 HU_157 HU_158 HU_159 HU_160 HU_162 HU_163 HU_164 HU_166 HU_167 HU_168 HU_169 HU_170 HU_171 HU_172 HU_173 HU_174 HU_175 HU_177 HU_179 HU_180 HU_181 HU_182 HU_183 HU_184 HU_185 HU_186 HU_187 HU_188 HU_189 HU_190 HU_191 HU_192 HU_193 HU_194 HU_195 HU_196 HU_197 HU_198 HU_199 HU_200 HU_201 HU_202 HU_203 HU_204 HU_205 HU_206 HU_207 HU_208 HU_209 -(2-methoxyethoxy)propanoic acid isomer 3.019766011 3.81433889 3.51969148 2.56218265 3.781921607 4.161073524 3.199174022 3.378109516 3.26452758 3.787490017 5.36371403 3.202345706 3.980345369 3.020293232 5.083462878 3.388718935 3.445549982 1.27650453 3.738547491 1.253594534 3.232847813 4.559559002 4.075948481 2.570748216 4.117811641 5.038208548 4.394350472 3.665845239 3.42296993 3.74546685 3.110957103 4.252742233 4.296284046 2.995377877 3.389971588 5.349114655 5.813374487 4.304743135 1.435768568 5.369591232 3.809431106 3.0110849 1.321147859 3.401176446 3.506978677 5.24237122 3.416889621 3.415584225 3.887678774 3.555974489 3.710985751 4.232236312 3.803661779 4.379572071 3.938310455 1.376325833 3.390271579 5.215817481 4.351838419 3.714724817 3.529736242 3.862848205 3.383427403 3.661146136 4.112188079 4.249731699 4.765467314 3.51532253 4.155850086 4.045784307 4.222815204 4.168351191 4.21782555 3.612098315 3.073157836 4.235420499 3.820636952 2.797679916 3.136688731 3.665614604 4.154569098 4.299336631 3.559309507 2.996742676 3.480758857 4.034741661 3.856739467 2.852684744 3.651373844 3.759574346 3.95537384 2.849099312 3.398179811 3.984515153 3.597414226 3.290898684 4.179746804 4.943696911 1.555387577 3.60408986 1.301552667 3.640714337 3.9838544 3.827632696 4.969533288 3.504223072 2.927962237 4.011233932 3.846480069 3.945182011 3.444671991 3.617341684 4.433665852 3.758001601 3.117921102 3.604887175 3.827127682 1.270341972 4.661967452 3.058563173 4.718036674 3.77969937 4.41111843 3.735829951 3.867366105 3.377810236 4.174630078 4.051745447 4.354188592 3.522532268 3.278058138 3.375142493 4.201257373 3.531025311 4.104608416 3.308431289 3.645655442 5.077657223 1.307713092 4.169713633 3.588749002 3.785980907 3.237049946 4.089354447 3.881406873 3.732585337 4.054073292 4.137363308 4.493012079 4.930648019 3.399303204 3.372649157 3.808510752 3.912572116 4.87526109 3.423336878 4.817034951 3.574103433 3.392706279 3.640266302 3.918027353 2.984720403 4.912949546 3.391126097 3.496992454 4.454290676 3.679442656 4.082141098 3.901748493 4.459292151 3.658028576 3.61865837 1.347192548 3.156817506 4.088827883 3.68482537 3.739437875 3.62621039 3.861325975 1.321648909 4.186987285 3.748127215 4.208859398 -(gamma)Glu-Leu/Ile 3.888479324 4.277148905 4.195649235 4.323759965 4.629328558 4.412266289 4.175236737 4.635271487 3.847144646 3.871586241 4.417740636 4.328564559 4.02953783 4.152376569 4.292682632 4.531347748 4.453076004 4.6291358 4.113221891 4.150947299 4.124072576 3.901047415 4.024811926 4.181515516 4.181368916 3.876389846 4.704956128 4.21159738 4.336920642 4.38187405 3.899552672 4.061643136 4.379398702 3.828154643 4.197557784 4.015019635 4.401325613 3.802961064 4.191430823 4.033966081 4.629557057 4.036365226 4.074358075 4.298537585 4.137887914 4.081451184 4.144428558 4.474804847 4.241676991 4.079688597 4.45979395 4.312246611 4.350598142 4.237664342 4.527419561 4.124084771 4.514244811 4.64306131 4.271454952 4.36397192 4.576486505 4.237029245 4.513324715 4.270510804 4.421063705 4.458245195 4.627969047 4.509811626 4.056176501 4.422448169 4.366316747 4.490622041 4.159146755 4.536378752 4.383857835 4.510287241 4.167334552 4.174861594 4.601433234 4.567295355 4.112488727 4.449374592 4.330871255 4.472058257 4.195670651 2.547586072 4.22097707 4.163925573 4.241035139 4.473772748 4.686731124 4.432171235 4.16038834 4.451110819 4.494920147 4.634499027 4.219155766 4.107579555 4.445377608 4.349982397 4.075422576 4.31829832 4.382325565 4.41358207 4.4568619 4.366357751 4.656853062 4.497583009 4.520452157 4.45554842 4.126441435 4.044901635 4.288916503 4.515312542 4.23005449 4.376616455 4.177676375 4.371806218 4.386378049 4.554152454 4.403703398 4.330703662 4.406347983 4.486475242 4.131251075 4.651977512 4.402084046 4.361771196 4.152777225 3.943570151 4.297440518 4.279994571 4.097546435 4.610586253 4.260938685 4.308325701 4.193526735 4.352079905 4.140745724 4.571828123 4.304399418 4.207251762 4.289434556 4.472756151 4.184599722 4.269607998 4.542199089 4.28525399 4.372047511 4.271733348 4.709122005 4.570667623 4.645108019 4.023056063 4.285770646 4.244340956 4.097054014 4.329710306 4.048329564 4.300926436 4.394476465 4.229841587 4.640003432 4.510502463 4.49765051 4.676359915 4.311101927 4.346944282 4.390929252 4.369701086 4.400757756 4.264071507 4.424354235 4.346125608 4.716491956 4.439047008 4.522890301 4.464620988 4.535947877 4.340933235 4.279162069 4.523763202 4.675880567 -1-Methyluric acid 3.869005757 3.837704025 4.102253758 4.53851996 4.178828862 4.516804994 4.180262737 4.036363075 4.29539342 4.39843134 4.529621208 4.110273903 3.739690888 3.783864332 4.126845744 4.512252909 4.310715632 3.876092627 4.5382435 4.400064971 4.405030617 4.576459192 4.607787677 4.199167663 3.811003723 4.553639696 4.086069055 3.982201933 4.061318954 3.884658556 4.388323909 4.433052936 4.303166583 3.850169946 3.663065812 3.928415194 4.442538201 3.723141617 4.320960083 3.868372811 4.278357531 3.931399948 4.394283723 4.191055566 4.015202218 4.451980882 4.013951422 3.746775861 3.947264897 4.424307688 4.440758471 4.080269187 4.026487851 4.448598045 4.50241562 4.185972984 4.347490309 4.307373715 3.930847424 4.449523817 4.735564676 4.355485393 4.44730007 4.261056169 3.984921096 3.695941443 4.262191156 4.385303993 4.438472061 4.331046708 4.823313661 4.465264163 4.084509398 4.554347486 4.26722868 4.20965944 4.165127819 4.77198565 4.206803554 4.438913725 4.373420662 4.496138427 3.856337995 4.538461252 3.73115281 4.271259447 4.233785487 4.243157325 4.617232016 4.709315012 3.453508227 4.049015989 3.840057964 4.612430619 3.766373797 4.591914026 4.199031236 4.308091252 4.224613455 4.807463081 4.014286513 3.280255087 4.029210425 4.479174189 4.241599707 4.515289394 4.471915472 4.570944429 4.251272306 4.596509423 4.2977884 4.424861011 4.301318819 4.313461316 4.371944102 4.288667814 4.446679482 3.932538017 4.407016342 4.369669037 4.28004355 3.297853384 4.398635009 4.583136658 4.380968695 4.36390834 4.434536613 4.432712941 4.560693661 4.759913511 4.219084518 4.361073776 4.503982338 3.784593694 4.477545231 3.850359954 4.68348388 2.662181085 4.718988601 4.102906315 4.392549368 4.423742606 4.582072605 3.630752653 4.859354755 4.355740885 4.900985415 4.567816307 4.898479707 4.454348708 3.839674974 4.257669308 3.794147563 4.326475355 4.348360167 4.432015659 4.529324069 3.913853716 3.777678946 4.78389024 3.97543424 4.031952376 3.813277842 3.414198616 4.164712015 4.079598029 3.238936288 4.258033235 4.678921556 4.183286887 3.323589951 4.328859696 3.742993009 4.672722618 3.97039066 3.789260832 3.847149987 4.654270418 4.235271882 4.617247195 4.475160306 4.360622075 4.190382227 -1-Methylxanthine 3.717258956 3.776851289 4.291665208 4.432216078 4.117359884 4.562051669 4.253087207 3.937694218 4.07128411 4.469453919 4.49764343 4.125096956 4.158616259 3.747657308 4.110164142 4.501070536 4.194719856 3.827925381 4.597539049 4.457819085 4.380920344 4.61981642 4.676615044 4.196067515 3.974259027 4.559835 4.062946123 3.839137596 3.912728389 3.738233471 4.383899236 4.408831223 4.246963978 3.807884374 3.340923823 4.024747325 4.45071532 3.675607889 4.280048842 3.973393044 4.353071085 4.017880056 4.467425724 4.108250444 3.98494054 4.377914817 3.738491158 3.565305684 3.865676726 4.309873284 4.472338053 3.848630923 4.045115345 4.328511452 4.500614773 4.155400977 4.39624587 4.321422633 3.992728016 4.470462089 4.737869502 4.392065917 4.546971152 4.050148879 3.788451056 3.211686468 4.175976015 4.256400205 4.488599419 4.336682808 4.823789899 4.494926636 3.847901256 4.458712813 4.236256907 4.153200985 4.231200685 4.811483812 4.063299933 4.472696463 4.328163572 4.513468938 3.772097818 4.538945508 3.30840287 4.226454037 4.156192857 4.287751671 4.583349551 4.722035141 4.316924553 4.085991725 3.959883467 4.549628588 3.542714311 4.540416704 4.167810843 4.381165428 4.223181752 4.822021587 4.32130313 2.694186083 3.929434012 4.402786086 4.231094166 4.364250731 4.383958629 4.645389513 4.155038069 4.586560661 4.376099254 4.513208105 4.245774401 4.272030227 4.365149093 4.179011675 4.399339843 3.856714699 4.268492041 4.332470507 4.00564268 2.817325291 4.413911031 4.536731659 4.205212138 4.452975667 4.618490572 4.429968084 4.573270407 4.889518527 4.050952184 4.352439712 4.65087298 3.468679301 4.488476532 3.89014596 4.7135781 3.225433772 4.772797873 4.110744482 4.337320441 4.445975513 4.714429798 3.544884608 5.092044037 4.367010672 4.975799887 4.431701776 4.937211032 4.349899864 3.667337583 4.056684453 3.609138436 4.423802223 4.401733884 4.508995674 4.500112742 3.967633245 3.859919235 4.729830725 3.911008167 3.977956628 3.741390882 3.137538537 4.309154588 4.06180723 3.418850577 4.196678738 4.672770748 4.15730105 2.749731915 4.24945651 3.592576776 4.717844658 3.906095974 3.594897645 3.847913791 4.693313202 4.1945088 4.612080805 4.459744366 4.357491415 4.209774566 -1,3-Dimethyluric acid 3.535461262 3.932581047 3.955376494 4.228491474 4.005544905 4.320581555 4.013865361 3.666724547 4.570381584 4.686482839 4.442089338 4.00906691 3.198911937 3.702778441 4.059331521 4.719267494 4.35239842 3.638961641 4.340513379 4.415213618 4.143482382 4.554092216 4.841897653 4.018662697 4.11013597 4.435338893 4.173841745 3.500046825 3.910175218 3.776445747 4.211320787 4.677791062 4.456304565 3.842990684 3.596449511 3.90278158 4.391664312 3.32944846 4.104350152 4.13774184 4.291891051 3.966725852 4.331607272 4.400939733 4.138128682 4.544795231 4.077609223 3.489006397 4.111269243 4.30790584 4.403463536 4.154601205 3.966873309 4.462060144 4.623939426 4.283646108 4.435652259 4.28711223 3.946339587 4.415669201 4.712400966 4.281408837 4.58368653 4.168365877 3.575031244 3.551973507 4.444643961 4.646473161 4.293853359 4.397658414 5.002172217 4.606453577 3.981214721 4.662710784 4.300286665 4.198236941 4.07769813 4.655290259 4.465476468 4.394372232 4.285404344 4.411250372 3.798698983 4.61969759 3.436564807 4.335265933 4.093751714 4.204482484 4.90038848 4.775732932 3.140600055 3.78182915 3.756559161 4.847256417 3.409133437 4.651272055 4.324683148 4.42535901 4.155374668 4.854366731 4.408416748 2.419214922 3.729881565 4.669381278 4.165641976 4.523536945 4.630965109 4.737408273 4.320295901 4.798007619 4.307316974 4.41918487 4.436520855 4.403887335 4.468039756 4.243672761 4.286572538 3.950548159 4.514956853 4.667219589 4.140606955 2.431676864 4.390701057 4.593296925 4.392804128 4.440356787 4.695108976 4.370928699 4.833067512 4.666683032 4.162739499 4.64392046 4.322519677 3.430301948 4.487336536 3.875425888 4.910834327 0.599641675 4.760466421 4.162707184 3.569821505 4.540350713 4.494474707 3.536814157 4.771297038 4.38313722 4.745349743 4.604235215 4.873802198 4.630135007 3.868843776 4.514266695 3.404195294 4.334259162 4.292046144 4.30287387 4.397143544 3.753656396 4.498580403 4.77115931 3.530034835 3.71304327 4.246996283 2.77016062 4.070320494 4.079316381 3.567098397 4.536291909 4.61043751 4.338026754 2.486308067 4.324914649 3.484586723 4.790234734 3.675000339 3.729555376 3.809869829 4.753736238 4.379127281 4.815899485 4.451929569 4.229554203 4.146196553 -1,7-Dimethyluric acid 3.325198822 4.025125167 3.972904281 4.109927073 4.024092147 4.32685618 4.197503911 3.997385046 4.459222667 4.636227778 4.420607029 3.945387493 4.25456669 4.131751075 4.048240614 4.427084584 4.146700265 3.377914646 4.459927064 4.349967505 4.087973085 4.483969656 4.495590599 3.818919353 4.302240019 4.394897151 4.298906704 3.703873611 3.913014438 3.937758149 4.355411274 4.6474585 4.389388243 3.832382894 3.817644551 4.035339385 4.328021888 3.671127042 4.349959467 4.169638997 4.219619346 4.322466695 4.34171365 4.187333936 4.268704692 4.297634468 4.201335591 3.804794141 4.134833036 4.341790701 4.376674196 4.125612259 3.87228714 4.297557604 4.312266601 4.299669257 4.408604532 4.000500035 4.154798527 4.311867797 4.565385637 4.305788765 4.530812445 4.22891051 3.815321914 3.4441312 4.187325612 4.483070413 4.503241588 4.284143905 4.766331272 4.520393709 3.791837124 4.487740885 4.343909557 4.089572119 3.821966923 4.65797315 4.474110959 4.43532289 4.16504335 4.476002097 3.879963175 4.413856388 3.345885663 4.371999698 4.082776003 4.145991373 4.564423725 4.423733307 3.503519373 3.865595371 4.124190694 4.685241686 3.444237446 4.523257363 4.39260327 4.607290219 4.353793102 4.761828968 4.518176923 2.163307758 4.163861868 4.566116389 3.959585588 4.049110456 4.521903613 4.50678045 4.355648415 4.701394212 4.290950695 4.277043087 4.538649434 4.334818188 4.271792797 4.014470895 4.556842564 3.967742871 4.368406512 4.564251065 3.985579648 2.759871231 4.409372504 4.379120848 4.159415835 4.331086214 4.242505447 4.313252017 4.651901973 4.785003062 3.925523446 4.469381782 4.433972994 3.4169402 4.501501586 4.028060275 4.836630262 3.244070182 4.577253288 4.181600124 4.547534408 2.839126384 4.711853027 4.009473759 4.819487895 4.305366823 4.747031087 4.205072593 4.940625952 4.539526502 3.984691731 4.381926955 3.507204213 4.360509083 4.55150832 4.404508772 4.486945743 3.727156246 4.019582594 4.775668757 3.777262289 4.114762699 4.159060888 2.638533639 4.284002092 3.977698 3.766492496 4.286871561 4.593320506 4.239927223 2.426748206 4.007362269 3.460572841 4.492864092 3.751305227 3.694703177 3.905566729 4.494405047 4.17254668 4.442710028 4.520598632 4.43895914 4.099095764 -2-acetamido-4-methylphenyl acetate 4.204754369 5.181858021 3.885679615 4.237914873 1.852994393 4.08068096 4.378655209 3.954104505 4.257704386 3.481900872 4.359334581 4.190780444 4.207212329 4.006990646 4.122870209 3.826902064 4.528368527 4.809730336 5.01538777 4.204697176 3.943419885 4.592455086 4.233076886 2.087977253 3.918253783 3.974957753 3.914812238 4.552178208 4.451459789 4.118236855 4.407493061 4.07387897 4.097586584 4.122564648 4.553495461 3.69674312 4.255931238 4.390154919 4.905184651 3.872156968 4.591283189 4.03586327 4.077002761 4.301386369 2.824425848 4.604272227 4.216319597 4.824775989 4.506770536 4.371755917 4.545632539 4.142422527 3.559730096 4.657566867 4.19246623 4.192391794 4.109052293 3.924438511 4.298091994 4.251218748 4.387445001 4.484052916 4.191487148 4.484741195 4.579868448 3.846091491 4.421678763 4.625427013 4.828889033 4.440887624 4.631682911 4.441164886 4.80656985 3.965987708 4.264889918 4.032613215 4.161369494 4.396891812 4.470114514 3.558332433 3.602714558 4.65406568 4.247915974 4.21470253 3.679898834 4.366544159 4.567982037 4.601002532 4.643655961 2.938055512 2.792946955 4.281278726 4.218627503 4.498343261 3.917366256 4.535112143 4.430967663 4.427217216 4.666577449 4.553871987 4.782272613 4.491546517 4.00023114 4.526811455 4.776329561 4.274720394 4.64895875 4.541337995 4.479996057 4.357458209 3.901187851 3.947001729 4.498837309 4.707525953 4.253546768 4.08453658 4.472385643 4.132050014 4.468058862 3.823215741 4.759228316 4.365270368 4.616853468 4.131956326 4.271961803 3.9079323 3.913860007 3.428155613 4.175638229 2.440543936 4.686472331 4.29531576 4.999270325 4.148608798 4.813925156 4.382689301 4.647067155 4.677953419 4.445722319 4.364495384 3.91633816 4.883832838 4.456177905 4.253328093 4.38928714 3.674417107 4.284504145 4.098569234 4.901800428 4.808331987 4.267059913 4.458888371 3.433280461 4.463491852 4.644050109 4.390649702 4.255130645 4.329093273 4.236368734 3.274905606 5.211479804 4.17802318 4.38755781 3.8939541 3.541473621 4.181840474 3.587742575 3.014278632 4.358245904 4.560378948 4.266306028 4.617655223 4.677735713 4.652596669 4.007108847 3.87593389 3.856115346 4.336053419 3.690396943 4.956675526 5.439831006 4.581057371 2.740433904 -2-Aminoadipic acid 4.080203824 4.35924574 4.249110618 4.231404241 4.323679299 4.244484932 4.123676821 4.262412224 4.163466826 4.143000611 4.287074542 4.180458777 4.1594218 4.091647817 4.406471146 4.211600312 4.310607376 4.998189223 4.50111645 4.372088244 4.274448934 4.761239318 4.040922353 4.395299373 4.350773089 4.247528647 4.343348689 4.424388086 4.213386208 4.16223373 4.149022111 4.287490359 3.919010052 4.08476233 4.422012149 4.191709573 4.310697502 4.133889325 4.405931304 3.947185614 4.151500331 4.13567836 4.380458873 4.169295762 4.065228768 4.280539554 4.455652199 4.339999355 4.462118671 4.264785362 4.290890259 4.335997952 4.644885616 4.217126962 4.384343259 4.36058507 4.340773023 4.38335829 4.210965344 4.174439234 4.568349481 4.454956874 4.296990791 4.52671481 4.096754718 4.72245046 4.519578541 4.21091423 4.166382229 4.407948351 4.734350167 4.588259557 4.55547504 4.498365796 4.210377278 4.404159224 4.315613227 4.214565197 4.14803883 4.418738226 4.414545721 4.289342093 4.252080088 4.287176282 4.569559653 4.344858253 4.169117434 4.308331645 4.109202981 4.180070648 4.572879199 4.397143071 4.481817442 4.614158811 4.228295812 4.449162282 4.205797419 4.479857319 4.484869922 4.390072816 4.423985504 4.290078425 4.469676552 4.243668508 4.347302049 4.642942407 4.622160832 4.33527645 4.394745669 4.245996277 4.207045333 4.212462896 4.273611553 4.3315668 4.33624573 4.323785125 4.376502318 4.384982029 4.677595881 4.386377638 4.544411014 4.354096843 4.411129155 4.397893071 4.307591978 4.266146911 4.328884728 4.271774608 4.456988959 4.45762652 4.485017846 4.475255007 4.436700217 4.311810671 4.450521569 4.415196344 4.552559986 4.38616773 4.37475152 4.272854147 4.418854401 4.211057275 4.227996157 4.320237325 4.289287063 4.378445365 4.586721642 4.600102101 4.7176115 4.287556192 4.415612524 4.564363922 4.169629332 4.365700355 4.506519884 4.279765628 4.175661147 4.176404023 4.488150773 4.225008322 4.947737368 4.622446845 4.46916043 4.834765326 4.316873597 4.46109412 4.250900805 4.31868279 4.687598237 4.557094514 4.198296767 4.164133654 4.28794234 4.20965854 4.313946634 4.259804328 4.398241568 4.237182176 4.44449416 4.566543054 4.454333566 4.477071372 4.43878969 -2-Hydroxybenzyl alcohol 4.560048648 3.158211998 4.290525486 3.644975587 4.095923132 4.428005291 3.88499543 2.29778171 4.704974715 3.658760562 3.656477698 4.168804205 3.711944592 3.904652936 4.111157534 4.279858699 3.923353919 4.311867641 4.028314927 4.557703567 4.287144157 4.069471989 4.893828836 4.013607577 3.507905893 4.333678863 3.89459861 4.02412563 4.020083362 4.034488459 4.242125384 3.563240594 3.996013737 3.921309113 4.139503394 3.944281095 4.46156869 3.978545611 4.672541048 3.926295988 4.203867112 3.828954417 4.089618139 4.396806624 3.067822773 4.229983809 4.155646675 3.400932219 4.433665419 2.634994356 4.240799527 4.072921786 4.139679903 4.350358684 3.7626697 4.665998376 4.372318256 3.917742285 4.075061875 4.383152906 4.413278189 4.609186357 4.378055554 4.088685263 4.549663466 4.192065438 4.68436394 4.557940768 4.390917367 4.037437456 4.850394393 4.353939636 4.547985133 4.370049098 4.564564956 4.596620322 4.520063507 4.625226353 3.757839127 4.288969955 4.329637216 4.338164487 4.178126136 4.406185041 3.007329748 4.060415841 4.529066532 4.525370963 4.599014588 4.765397486 2.824725457 4.213619898 3.565303799 4.29505462 4.209089394 3.935998869 3.681101751 4.418612724 4.285210851 4.50630078 4.301597631 4.450625575 3.191602378 4.436999415 4.035582593 4.80850997 4.508459046 4.369458293 4.004500442 4.716731628 4.381859325 4.614910359 4.637106597 4.060114275 4.450228765 4.272617759 3.640454361 3.378201177 4.198882214 1.977465551 4.295226139 4.295171134 4.353293385 4.616337784 4.372491233 4.016837996 4.225155776 4.411995661 4.332202094 4.861532898 4.314233983 4.601705143 4.486330554 4.567821018 4.575673556 3.910397416 3.852770568 4.149195035 5.344458036 4.445461616 4.42462981 4.132994954 4.565942657 3.274135467 4.654402543 4.175516272 4.626791699 4.509199498 4.939665842 4.44981347 3.824309322 4.168505625 3.963852297 4.419850134 4.371012521 4.272009562 4.698059237 4.344210176 3.765686265 4.827299705 3.676429585 3.417514191 4.122657655 4.124856321 2.875089837 4.138392274 3.447675466 4.447590759 3.462105504 4.313842945 3.982114746 4.104399648 3.359908159 4.626051268 3.870093037 4.129591957 3.532087016 4.544045928 4.147465065 3.991142461 4.189870376 3.766040725 4.201575095 -2-Isopropylmalic acid 3.466915892 3.942746313 3.539600259 3.152084457 4.490115602 4.156566875 3.919985176 3.824098897 4.177213837 3.3844456 4.059153929 4.361120067 3.206617961 3.889866941 3.011189135 4.859806742 4.118075697 4.999192435 3.249595203 3.634741156 5.096587998 4.44855343 4.13923224 2.581143091 4.430137007 3.768505152 4.696166424 3.164801249 3.527828973 3.813924179 4.000036595 3.238868105 4.408431097 3.93479592 3.084878897 3.498853423 4.87973726 2.780197782 3.788743441 3.336824826 3.84435935 2.818999629 4.189967716 4.412636601 4.070540911 4.801183226 4.233796978 4.653738517 4.366911703 4.183739882 4.997714383 3.615954044 3.401716018 3.526549117 4.119038383 4.500387313 4.062024419 4.162840206 3.44622448 3.785973037 3.860028815 3.71449037 4.905836242 3.915342732 3.034086017 4.548200751 4.560199161 4.606279963 3.630274451 4.231277529 3.927293653 3.259768911 4.18460959 3.979968727 3.863120475 5.139586321 3.866847323 4.36501917 4.701745545 3.837659751 3.175484712 4.544247852 4.018089048 3.419662492 3.715483311 4.740375577 4.35244614 3.459696158 4.588552904 4.076238082 4.31827308 3.658062486 3.676050686 4.220905856 3.637527974 3.962733601 3.803317696 3.43834458 5.066575808 3.25812093 3.154525105 3.397809604 3.69446916 4.525503852 3.423843078 4.029514344 3.896920721 4.683480877 4.33900512 4.629673397 4.301504835 4.576005403 4.64053805 3.472172061 3.43463972 3.803074053 3.792908564 3.954036122 4.032096686 4.375847256 3.274796374 3.974972098 4.45191124 4.261829829 4.343466789 4.047214784 5.153651205 4.80632967 3.671289738 3.769872345 3.585447838 4.111962221 3.975529214 3.69600546 3.685840625 4.722091697 4.282435724 4.013156313 3.339737546 3.882687099 3.499164095 3.856764327 3.646046863 4.494961273 4.194740728 4.40772563 5.000085357 3.841394258 5.19536541 3.909236303 4.674248223 4.091861895 3.047766966 3.619307572 4.238540028 3.858539397 4.206177447 3.334717577 4.020591252 4.17037437 3.36012684 4.336168386 3.979004426 3.950026694 4.216565961 4.00814167 3.923565461 4.02819114 4.583162258 3.918460666 4.188141737 3.934739415 3.542028654 3.858110904 3.845868791 3.712030185 3.776361813 3.943491628 4.360785384 4.495457192 4.320291731 4.894338254 4.470101336 -2-Methylhippuric acid 4.297716111 3.833793453 4.199261935 3.865259684 4.27122307 3.831930196 3.818268219 4.116614977 4.010124405 3.714125936 4.115347599 3.961512201 3.957246738 3.708261546 3.938108327 3.585296042 4.670860491 4.433260463 4.398469758 4.391785113 4.553186135 4.256565483 4.264486294 4.151369453 3.447717355 3.934395944 4.507601862 3.95956944 3.933408609 3.980383757 3.502999183 4.939482589 4.044485714 3.892022065 3.951354604 3.983911984 3.947184099 4.63006946 3.884871408 3.998942554 4.347038864 4.182268298 3.948766443 4.184655164 4.212668004 4.309528857 3.816587234 4.0644408 4.165350452 4.481438304 4.042294659 4.147446761 4.426169445 4.257760914 4.021172232 4.003365512 4.948525362 4.544622146 3.602858497 3.889584867 3.983138009 4.501376333 3.869808826 4.545920554 4.123038392 4.34212305 4.530950101 4.43857144 3.919128791 3.940697976 4.64943189 5.095099802 4.36473686 4.249491077 4.149394266 4.186380076 4.055368016 4.011216201 4.084230559 4.346414823 4.281721483 4.614819872 4.338826511 4.29926333 3.743496813 4.241357813 4.078367914 3.861133558 4.121344973 4.562870544 4.348932673 3.624094604 4.087846928 4.537479368 3.863327986 4.071390937 3.77291017 4.174750099 4.424984845 3.871664187 4.500272657 4.48216485 4.330528929 4.083827957 4.412975616 4.328061791 4.142474086 4.364016103 4.164240994 4.104539509 3.322190336 4.635438162 3.93488456 4.535661851 3.761744189 3.959208715 4.908909163 3.782016898 3.885410808 3.736046989 4.20502311 4.272754895 4.175378203 5.175702408 4.054672629 3.750379595 4.084868478 4.447462572 4.334471742 4.421616074 4.178299866 4.044490362 4.489016612 3.679110535 4.226552038 5.067355568 4.046114506 4.906024903 4.132194578 5.105177869 4.296475729 4.411679055 4.716501819 5.562505717 5.231592691 5.00944987 5.183815021 4.744007384 5.131478717 4.720548082 5.092624352 4.332976025 4.043335601 3.954211363 4.407216374 3.962732214 4.738078193 4.620976423 4.458225654 4.738988167 4.026354025 3.79041055 4.74056905 4.569042269 3.864793714 3.795689112 3.79925269 4.269908611 4.121515177 4.335103647 4.174135543 4.726121343 4.171182786 4.172055679 4.107050591 4.126756833 4.344034805 4.17845154 3.898080214 4.146697033 4.800618192 4.303678123 4.160976713 -2,2-Dimethylglutaric acid 3.799720356 4.19234167 4.146923616 4.233270149 4.755177497 4.33359873 3.891446712 4.534533975 4.367026531 4.381289604 4.107586527 4.230240118 4.063755827 4.270807068 4.510079979 4.280862199 4.219704662 4.024367485 4.177300067 4.524498726 4.228861417 4.599861229 4.252800851 4.419432548 4.100124233 4.283157663 4.448106469 4.217831408 4.184473098 4.376709915 4.752424734 4.443911851 4.529302716 3.80252268 4.129401036 4.16205046 4.34989951 5.249317385 4.089484641 4.043603325 4.305852041 4.148035084 4.20502496 4.468851489 4.289426312 4.272295429 4.587612782 4.603389065 4.379275831 5.08040087 4.34428522 4.665401 4.198540731 4.102976532 4.466339156 4.270545578 4.281858526 4.022179788 4.131678302 3.927403769 4.51153176 4.371961455 4.213380167 4.465299268 3.8988482 4.468517398 4.300360552 4.266470795 3.947081116 4.253037724 5.082887866 4.366971536 4.544129266 4.631167063 4.27224641 4.145264013 3.983343246 4.186249864 4.451611443 4.439933671 3.812199127 4.246498838 4.4466049 4.316700326 4.781731494 4.376821127 4.287628897 4.129890271 4.271188722 4.606776999 4.298733971 4.119793246 4.006587626 4.695235857 4.483149864 4.546877353 4.452230082 4.249916841 4.466011216 4.452661293 4.560812329 4.357251794 4.424346499 4.595007499 4.175085391 4.433839992 4.3930925 4.166249065 4.431192967 4.376702929 4.135984845 4.116866539 4.120679858 4.623401333 4.343793021 4.12807302 4.387708946 4.429037785 4.624485081 4.709736476 4.964646527 4.157678102 4.125803218 4.241305881 4.777696635 4.550950215 4.59379683 4.096208317 4.519870211 3.969381268 4.038186601 4.322471701 4.487434402 4.309441177 4.213801811 4.349486548 4.273827232 4.38961721 4.581010651 4.342064859 4.307414087 4.178775018 3.891456053 4.379908667 4.073768443 4.371209543 4.856217675 4.010278329 4.171709828 4.292175377 4.325313847 4.562633718 4.467594947 4.00641086 4.308923107 4.257518931 4.214263417 3.977058879 4.112625113 4.575768793 4.450577739 4.152831435 4.200451496 4.84149328 4.53443006 4.695069251 4.23483713 4.288991234 4.447872376 4.412384279 4.155046879 4.368462184 4.208306346 4.235477288 4.477394796 4.590931183 4.086511012 4.515310656 4.508231393 4.458355493 4.242826455 4.49623813 4.72165729 -3-Hydroxybenzyl alcohol 3.502957774 4.37005344 3.990813876 4.151259694 4.373424905 1.446237099 4.161600951 4.175691412 4.333414623 3.604361103 4.065173022 4.006826358 1.461689692 4.13795343 4.602938611 4.222632361 4.319823555 4.316176185 4.269907832 4.534762218 4.153499163 4.10214145 4.401083783 3.934819522 2.028952173 4.321014602 4.115158824 4.265450073 4.577106624 4.142287421 4.149935257 3.538985431 4.370772628 4.268322134 4.5926159 3.885258881 4.102971952 4.406897858 4.364355743 3.634262194 4.219106648 3.822422953 4.260249769 4.317807956 4.145613567 4.401864966 4.049213519 4.526431094 4.50786395 4.195686667 4.067248022 4.410006161 4.247739127 4.303036753 2.173602806 4.014347205 4.218573826 3.537467365 4.599249281 4.175812371 4.351761446 4.231685955 4.424586839 4.287510139 3.975306937 4.692682014 4.179834473 4.503376733 3.311708012 4.578732737 4.385102357 4.314520963 4.125838357 4.479133531 4.46955627 4.003779176 4.112515583 4.506980766 3.979520648 4.274323163 3.889963267 4.054525089 4.115934645 4.367254214 4.285880176 2.88142351 4.096926546 4.380551338 4.48989385 3.909933371 4.13189412 4.430486308 4.301280432 3.924391049 2.827751579 4.638346155 4.788764056 4.422116492 4.674092109 4.489413152 4.724655219 4.405152483 1.895924882 4.356968124 4.340176265 4.145353144 4.22929387 4.690595594 4.298471423 4.366117064 4.07300047 3.691901485 4.285242728 4.164826432 3.896317933 4.226588036 4.125816075 4.095323167 4.462737269 4.182535188 4.142440097 4.307814228 4.709650498 4.198763236 3.326949452 4.329735042 4.701274919 4.276780082 4.09082314 4.505710513 4.350430521 4.53598643 4.144759609 4.513096348 4.685830842 4.206386157 4.401494989 4.737557199 4.92663871 4.621228875 4.353757039 4.586052291 3.79749106 4.034759555 4.34184398 4.471941024 4.679330072 4.027062558 4.633137723 4.692113349 4.299337881 4.068138114 4.387968577 4.155694173 4.085336615 4.216048591 4.265717193 4.055107708 4.251726374 4.865189209 2.161266079 1.812776667 4.326405273 4.210519323 4.2431862 4.126390858 4.40889654 4.288048599 4.540105436 4.39776926 3.506129745 4.189687624 4.381284025 4.042624639 4.474057517 5.070073987 4.331236991 4.128685412 4.50050995 4.198684423 4.630386117 4.654391839 4.738578802 -3-Hydroxyphenylacetic acid 4.672720846 4.4901268 4.416154519 3.960911838 4.247531995 4.164327383 4.551696241 3.97076971 4.509400273 3.901836572 4.310386326 3.890507196 4.473985754 4.722715169 4.041185417 4.331662639 4.149130556 4.071424564 4.229220456 4.453683631 4.310652705 4.711755245 3.856335932 3.722110443 4.741444318 4.276859446 3.744626121 4.298471885 4.453581851 4.39554904 3.993151227 4.090969053 4.500995276 4.238006463 4.649282925 4.616411023 4.004764048 4.419401321 4.61221155 4.215638883 4.414913091 4.085800961 4.027523791 4.225935655 3.468941823 4.749085556 4.39732342 4.212266341 3.83069882 4.499428321 3.951047407 4.437529897 4.048802092 4.653477606 4.42048527 4.854533429 4.023638585 3.496824975 3.529906571 4.409303207 4.433968287 4.264683959 3.619605722 4.094002922 4.420971526 3.685798825 4.092457963 4.10923496 4.329052515 4.580414324 4.788555795 4.169624788 4.654683585 3.779403617 4.3394696 4.186621499 4.165309238 4.869200767 4.183131957 4.505150559 3.798975978 3.806090181 4.208331966 4.369916721 3.254837697 4.402221248 3.231459827 3.686985756 4.27618879 4.095623329 4.709402452 4.593703683 4.49665137 3.950837023 4.208066831 4.559783577 4.09040745 3.41014983 4.535189439 3.941470789 4.25623356 4.236771749 4.399764525 4.789858584 4.46658037 4.471473651 4.046312906 4.849314122 4.464463747 3.704428233 3.636665064 4.139049953 4.244400408 4.601692747 4.554710299 4.621043515 3.86539871 4.069201653 4.567997614 4.347322629 3.838764508 4.856407463 4.723997078 3.511308344 4.656239923 4.010489198 4.681764087 4.280630633 4.463404841 3.461376927 3.924501661 4.444886098 4.924413258 4.525255575 4.272571037 4.319151407 4.291472452 4.180640668 4.813613901 3.856781561 4.480897809 4.720040059 4.186164847 3.947689136 4.352622862 4.296767545 4.998691411 4.246827981 4.478351356 4.68038648 4.23622685 4.218245034 3.815163083 3.913666177 4.404550329 4.361462218 4.030009795 4.022334821 4.518821575 4.019780386 4.346452205 4.442889478 4.484854993 3.686499085 4.304278698 4.417984212 4.340139275 3.656849559 4.28529015 4.697373086 4.361999557 4.071701227 4.282727521 4.224352263 4.433077975 4.020273428 4.185461334 3.948778016 4.101459239 3.968214317 4.527180261 4.883937474 4.903423427 -3-Indole carboxylic acid glucuronide 3.548979394 4.344955331 4.174502666 4.688053299 3.276676449 4.206904567 4.771924437 4.740428773 4.076126378 4.234849569 4.315856984 4.42137969 4.17965253 4.544166547 3.636839072 4.204447492 4.394264893 4.24335178 4.741652638 2.907372616 4.236049199 4.465815064 4.196500055 4.347369598 4.185065277 3.716964358 4.249850905 4.330259728 4.356803051 4.221954347 4.051334933 4.10951734 3.872225597 4.217915728 2.948928545 4.414903926 4.237104511 4.140369855 3.90399322 3.927478574 4.198768443 4.248876378 3.892735753 4.137070809 4.006318039 2.924668139 4.402515116 3.782733464 2.82947231 4.393197826 4.076544064 3.674636766 4.275261027 3.327424035 4.853757457 4.100832155 3.477201085 4.44959175 4.408133437 4.36592118 4.324796729 2.545024709 4.30570518 4.335971694 4.321949661 4.578466484 4.090408012 4.440428732 4.17607172 4.292501129 3.129553715 4.050977157 4.26856917 4.457114802 4.216856465 3.554486681 3.863587919 4.255577882 4.423725882 4.428418909 3.821875999 4.11367142 4.337553787 3.119405434 4.260702366 3.312039595 4.109719672 4.797506086 4.321943121 4.233675401 4.153268517 4.329446034 4.435889021 3.600232558 3.669269569 4.335654212 4.265966454 4.246827355 4.461573544 4.296277145 3.065586259 4.408140368 4.44649887 4.039571264 4.280040744 4.291259853 4.376228963 4.364924896 4.282753228 4.554501375 3.939403376 4.181652502 4.203271713 4.430622815 4.305206562 3.939873589 3.874323344 4.251637365 4.053833577 4.316671786 4.615966181 4.345570355 4.310854757 4.220822475 4.119071482 4.32486217 4.320312515 4.075631684 2.865296862 4.037026916 4.29517541 4.351658917 4.145150049 4.652210697 4.184330762 4.245888144 4.579376613 4.409887182 4.194192022 4.130063877 4.465816561 4.274176642 4.210028089 4.329325588 4.028962576 3.93600548 4.332990246 3.764249607 4.505433955 4.090088423 4.242462819 4.304032965 4.283208372 3.9012552 4.620580231 4.399790714 4.347395352 4.155054377 4.333239455 4.225075639 4.800076302 4.386136963 4.371775466 4.246973219 4.384927964 4.10825041 4.071014009 4.686165579 4.597570003 2.683604211 4.469529051 4.086926142 4.195227868 4.206733025 4.328314358 4.350808963 4.254593625 3.922181571 4.27161118 3.574158953 4.329430429 4.369302543 4.286557033 -3-Methyl-2-oxovaleric acid 3.956109582 4.062869743 4.420564858 4.146151946 4.351114234 4.341493999 4.25114372 4.696322137 3.83399325 4.139277624 4.217707219 4.654425551 3.926207795 3.910270523 4.428326978 4.341312422 4.328824046 4.663658646 4.241869629 4.215471125 4.15762763 4.350581938 4.052565093 4.338432606 2.164714777 4.067598819 3.891002615 3.895416207 4.091738469 4.320906852 3.565483575 4.281548234 4.472513403 3.722208464 3.834262143 3.943208528 4.392378403 4.563657906 4.376786133 4.301294709 4.175999548 3.506407981 3.968028443 4.373155374 4.283629864 4.200790126 4.092219364 4.133175373 3.920090012 3.649362953 4.518742785 4.017656111 4.362624333 4.278503991 4.343710436 4.576152994 4.087294682 4.607182584 4.539837962 4.381309975 4.615523116 4.095589017 4.608870554 3.88530618 4.410913899 4.37165786 4.449444491 4.321594347 3.315632 4.403590821 4.565594124 4.413600788 4.41941824 4.591421008 4.452729512 4.541426359 4.076411711 4.567071891 4.388988213 4.5506408 4.22775919 4.320009706 4.469884215 4.425905864 3.955203774 4.357524813 4.103526401 4.339566101 3.96599517 3.820411615 3.944625483 4.248451963 3.874312711 4.620726366 4.72559325 4.635963845 4.123508426 4.573368141 4.652007981 4.20681848 4.376135531 4.144775043 4.316029591 4.323048824 4.442121374 4.067993461 4.203714012 4.178974156 4.466630084 4.563818778 3.92902137 4.195917503 4.222037205 4.584675698 4.617336426 4.494100027 3.950509653 4.410928213 4.158973281 4.616802951 4.417535769 4.415141496 4.470069762 4.602413831 4.190076692 4.536826659 4.121456995 4.53806738 3.972929806 4.018768682 4.168477982 4.521909181 3.547025587 4.036158025 4.18736304 3.939023119 3.753266461 4.446536253 4.5092509 4.705890938 4.278187216 4.355888393 2.909561091 4.404364282 4.145713835 4.245693071 4.67542521 4.192429739 3.968655734 4.306019467 4.588296597 4.186277331 4.503354565 4.323767975 4.0719231 4.179038778 4.0778433 4.583135788 3.697087637 3.992550542 4.113428677 4.216892818 4.794812965 4.435993054 3.902553618 4.174137338 4.173702368 4.314891818 4.086786698 4.427232603 4.366568212 4.117092893 4.421819612 4.136736129 4.276374753 4.345454483 4.114463473 4.253379305 4.321193012 4.488845993 3.947477862 4.460427565 4.342697186 -3-Methylcrotonylglycine 4.204464698 4.055143765 4.14809497 4.193129846 4.225719751 4.127074465 4.103336743 4.225448498 3.904234939 3.94232418 4.423787376 4.278320668 4.194748157 4.044521946 4.411209619 4.038121416 4.348551513 4.52912785 4.839488626 4.493140379 4.211723992 4.684327087 4.179692695 4.127424334 4.178495202 3.842876175 4.321372488 4.052981495 4.183403917 3.941508017 4.168870802 4.361500973 4.143430227 4.104063703 4.381286083 3.863367336 4.040132521 4.274003917 4.21381908 3.663488215 4.423888139 4.213950632 4.119900155 3.898918034 3.839954042 4.287789646 4.294271376 4.263095071 4.401838015 4.476488912 4.251172472 4.282048334 4.313249647 4.395180342 4.398671503 3.614752007 4.333134396 4.671442832 4.230918214 4.340691032 4.352519256 4.509243031 4.187300943 4.668849096 4.602181912 4.679271076 4.438960639 4.416745773 4.011701566 4.311648933 4.50932991 4.637426435 4.506270054 4.616910199 4.38600183 4.286931711 4.332916475 3.961139013 4.274801885 4.388284355 3.958098748 4.223533257 4.317207309 4.360337818 4.342839115 3.587617671 3.956047156 4.368429427 4.410493134 4.335836363 4.462518926 4.189731075 4.050093076 4.697175687 4.540230053 4.538955599 4.025882478 3.833821604 4.477488307 4.405061036 4.242007917 4.453576906 4.630525793 4.245935097 4.548353382 4.337492584 4.450603502 4.562491769 4.14267008 4.170732329 3.630183439 3.927080303 4.349143586 4.744933513 4.23557111 4.331268243 4.077593319 4.289207244 4.563351495 4.532282648 4.290656919 4.523253117 4.485981365 4.582982979 4.339964701 4.194069813 4.351277135 3.995833082 4.3673905 4.07356114 4.630468813 4.285108136 4.232087089 4.340869491 4.595634314 4.435185876 4.233268893 4.305539467 3.926284575 4.205904918 4.302032238 4.713304 4.290332985 4.578524487 4.858087851 4.61166802 4.35750003 4.402636497 4.706946409 4.344601186 4.498795814 4.571215149 4.373280462 4.268513962 4.482838737 4.652116957 4.481216263 4.347919334 4.651231493 4.562998891 4.508041429 4.177179275 4.437261725 4.504838923 4.357207295 4.414256032 4.282859073 3.848887826 4.569927252 4.680841851 4.578390642 4.052933847 4.531072423 4.533602767 4.296428325 3.821542684 4.710922299 4.04738229 4.121745201 4.178401605 4.774725121 4.632197058 4.485803556 -3,3-Dimethylglutaric acid 4.223994451 4.486961239 4.137063024 4.200239029 4.569052298 4.195226443 3.928428448 4.398111469 4.477726771 4.231028753 4.259191383 4.236527395 3.842022029 4.236760998 4.272755245 4.446509024 4.331235778 4.253683368 4.380888669 4.353332721 4.197688317 4.619576804 4.364526206 4.209663683 4.1881105 4.28967549 4.405320266 4.02018626 4.289619949 4.315973811 3.964389276 4.275385951 4.23823965 4.027437667 4.292310287 4.409746291 4.276160396 4.16977214 4.461294622 3.975853312 4.136691736 4.224158977 4.334757042 4.066569871 4.461451105 4.31623956 4.476118383 4.691952301 4.533628857 4.243975651 4.236787131 4.271200094 4.262009925 4.298576999 4.403414494 4.40237992 4.204862948 4.138665903 4.302679662 3.759237685 4.636537894 4.082255129 4.125460013 4.363751157 3.744447735 4.542968521 4.241157101 4.060841489 4.382820095 4.067492368 4.853112015 4.334695646 4.476312501 4.345076441 4.338817999 4.061684464 3.915114466 4.388279428 4.363470921 4.461400368 3.861509986 4.052339476 4.298716985 4.303473469 4.675768044 4.84397278 4.104708782 4.469723762 4.015182158 4.538760259 4.357647849 4.416183213 4.2606853 4.691393272 4.305784173 4.655477444 4.499526101 4.310810023 4.420564856 4.425133175 4.815105141 4.250256074 4.411911837 4.516089423 4.003569545 4.289097055 4.391915882 4.132356636 4.378888039 4.364889082 4.042546902 4.154819149 4.561032161 4.536066844 4.363186132 4.377852902 4.244712626 4.138050861 4.700666879 4.901810052 4.924416725 4.127692373 4.336790786 4.468874966 4.293339008 4.685017562 4.539658775 4.148376253 4.542924615 4.189946528 4.151688511 4.373758567 4.494191322 4.792693157 4.134575648 4.424163133 4.310917664 4.492178757 4.639322891 4.210931845 4.036359523 4.484102337 4.043609793 4.220532643 4.389779903 4.445841944 4.70654342 4.105193859 4.516347829 4.366061344 4.280233154 4.354147804 4.210143393 3.977506199 4.420911615 4.376419877 4.037961321 4.036758099 4.078368455 4.424304802 4.356009986 4.284951494 4.326973477 4.667656079 4.638851669 4.793321348 4.716987183 4.337003095 4.187603841 4.649158324 4.160762644 4.190743391 4.030722751 3.957914084 4.409050177 4.604899241 4.095623617 4.524058077 4.281717053 4.601315139 4.501784065 4.577002318 4.679023519 -3,4-Dihydroxybenzeneacetic acid 3.400453527 4.366694586 3.965742094 4.121298479 4.373746741 2.320550279 4.155087233 4.166003141 4.288844874 3.527081163 4.087601772 3.83941092 1.4428604 4.07828042 4.614126918 4.352865062 4.362276741 4.292730992 4.355644021 4.535898446 4.171274894 4.092492957 4.406894362 3.902789058 2.887021931 4.300850021 4.166401275 4.271747779 4.467376172 4.136900025 4.0939363 3.6478244 4.351900033 4.267288241 4.618268347 3.94343261 4.111790335 4.389125526 4.323078207 3.812178008 4.260296134 3.793783955 4.266652023 4.25075863 4.165339479 4.399128428 4.051848535 4.565938736 4.541826911 4.147504426 4.076819249 4.420949361 4.26206994 4.316080317 1.630670608 4.047552918 4.257935115 3.680710833 4.588435235 4.218595892 4.269395076 4.288908631 4.469354529 4.312870354 3.921149689 4.753437615 4.101728659 4.509294615 3.793871231 4.521745027 4.451931818 4.28627721 4.140160047 4.515708686 4.517028663 3.980845917 4.114089642 4.495974651 4.001853979 4.261429547 3.868196419 4.13746299 4.566332539 4.347346865 4.292850768 2.915021531 4.085065022 4.366252519 4.284599635 3.965654009 4.115871497 4.44955108 4.296315005 3.912451345 2.978119426 4.654718528 4.80429937 4.365144373 4.582728781 4.492280681 4.719274146 4.445232689 3.621648934 4.333640183 4.332530037 4.170880281 4.210891373 4.712798998 4.250079151 4.321374496 4.064095229 3.593633375 4.224129166 4.155013328 3.882297396 4.248763998 4.051245995 4.100269032 4.438241214 4.237909144 4.267540499 4.33483205 4.748587155 4.5228978 2.811576812 4.341741128 4.502339992 4.222792969 4.055269517 4.666280796 4.355340533 4.436736054 3.31102734 4.40000333 4.622409486 4.287823774 4.376750217 5.009557966 4.941270403 5.043833511 4.385725676 4.614337752 3.972776489 4.104578853 4.295092327 4.289815583 4.659721561 4.211160963 4.844752171 4.78787171 4.755273597 4.102565901 4.322781461 4.125510721 4.008490615 4.356043834 4.35414034 4.406781795 4.162585575 4.791855302 3.036066943 2.910924904 4.428201464 4.228056694 4.30140338 4.095299539 4.471035684 4.293040242 4.614028362 4.329826649 3.311804477 4.230916526 4.324650918 3.918639723 4.375159781 4.860022574 4.323752663 4.019973598 4.574970578 4.234485623 4.515669832 4.410269225 4.664951607 -3,5-dihydroxybenzoic acid/3,4-dihydroxybenzoic acid 4.494137556 4.11802084 4.284273559 4.11824787 4.077463029 4.107162683 3.826772088 4.248928073 4.559851332 3.685253548 4.313732951 3.827369623 3.728988315 3.805395447 3.933624607 3.800998621 4.118473478 3.880411853 4.438077349 4.276377226 3.8857113 4.167690568 4.584571612 4.285849549 3.940075433 4.484562815 4.118566411 4.014156468 4.571263565 4.292501459 4.294036919 4.121694167 3.931389642 4.396498618 4.269192292 3.783484495 4.26711309 4.393563183 4.772591028 3.329114305 3.867683205 3.290769245 4.571153679 4.136408212 4.020422071 5.052166557 4.046812184 4.023754228 4.383728136 3.852105514 4.795892303 4.080139907 4.207531411 4.049061391 4.12456187 4.408350966 4.444472249 3.292129559 4.425441704 4.031583942 4.819585441 4.013106754 4.25417306 4.529661106 4.653088261 4.426961616 3.60831389 4.343848816 4.857776127 4.845988308 3.846131839 4.254953484 4.091166509 4.29920802 4.543111046 4.313915304 4.14579985 4.587859501 3.959822658 5.146347318 4.32680681 3.840946691 4.345820501 3.854781873 4.355970131 3.855826276 4.087002844 4.611434603 4.291965694 3.96914335 3.999288516 4.788976987 4.257131641 4.065690706 4.233160816 4.313470673 4.161492226 4.411647145 4.138981981 4.378335041 4.358598789 4.570131858 4.001930539 4.223620588 4.273880257 4.441037467 4.089375912 3.83618004 4.02267456 4.191616778 4.318386904 4.598599321 4.009319723 3.982401847 4.571752994 4.066429179 4.080516138 4.668447172 3.988691212 3.975488152 3.808331844 3.971362846 4.510148397 4.466740132 5.10476336 4.478954978 4.313689807 4.255669056 4.340241944 4.903116143 4.624094488 4.819499609 4.937943894 4.434234567 4.387249502 4.55934006 4.817008286 4.515447738 3.88453049 3.849804191 4.507394812 4.154634826 4.690467764 4.590421992 4.827672921 4.392136761 4.379836973 4.914118647 5.211092172 4.474585185 5.021738731 3.806880093 4.13419859 4.68124109 4.322069821 4.546384036 4.791683133 4.175266232 4.080163651 4.792890513 4.497010908 4.013518235 4.144770429 3.592244738 5.041721545 3.67646823 4.211380244 4.573072789 5.64780865 4.545946544 4.335388577 4.254991615 4.657523117 4.679560712 4.025768422 4.755688114 4.515715981 4.270872721 4.176130612 3.898349768 4.41049841 4.22624615 4.580002794 -3,7-Dimethyluric acid 4.233819668 3.596650747 3.954021738 3.995038988 3.908515001 4.72060297 3.763223501 4.283161127 4.720718327 4.122026419 3.809710012 4.389594052 4.428302993 3.147436562 3.885685117 4.387075686 4.635101143 4.400658339 4.159732752 4.790743125 4.07033603 4.003527465 4.287021884 1.383567399 3.302388516 4.958002076 3.984321529 4.108395077 4.544899485 4.833998354 1.540616732 4.524293139 4.340068406 1.194265667 4.299306303 4.38244021 4.491749111 1.68838143 4.660634596 3.304030673 3.785955614 1.317827313 4.050496697 3.949964541 4.255978348 4.349155358 1.412001152 4.965487428 4.070255509 4.523685708 1.069508355 4.315146238 3.400765104 4.603886929 4.463336698 3.456543371 4.177057784 3.655054961 3.745985138 4.587734941 4.986658811 4.102672879 3.96341199 4.379605861 4.722250377 3.855110531 4.37259197 4.263296094 3.775578775 4.714168539 5.032114685 4.044701612 4.405183801 4.887925919 4.407420143 4.404972861 3.456411511 4.191139051 4.379515672 4.475276099 3.606635868 3.956478999 4.550430071 4.391365983 3.441136101 4.186086739 4.396105031 3.490233977 4.304671052 4.625879294 4.084001355 3.365622613 3.545970697 4.387696203 4.018167804 4.655106236 4.57488379 4.361717325 4.093973649 4.128848496 3.879626672 3.568675858 4.802552286 4.753253743 3.611644019 4.159493692 4.10963911 4.408943088 3.891643962 4.999201682 3.645211464 4.024172829 3.90126422 4.42409331 4.020759552 4.553610257 4.232421125 3.683252707 4.979139807 4.2854478 4.200072874 3.863459278 4.570950784 4.923713225 5.032177976 4.154009297 4.034867213 4.255791263 4.841916446 4.113248453 4.483454203 4.625247948 3.871753491 4.548389506 3.962707211 3.729274523 4.998226873 3.068024101 4.121057403 3.917579864 4.298218099 4.533291834 4.028820256 5.012636779 4.142225365 3.829981463 4.271257701 4.304216507 4.07599008 4.659205177 4.667170494 4.399322964 4.608305748 3.747654281 4.091481368 3.892756382 4.524930588 3.621537529 3.133751862 4.873938824 4.716057294 3.64731765 4.250641299 4.229273016 3.923502331 4.513761671 4.172227083 4.566648188 4.012111966 4.807527283 3.863335845 3.850150472 4.639140762 4.627430545 4.934139844 3.944413469 3.792999612 4.238126072 3.742845522 4.463311908 4.358035063 4.207611713 4.272498789 -4-Acetamidobutanoic acid isomer 2 4.046984191 4.218430715 3.995719199 4.006450055 4.564357484 4.193067575 4.084182572 4.182949167 4.317084732 4.095378812 4.23009087 4.187882902 3.921403537 4.053804758 4.28655102 4.184982328 4.381222132 4.513639307 4.120956724 4.436384942 4.089348744 4.530976983 4.247661363 4.050937541 3.990693948 4.213626932 4.325045895 4.021074071 4.37338749 4.457348259 3.660512479 4.231404112 4.257446942 3.892403931 4.395069333 4.231695253 4.285512962 3.868051455 4.320013842 3.617975305 4.237931025 4.01779192 4.267510074 4.405452469 4.035392914 4.442477311 4.28471817 4.485183307 4.461169616 4.138522051 4.310405953 4.489559655 4.174591494 4.479224904 4.194314745 4.382179221 4.278955617 4.130442352 4.36933243 4.284318066 4.312723721 4.410047215 4.410251484 4.356425933 4.40005141 4.587860397 4.539085169 4.458173474 4.119064298 4.447864488 4.824213764 4.279746508 4.548438294 4.516965 4.371431058 4.196533581 4.213155537 4.184238244 4.438623217 4.422029871 4.230809179 4.279322149 4.322546573 4.524856567 4.272673778 4.390835975 4.235396425 4.190286383 4.494926116 4.294850109 4.075211675 4.066563229 4.1042014 4.426711184 4.417301054 4.391005538 4.487588308 4.554249981 4.670753138 4.376841626 4.541686374 4.45418927 4.208695927 4.804347023 4.359958553 4.409789546 4.45732835 4.386920214 4.361857422 4.453072644 4.092556977 4.246376892 4.584191677 4.332113847 4.383618537 4.347307185 3.860424588 4.386759974 4.489257507 4.508129904 4.664500778 4.412255722 4.329691011 4.339267111 4.487241812 4.145107063 4.396650385 4.204874882 4.507990816 4.249760026 4.4285681 4.267440501 4.143883681 4.513200429 4.510367478 4.123903317 4.48239156 4.435355273 4.400960313 4.406412486 4.323763901 4.189530409 4.007890679 4.345290597 4.034261611 4.343940542 4.433892835 4.274703332 4.374078083 4.303829572 4.33960832 4.439257188 4.253818293 4.044539459 4.225287465 4.252018922 3.999896842 4.223827489 4.098096911 4.321441404 4.473316493 4.271209646 4.48296281 4.464778809 4.213264144 4.331730705 4.42795216 4.446038221 4.532517908 4.452793759 4.374463204 4.216498296 4.285912086 4.257342785 4.376601689 4.404927726 4.537615253 4.418529505 4.277338191 4.467103706 4.408705883 4.328763816 4.444397594 -4-Acetamidobutanoic acid isomer 3 3.964379663 4.08786518 4.031485074 3.884680994 4.347508931 4.040540801 4.194199054 4.036494654 3.875014907 4.049588051 4.205857655 4.379372477 4.022572081 3.660633758 4.398634404 3.672229185 4.118429048 4.00960616 4.828723817 4.613221582 4.113298436 4.682212011 4.104475574 3.95786585 3.978244384 4.070645263 4.204408536 4.074902255 4.218329798 4.006376436 4.074720967 3.898995392 4.165778675 4.105888586 4.610515958 4.320548236 4.029408916 4.18048468 4.361099422 3.692960374 4.348624122 3.820316238 3.842834991 4.268791337 3.680824251 4.468762761 4.351358248 4.282937612 4.681423772 4.324351632 4.267923861 4.240251948 4.492540829 4.480032781 4.28118044 3.868701277 4.675254268 4.476082173 4.484449792 4.393662295 3.845461247 4.557769531 3.990732862 4.444154653 4.687089512 4.843114842 4.249428158 4.45100122 4.287329238 4.25217372 4.583709535 4.404656988 4.501975365 4.239030055 4.486439256 4.254114978 4.527111208 4.153799155 4.200645849 4.38711602 3.752254425 4.261181307 4.318593092 4.511161602 4.032102112 4.353635788 4.015983775 4.361189297 4.468550171 4.111963659 4.277631389 3.801880022 3.908590818 4.532790429 4.511344472 4.544905464 4.071497157 4.388034101 4.657869494 4.173391102 4.319690186 4.467360906 4.558514107 4.054228927 4.621686878 4.380129623 4.259620678 4.285677784 4.113809817 3.900315285 3.658178346 4.120141564 4.374837273 4.784216762 4.145699468 4.176793582 4.002308717 4.349385665 4.37625181 4.359626778 4.158856882 4.519319794 4.513757457 4.226634256 3.761009992 4.224383105 4.453110801 4.15010821 4.713836081 4.094670468 4.805845437 4.276686291 4.551350206 4.522418535 4.670638677 4.420084616 4.266928207 3.780457576 3.870209294 4.295223785 4.154199244 4.800310529 4.312027241 4.120742116 4.708195226 4.909539936 4.354453711 4.179082686 4.789036666 4.296075753 4.379392451 4.626334975 4.350567813 4.410954321 4.456481255 4.534082279 4.53432229 4.822724792 4.547049003 4.316371953 4.437482217 3.925663356 4.628199957 4.173228012 3.983036958 4.700482915 4.16840917 3.955276575 4.467925079 4.785239418 4.624936768 4.459212459 4.590207747 4.487473303 4.411005353 4.019506846 4.560177633 3.903360676 4.036534772 4.058492936 5.006801452 4.496587215 4.507963647 -4-Hydroxybenzoic acid 4.581811302 4.675483139 4.248247699 4.171788269 4.660292988 4.335561109 4.158905332 4.217291286 4.192658629 5.313806874 4.154890504 4.591828324 4.763827966 4.203545535 4.422072436 3.872188525 3.967061946 3.811538343 4.288530074 4.300369646 4.033590413 4.486295668 4.003095815 4.354294657 4.804813659 3.893758243 3.673271702 4.231847255 4.053907764 4.303289931 3.780478597 4.576504957 4.511372828 3.903898519 4.48193787 4.027467985 4.072823195 3.31693697 4.75635731 3.897989486 4.31916228 3.590699113 3.808284297 5.010227519 4.158168773 4.233653523 4.230850775 4.32400758 4.41300055 3.973748033 3.873713121 4.1682523 4.257059582 4.495689071 4.634977036 4.101350801 3.721010886 4.553204776 4.882051642 4.20990738 4.203094018 4.321125813 4.462849161 4.271314871 4.458024309 4.145075629 4.318390585 4.192059346 2.182092227 4.943666352 4.57564715 4.224812189 4.880148859 4.563012829 4.031356173 4.049699941 4.267361502 4.939007689 4.434860938 4.578717827 4.40581042 4.026954503 4.455884915 4.035032762 4.195069378 3.746834682 4.398738106 4.1281152 2.106646581 3.360880903 4.634556763 4.320897307 4.429097807 4.243190227 4.524590407 3.908150254 3.868693933 4.341637123 4.682836143 4.375774715 3.978857437 4.814156857 4.849036385 4.48262698 4.300082106 4.682447364 4.262916538 3.982102523 4.729284114 4.170692171 4.202133681 4.274903577 4.538123152 4.367899258 4.157755534 4.235565467 4.053206959 4.301387503 4.31846397 3.924718321 4.599187408 4.08698162 4.13479664 4.098872063 4.578524795 4.453561075 3.351977018 5.148366394 4.26044112 4.09071734 4.183231583 5.085742738 2.367196954 4.315319978 4.707464177 4.179758405 4.570113657 4.503382303 4.189043063 4.710212795 4.540126781 4.318825414 4.656523959 4.706096206 4.78772653 4.709952208 4.549214255 4.116257062 4.342067459 4.062949624 4.123153406 4.22447608 4.568082358 4.269139479 4.355879155 4.484963035 4.535239529 4.457961356 4.299508895 4.406927538 5.031283459 4.491437861 4.391319723 4.307444939 3.993331365 4.301779623 4.365054758 3.995207866 4.495517781 5.248657755 4.791849547 3.990776258 4.32190868 4.21223186 4.571436725 4.516589827 4.33407653 4.183686787 4.287649313 4.322858841 4.686435794 4.625270971 4.889035099 -4-Methylhippuric acid/3-Methylhippuric acid 3.242186003 3.838006782 4.72389994 3.617350025 4.285847985 3.430341658 3.299994191 3.854158016 4.265667707 4.048860639 3.63506772 3.392771507 3.775575079 3.311462062 3.53486388 3.563054316 5.035692923 4.830488559 4.056129508 3.719104605 4.875061052 4.043001872 4.727923517 4.678198974 3.261332451 3.787440062 4.380707911 4.239506318 3.489953099 3.681724472 3.423700192 4.359213306 3.705276227 3.863801319 3.579115902 4.232934267 3.989144706 2.828714793 4.053322263 3.820650008 4.51670496 4.218154089 3.55698928 3.796179827 4.333344346 4.536109552 3.746730544 3.66862487 4.372877689 3.252182892 3.565487018 3.907467492 4.699838252 3.670167781 3.915211333 4.427240203 3.351711117 4.811761225 3.660818779 3.772154463 4.043751084 3.681462395 4.046173841 4.766900484 3.334301292 3.670113885 4.772820797 4.29531449 4.009630073 3.684002784 5.06283207 3.606905789 4.637433468 3.94127773 4.354952338 4.692823421 4.774194503 4.051864436 3.822909786 4.001355377 4.980129187 4.813669149 4.278915464 4.687543956 3.920432975 3.801401222 4.901679599 4.057478919 3.714000783 5.093593795 4.030363802 3.328740345 3.430189544 3.542149991 3.655292633 3.503782986 3.37931069 3.762022106 3.560671747 3.87060195 4.724289142 4.41258113 3.372111815 3.962788403 3.219974957 4.785031095 3.887703819 4.702313985 3.730125479 3.786802173 3.478025574 5.20801647 3.693294271 4.49022399 3.88518362 4.532512622 3.197668064 3.281755451 3.37419129 3.528354223 4.595557339 4.749444095 3.504930408 5.173401623 3.931227024 3.479985272 4.226737937 4.702685986 4.001274884 4.971668661 3.687486187 4.329314088 5.294186853 3.537910121 4.044053834 3.676656854 3.822865323 3.767560185 5.042959984 4.092715266 4.347503407 3.937558576 3.602162922 4.127888029 4.389736764 3.967645353 4.864923095 4.482998797 3.849137235 3.722760424 4.097405622 3.801103146 4.359246736 3.729735225 3.872254813 3.995832662 3.97308427 4.936669457 4.676381219 4.02374129 4.066187388 3.354891009 5.057644087 4.825774615 3.576691133 3.493179353 3.879089606 4.154666427 4.007812106 3.886082086 4.24066354 5.085789311 3.910099143 4.355648821 3.723214092 4.216404892 4.233587011 4.666871163 3.915717946 4.546429675 3.939016015 3.957332107 4.057366757 -5-Hydroxyindoleacetic acid 4.307544634 4.402027321 3.975412924 4.168655287 4.502182007 4.281092309 4.379544372 4.495214357 4.105822327 4.189521506 4.31557039 4.481418433 4.29019838 4.253033853 4.318097284 4.075345642 4.439765435 3.9553326 4.348066534 4.18649514 4.17229603 4.346000095 4.193838513 4.475751276 3.665663721 3.34642612 4.419010323 4.310290823 4.337410028 4.372171442 4.145700632 4.234054384 4.313765855 3.880743176 4.694964778 4.383580541 3.953211042 4.34353278 4.370746189 3.817267901 4.322195188 4.171778471 4.280891334 4.103565952 4.180887538 4.612846275 4.279364752 4.285976596 4.228049104 4.635537624 4.128319085 4.579574541 4.205248266 4.570477036 4.313653162 4.282795318 4.252929171 4.321199671 4.539354291 4.236156241 4.405789122 4.333826937 4.872287385 4.563345107 4.427033816 4.670446937 4.107663889 4.380449967 3.421302962 4.338266907 4.178364444 4.347756262 4.754924868 4.551334565 4.342559111 4.143325306 4.072110682 4.012999747 4.355461246 4.447298749 4.04310781 4.212165246 4.442333223 4.488975205 4.338019535 3.757343159 4.410244599 4.203933448 4.50732075 4.31781315 4.403086439 4.586659988 4.383272801 4.168981132 4.366937758 4.474457886 4.287813391 4.425816462 4.703630863 4.428331444 4.108074622 4.515691055 4.476480737 4.345278372 4.656173554 4.291460054 4.4235228 4.274722826 4.30220265 4.34548291 3.970502302 4.19932732 4.432427599 4.508004932 4.02625758 4.266433499 4.316887529 4.312370468 4.380934833 4.238147716 4.679716095 4.312222877 4.624038556 4.277154066 4.37698827 4.297369614 4.276934725 4.193154456 4.57553573 4.168289479 4.524772443 4.295869966 4.014157956 4.825631273 4.657789499 4.551332209 4.660771087 4.446377711 4.321221113 3.993454241 4.312737481 4.393597975 4.036182677 4.370401589 4.135225982 4.253756307 4.598133229 4.173151922 4.39537193 4.251152315 4.366926513 4.308539003 4.554444715 3.801453781 4.357609156 4.381371536 3.96102242 4.40583965 4.38758213 4.276497679 4.568761477 4.312493736 4.50700873 4.526636005 4.361470858 4.161842003 4.591711991 4.489883397 4.584508866 4.450376373 4.432690342 4.123160872 4.339095715 4.267212597 4.400382015 4.412515499 4.487556145 4.4803662 4.378169152 4.445571108 4.570560553 4.61379511 4.591220355 -5-Sulfosalicylic acid 4.023477297 4.08369203 4.232118506 3.088972402 4.142685807 3.950240917 4.982740828 4.090823705 4.98442524 1.103431997 3.720013168 3.846030693 4.032781504 4.52225371 0.941272725 4.496737035 3.720167164 4.169784214 4.897063157 3.68544467 3.86569931 4.689196506 3.897866393 3.794142014 3.850975689 4.235019788 3.524955218 3.880796285 4.846867984 4.89024387 4.28374836 3.501871884 3.963303225 4.905552661 4.24009914 4.251011554 3.922774364 3.405700073 5.209842071 4.43633749 3.891536527 3.827539915 5.140030622 0.774200433 3.512088114 4.941120561 4.940324628 3.604204321 3.573805923 4.010445643 4.689951697 4.391021146 4.019074005 4.597202794 4.094333085 4.737866293 4.370598755 3.354824729 3.588525617 3.831506702 3.521464814 4.038811788 4.145936306 4.365699413 3.700456366 3.422694759 4.037574947 4.243870997 4.38715451 3.836152376 4.8997012 4.004403763 4.419193927 3.928886687 3.67835637 4.511122077 4.042936657 5.191723108 4.62104547 4.292880635 3.867302224 4.051821403 3.394784997 4.40500743 2.98133431 3.68732597 4.554786612 3.981659372 5.142331726 3.931876155 4.089959451 4.085580871 3.538954692 4.736284869 3.889767971 4.003997218 4.013018628 4.212452491 3.890244016 3.922271194 3.545408501 4.324113874 3.80766108 4.677581686 4.956881596 4.304078015 4.241468389 4.864832453 5.083492368 3.610490503 3.388850717 4.725799032 4.091160854 4.209933913 3.754617428 4.321028469 4.480490283 4.835453911 4.627902407 3.246764553 4.259725729 4.419642813 4.060317403 3.800426067 4.487283507 4.328859507 4.460617506 4.536194294 5.030689198 3.367266615 4.179603589 3.758908744 4.417991495 3.876526344 4.185899799 4.462909388 4.488817029 3.886355106 4.869095728 4.234080613 3.822195995 3.994601935 3.958331527 3.926166428 3.841814845 4.58901159 4.49217343 3.718159085 4.472980371 5.051655272 4.188562783 3.673801836 3.565458264 3.647337699 4.217907353 4.333736618 4.178016896 3.504514789 3.862538728 4.005426479 4.136152241 4.437883258 4.609953259 4.105197892 3.997173138 3.751231213 3.463023809 4.453680232 3.488705549 4.944747505 3.879431769 4.606639058 3.017810216 5.190955537 4.099027132 3.934038262 4.369180348 4.12578442 3.860510899 4.340479399 3.973770408 5.020660448 3.912430403 -6-(2-hydroxyethoxy)-6-oxohexanoic acid 3.758640363 4.329163462 3.994169621 4.436173835 4.442813511 4.260598545 4.105474347 4.371577549 4.34723385 4.240364736 4.294306175 4.521698811 3.994291645 3.953249718 4.317810304 4.229005465 4.638284917 4.337485288 4.123860602 4.387932157 4.389687678 4.246906662 4.424686629 4.014175857 4.141068659 4.556182177 4.351751905 4.291420579 4.30922856 3.921615951 3.850241886 4.35654408 4.292989434 4.031275315 4.068871221 4.054256573 4.36600611 4.258148716 4.761042367 3.623128794 4.766343478 4.049180068 4.498837205 4.254478425 4.723375155 4.351326315 4.615558197 4.583784384 4.294941559 4.525444695 4.255650696 4.136384904 4.22244506 4.258590673 4.260191213 4.455951644 4.186709571 4.231312328 3.918355158 4.150970505 4.247645457 4.299751875 4.343457601 4.325089779 3.939025564 4.518274907 4.549612891 4.051505628 4.179609399 4.329752931 4.779073921 4.492991282 4.369588949 4.607091723 4.377963635 4.236167341 4.097176018 4.314060701 4.407455313 4.697074667 3.996451508 3.939920484 4.384662221 4.392466202 4.409878719 4.722707393 4.373999487 4.326871012 4.186804256 4.624609135 4.800451226 4.472530664 4.2944721 4.614188138 4.699278491 4.55011651 4.514921986 4.436818869 4.763705394 4.539802288 4.637169659 4.083182348 4.481742231 4.522986263 4.139976614 4.100527761 4.411169875 4.140789304 4.464276318 4.158884202 4.19189977 4.156973555 4.754836691 4.621572406 4.325521672 4.601658525 4.364898719 3.911428139 4.587262069 4.675578765 4.475639013 4.275212418 4.048477677 4.544535902 4.404551266 4.404920481 3.756576265 4.382726975 4.521155762 4.486374583 4.476083501 4.259254828 4.310831197 4.430065513 4.134482626 4.481856755 3.723256731 4.445023186 4.320326768 4.264493689 4.420479365 4.367855572 4.431002452 4.358107581 4.487425925 4.209070284 4.639821556 4.283242618 4.658842388 4.826319108 4.249526744 4.447765377 4.20764694 4.150538989 4.719283926 4.385379956 4.110361351 4.124836607 4.329088746 4.785468341 4.663509886 4.209580776 4.403295072 4.674789619 4.593690984 4.173899599 4.046980187 4.099890332 4.494110305 4.77679145 4.068946352 4.062626538 4.404528364 4.285796775 4.610649799 4.409920889 3.786669057 4.558817587 4.239232049 4.475794546 4.716785219 4.814111314 4.19177738 -6-(carboxymethoxy)-hexanoic acid 3.445392336 3.999589092 4.039266761 4.084427944 4.527799913 4.114818359 4.248547516 4.887580409 4.007891769 4.166171119 4.034456502 4.089753821 3.896744529 3.781179952 4.288645856 4.213977609 4.718835295 4.723046183 3.905128517 3.63048141 3.87790443 4.58488378 4.060433704 4.03270047 3.412438354 4.127785186 4.558196206 4.232369479 4.272760117 4.360180653 3.794824665 4.081681277 4.425941956 3.789166377 4.348765001 3.899991778 4.514261936 3.672457723 3.920255032 3.779910594 4.654674795 3.429786152 4.274419912 3.94675982 4.233158317 4.590078486 4.051332336 4.049922458 4.245892878 4.188538337 4.089860862 4.532727489 4.182742905 4.612089954 4.719644793 3.937355311 4.436914661 3.963082154 4.432328698 4.253314457 3.894674289 3.799670018 4.586854401 3.908584021 4.297473942 4.94930441 4.187367114 4.57556476 3.68454306 4.598548104 4.034049002 4.285959461 4.210458482 4.039894687 4.165139384 3.871663269 3.985385767 3.831940081 4.345755761 4.859102352 3.577311102 4.284312981 4.499666875 4.284959745 4.129943363 3.344345607 4.457654065 3.597011114 4.189023904 4.201866272 3.994016748 3.711982666 4.227710355 4.069345711 4.575060026 4.581796486 4.546972206 4.037379717 4.542652667 4.176675076 4.294989567 4.095508213 4.325163135 4.464868707 4.323026378 4.59968237 4.517297728 4.223830234 4.598814339 4.754019332 3.886017726 4.17781177 4.391530266 4.26353625 4.273030122 4.207938652 1.783118956 4.351042852 4.721741494 5.029139807 5.10547738 4.797664182 4.149808347 4.5008274 4.745835935 4.375919055 4.085945146 4.040711137 4.396462014 3.496395658 4.543049047 3.961895727 3.798053812 3.689105047 4.422822047 3.813746958 4.510111746 4.70420018 4.448021831 4.192104696 4.233504372 4.541922343 3.472741868 3.953825183 3.764809316 4.105389656 4.339086284 3.979392463 3.863832929 4.138944082 4.622558967 4.127114085 4.233898347 3.67447241 4.316191522 3.954311551 3.843721232 3.878935077 3.77409925 3.977315831 4.344450075 4.201053686 4.379847022 4.827406201 4.260055025 4.354511416 4.367627047 4.33974575 4.45384444 3.39046876 4.61884429 4.285649787 4.217932448 4.436438727 4.724276052 4.423098046 4.357052522 4.842572671 4.769506004 4.470752353 3.6881505 4.425203328 4.462327139 -9-Methylxanthine 4.403908726 4.211292788 4.07395983 4.257367332 3.662753683 4.262500742 4.296477349 4.510545789 4.5758199 4.360610852 4.071235071 4.200445863 4.552809846 3.875139602 3.908933066 4.104319513 4.423389768 4.339450408 4.656810762 4.445543168 4.192749389 4.208634491 4.275384286 3.868084325 3.673920687 4.690373426 4.073794943 4.331488826 4.35242741 4.600267522 4.302550678 4.739515069 4.184319682 3.457127478 4.367066954 4.275025171 4.268369378 3.042916317 4.743015064 3.669824671 3.856213704 3.889561055 4.329529656 3.994055883 4.150635608 4.343718136 3.883249385 4.461891199 3.822964412 4.687221184 3.957157951 4.367288402 3.649644614 4.379583023 4.350929483 3.940296291 4.112752691 3.879018106 4.107455927 4.331894311 4.812778462 4.261727256 4.046876508 4.377882769 4.502211994 4.318334251 4.383462135 4.213273503 4.042533306 4.644602667 4.646834481 4.23047532 4.488430199 4.901050242 4.512800451 4.212689425 3.754357268 4.363627642 4.686895753 4.592597557 3.932924125 4.094481719 4.455462526 4.467638906 3.664215962 4.049628855 4.505386709 3.883723365 4.431569558 4.528363629 4.364780785 3.774988614 3.836638822 4.606488082 3.917770048 4.584822234 4.270084509 4.235098719 4.329685438 4.461281944 3.876047128 3.687020512 4.908537126 4.727122227 3.684380593 4.258558814 4.190680132 4.324643893 3.987014789 4.827643629 3.821046056 4.135888267 4.033097228 4.763879327 4.137066513 4.202756356 4.571857525 3.857519432 4.56046148 4.38369508 4.229385189 3.855098454 4.681833076 4.553709217 4.517681701 4.019791834 4.217805625 4.355678872 4.5126431 4.281552387 4.523218048 4.327960246 4.347512511 4.384559358 4.146342172 3.946867869 4.890141288 3.135233823 4.454746828 4.028150667 4.613161969 4.389435352 4.452431479 5.030917871 4.475517178 3.892193391 4.543922726 4.05787729 4.443556636 4.469993919 4.261341275 4.140283924 4.365864147 4.041850569 4.50027066 4.027946544 4.671569569 3.613562838 3.542564227 4.989793881 4.703361697 3.827987606 4.194083557 4.226544063 4.128336903 4.183358106 3.938478169 4.253289629 4.405245065 4.628385274 3.966250881 4.024452011 4.427259017 4.53082725 4.648358556 3.873182802 3.957410051 4.276434243 3.914776113 4.318563398 4.424454278 4.448587206 4.249211165 -Acetaminophen glucuronide 1.646201355 0.094671234 -0.159476724 0.321438533 1.761274626 4.625680884 2.07294372 0.010570405 1.966871801 0.227297994 0.146645162 1.82694255 5.227465524 0.883997744 0.511570153 1.337005857 -0.098843873 -0.203213513 0.223666363 3.286191271 0.079563412 4.361203167 2.921812091 2.117884467 0.522866544 1.186746407 3.93577778 0.242085556 2.969757338 1.672576149 0.278310231 0.465050069 -0.127708211 -0.068442182 1.96608253 1.30854517 -0.140350981 2.588716623 3.699325518 0.031982294 1.291606218 5.303363585 -0.189800966 -0.089418407 3.537405068 1.808534229 0.145845671 -0.288460907 2.603348313 1.933614296 -0.197794109 2.422551178 1.943904967 -0.091897896 2.092208944 -0.134412238 -0.121829678 -0.098153464 -0.198918545 -0.133597752 3.681324171 -0.146029239 1.728598267 2.529619367 1.263670495 1.914356423 -0.017240844 -0.107266911 4.501954334 3.438139177 -0.053925661 1.87473306 1.554653774 2.263663675 3.89291818 1.731262839 -0.077803225 0.437010979 0.117369133 -0.066815382 0.713959199 -0.111569331 4.028763234 1.804710349 0.35844127 2.018666352 -0.115037397 0.090869322 2.151984192 -0.011099613 0.837658424 0.585006637 5.281141908 1.765940538 1.872340093 1.665963917 -0.153302381 5.161564829 0.051640394 0.426480838 5.362819215 3.76347941 4.529298334 -0.278179438 2.61341246 0.008712055 1.976548129 0.04081137 -0.006135673 0.093914725 -0.106595876 0.01260086 2.215954045 0.063351562 2.404372832 1.727640388 0.517918138 1.471955778 -0.055263829 3.293720892 0.241015389 -0.268941855 3.109589692 -0.002185696 1.71356638 2.707351509 0.037865684 2.011642615 1.365950461 0.487846177 1.910471727 1.966522249 0.384941525 1.909330926 3.342439754 1.864492674 4.757104427 5.567388141 1.706783722 0.035967263 2.090187898 2.006130935 0.196911043 2.676292557 0.408099682 0.084382677 4.578557723 0.140208827 0.747825044 0.212237271 0.041303083 2.0739382 0.042003507 0.14167419 0.72669553 2.099676492 0.036201962 1.713907743 0.622541279 0.747144792 0.640791174 0.286196063 2.342299261 -0.300010358 -0.044212743 2.61926009 5.04543163 -0.067056664 2.023469712 1.815949273 2.345278783 -0.046102239 1.567465403 0.158363644 2.771166801 0.131571634 2.415411968 1.743270513 1.232476466 2.16134783 2.030420136 0.817908338 0.250596019 -Acetylphenylalanine 4.169513923 4.515992777 4.083459947 3.767910143 4.187942437 4.292496362 4.31609019 4.149062609 4.597155951 3.727467137 4.232674677 3.59143665 2.538760574 4.050912938 4.059098909 4.004698254 4.22859221 4.023039679 4.325942732 4.398296278 4.243851098 4.108654004 4.265683556 3.629703176 4.216840213 4.423295715 4.180227482 3.942625908 3.902951123 2.422335633 4.396052188 4.627739206 4.575548363 4.03310342 4.469157835 4.545629734 4.3066475 4.060932264 4.233744494 4.541076573 4.117907095 4.091463187 3.919001922 4.234498433 3.908398293 4.693267218 4.022515721 4.146739462 4.713476218 4.15048658 4.411357421 4.20874702 4.341930524 4.425046946 4.428615861 4.269684642 4.546969881 4.549475995 4.606704729 4.361158729 4.218216379 4.060271429 4.387673217 3.921418984 4.174875197 4.522271005 4.349898309 4.454181991 4.628637466 4.17811886 4.269597619 4.801722557 4.166671803 4.182757633 4.379847818 4.33133603 4.373031553 4.4324334 2.481165417 4.436629964 4.007668842 4.529763546 4.104678126 4.400269088 3.673836752 4.386885808 4.526620458 4.108789742 4.230820291 4.159014614 3.792550679 3.907706817 4.211981724 4.191495291 4.222715586 4.951652092 4.419622583 4.660240346 3.856703478 4.426705527 4.700766165 4.932165951 4.3160654 4.297951491 4.901169211 4.066678371 4.231029045 4.390326497 4.309849228 4.515660709 4.268590868 4.313573881 4.204952958 3.945380062 4.267998449 4.013888632 4.203993921 3.976693859 3.936955521 4.068692189 4.081676763 4.494135688 4.593326648 4.372415496 4.204535457 3.946785526 4.540096771 4.393999914 4.645577733 4.475405063 4.313405288 4.406407588 4.750946437 4.293892358 4.320093601 4.428423611 4.331024949 4.231721909 4.449781296 4.556285855 4.644091559 4.54338275 4.463855582 4.576265872 4.728628572 4.735288339 4.578219309 4.402178777 5.021485466 4.705752407 4.628488227 4.594875808 4.185956049 4.737812769 4.39926229 4.517987133 4.349325687 4.330187073 4.446593006 4.520759435 4.528879159 4.254680272 4.782865267 3.726917043 4.049289853 4.115810754 4.323744136 4.583887364 4.638558671 4.370738305 4.099397738 4.275930774 3.663594774 4.528420144 4.042801954 4.364063941 4.250809359 4.161956353 3.99845573 4.285344773 4.713524674 4.154443029 4.061376249 -alpha-N-Phenylacetyl-glutamine 4.406637627 4.362681954 4.101540003 4.173136912 4.332329587 4.366653316 4.461964225 4.388642003 4.415675992 4.332673502 4.458553096 4.437548819 4.429282483 4.414200334 4.317699746 3.938614502 4.270712682 4.234317299 4.555459488 4.421714547 4.315767387 4.274728972 4.063164924 4.36918943 4.504579158 4.260871105 4.09382618 4.306217016 4.31168691 4.279650948 4.2609037 4.503911689 4.495709982 4.279948716 4.330602424 4.113980688 4.223859777 4.269043447 4.293297395 4.216579521 4.331653031 4.360668049 4.182416204 4.226419027 4.291492993 4.457042732 4.28235793 4.381293767 4.392618737 4.676549901 4.203519947 4.335538534 4.3897433 4.450821411 4.453111598 4.304693149 4.299638758 4.459410571 4.26841797 4.241927569 4.447681977 4.420754645 4.27143225 4.581378181 4.427549406 4.38255432 4.209331678 4.231168645 4.283866289 4.189650352 4.464341496 4.47439298 4.462570193 4.539785187 4.364373164 4.347195099 4.051185188 4.600162387 4.394556426 4.481284787 4.220726104 4.310668317 4.171478861 4.493696998 4.129846703 4.48764115 4.394091402 4.338685461 4.531927543 4.211098413 4.558618047 4.588607674 4.647526273 4.407535188 4.355179684 4.431940307 4.278625227 4.805641627 4.49858121 4.625656113 4.456189482 4.440480586 4.700833018 4.403614375 4.479164826 4.218198675 4.522197147 4.415694127 4.284927048 4.391609686 3.91901705 4.045073303 4.19925829 4.534079874 4.28313528 4.244082319 4.624567265 4.113229438 4.394081542 4.086807928 4.613979846 4.260850069 4.688914971 4.206963527 4.321442228 4.349831455 4.051563303 4.32843606 4.487493908 4.193582492 4.367497772 4.432281289 4.216298471 4.423832623 4.609894417 4.42085996 4.46320437 4.196686134 4.133993849 4.244686578 4.552108401 4.373187035 4.533233651 4.548783272 4.688769586 4.31936479 4.573821413 4.326561202 4.656642131 4.39377611 4.310488941 4.308951494 4.085514172 4.175713352 4.81835527 4.613515337 4.377449903 4.326728026 4.571813782 4.457454101 4.906983268 4.554972785 4.469683807 4.128937771 4.245857785 4.255804527 4.252296369 4.123558205 4.657171871 4.526561955 4.264466117 4.054069908 4.403143558 4.464760193 4.279396893 4.279898248 4.431853932 4.470370332 4.2157219 4.39279817 4.652195086 4.661454941 4.351744431 -Aminosalicyluric acid 4.125305912 3.942511754 4.004895162 4.277246263 4.307815834 3.908609803 3.362831141 3.531876612 4.228954584 4.194517002 4.034643168 4.028521309 3.704192773 3.37018234 3.890552072 4.128110271 3.560355554 3.398034484 3.992929114 4.456327843 4.708177834 3.974943237 4.765794078 4.189151836 4.21074852 4.761098539 4.727420107 3.949304446 4.092387894 3.822744493 4.837088113 4.342629455 4.153361768 3.877153376 4.157386744 3.434775701 4.652054996 3.340046479 4.366779552 3.361201246 4.35537252 4.377643518 3.868458195 3.988477904 3.582502741 4.477460046 4.442647096 3.822135582 3.624001917 4.433879708 4.223009681 4.313821507 4.373408616 4.722944732 4.326438335 4.067774059 4.837383715 3.585228614 3.699683761 4.490920421 4.053028236 4.450007868 4.162786526 4.302164926 3.013784151 4.16716517 3.788139455 4.204192953 4.60188521 3.856868965 4.695535108 4.555520082 4.456192558 4.132417431 4.440536658 4.365220078 3.835130037 4.632661825 4.163440013 3.801771439 3.982990911 4.663728134 3.793949485 4.445159188 3.836923414 4.699959146 4.171765185 4.885551177 4.396807504 4.076463956 3.814682329 4.201972176 3.836052857 4.817980665 3.618498124 4.399376137 4.122355627 4.929409395 4.29315624 4.663354638 4.549642937 3.669799547 3.324545858 4.441408859 4.415835404 4.649878114 4.505354381 4.142033002 4.381459781 4.436863883 4.444475084 4.145200045 4.276148033 4.278051637 4.082589804 4.127488593 4.208929019 4.192107484 4.650165572 4.135328974 4.731151515 2.961342895 4.673410109 4.257098913 3.782429246 3.613121656 4.510477221 4.26452765 4.636152717 4.904683017 4.486620338 4.691179626 4.459661097 3.819077982 4.991760216 3.740282756 5.04203888 2.785235255 4.529918803 3.868256093 4.210892378 4.46946463 5.070258651 3.472230704 5.265001426 4.230849862 4.237273718 3.820685731 5.212253847 4.643910732 3.818041435 4.64304173 3.12925336 4.356430489 4.386859307 4.551006839 4.653505875 3.762843064 3.028805489 4.860588427 3.826419728 3.817281611 3.758577168 3.801144328 3.583683632 3.814659739 3.705067035 4.589866161 4.800213113 3.493052472 3.742016483 4.719003595 4.09790942 4.654825112 4.066664647 3.316518099 3.063257529 4.000521386 3.972275628 4.162260519 4.175203154 4.294818591 3.421239062 -Asp-Leu/Ile isomer 1 3.565668774 3.852858721 3.879880741 3.564682686 4.710113671 4.55116975 3.695178945 4.247001836 3.712261505 3.984288604 3.917378711 3.890765125 3.543724766 4.651064591 3.815146983 3.815150555 4.068184736 4.371105896 3.971377582 4.027466676 4.367170491 4.042295574 3.741666754 4.20102811 4.342835787 4.17420322 3.928458608 3.862280392 3.926513607 4.108852971 3.141985003 3.813761785 3.862874137 3.70531895 4.100139266 4.042578133 4.525508703 3.293875357 3.728479278 3.340645139 4.114004173 4.141048104 3.748848423 4.259877333 3.85133015 3.860894187 3.809091709 5.000292871 4.004028331 4.048112186 4.141997227 3.903943729 4.009746701 3.834078372 4.002027785 4.592409056 4.566161975 4.195677039 3.934984005 3.859685942 3.91713235 4.403929362 4.63108006 4.121769264 3.972122401 3.94123585 4.694467634 4.076473356 3.384724329 3.969896253 4.124555754 4.291495743 4.765049305 4.141516197 3.975304583 4.245336409 4.875945003 3.726321077 4.171078224 4.230344651 4.212779208 3.973315251 3.868219335 4.123885322 3.920136962 4.927573182 4.219414687 3.784140926 3.901462252 4.038136044 4.165447326 3.818607677 3.68906972 4.510378185 4.056725798 4.075731584 4.053874021 3.707928961 4.474975908 3.818300052 3.699826327 4.165658245 4.03244344 4.022639945 4.88659712 4.050419195 4.530303813 4.469849496 4.179626044 3.921154671 4.961601481 3.884401118 4.157084837 4.216008004 4.652233087 4.232467837 3.836656716 4.141358736 4.123154774 4.025848482 4.381283996 4.175604194 4.090184257 4.699098933 4.03508133 4.135397926 4.577443327 3.797894568 4.215903052 3.680372332 4.066493499 3.800412066 3.372450565 3.981373093 4.609121014 3.816721903 4.021385826 4.000504561 3.703968365 3.95054076 4.298913351 3.647205701 4.037576423 4.173639156 3.911102059 4.066479134 3.98300268 3.885493305 3.659256499 4.036201065 4.036954205 5.120696665 4.058174439 4.737363926 4.484840651 3.837492837 3.740334327 4.433068664 3.772521236 4.896140479 4.0876658 3.919413562 4.328491435 4.025887167 4.295420364 4.300190048 4.201247821 4.107287571 4.275025827 4.006199322 3.996979792 3.922636647 4.363835025 4.764535508 4.575252543 3.952925794 4.391519259 4.158483171 4.728968298 4.136253342 4.311798309 3.972396626 4.506540521 -Asp-Leu/Ile isomer 2 3.706871339 3.624546933 3.965623198 4.000451202 4.414011612 4.417868913 3.926281369 4.373926222 3.776043883 3.943840569 4.018258112 4.107890767 3.812856871 4.850653033 4.118653056 3.951648232 4.17634634 4.336134102 4.086947335 4.174920658 4.206159456 3.839588468 3.838091939 3.774794379 4.424306609 4.068697118 3.991201398 3.927249755 3.975678213 4.096829416 3.717738044 4.08720699 3.978199671 3.829827008 4.244810982 3.722758237 4.358897813 2.888968491 3.703995527 3.113823624 4.079282303 4.308543763 3.747755945 3.669481017 3.725816666 4.035794707 3.986643078 4.940684113 4.064290762 4.202395404 3.937180612 4.200793944 4.026351442 4.153677293 4.173021887 4.271588038 4.486748851 4.114267113 3.838477101 4.078585282 4.006863725 4.594237645 4.46734983 4.326851716 4.033240294 4.193687642 4.522540873 4.386367131 3.542078022 3.979116399 4.118695498 4.372080404 4.992845647 4.489498235 4.359552695 4.147894681 5.012787229 3.658377754 4.201652414 4.292739568 4.27436741 3.954752559 4.248874232 4.492568735 4.320705664 3.151811925 4.265401269 4.076708912 4.020827518 4.142647366 4.125959881 4.07397474 3.972311304 4.564086403 4.265608214 4.227685179 4.131203988 3.978804567 4.590706577 4.242005483 3.947424393 4.336738485 4.180743873 4.144285582 5.154738984 4.008042955 4.404008875 4.481038822 4.279735464 3.962647071 5.046257244 3.836530257 4.011987968 4.180965881 4.853802492 4.143705998 3.505481722 4.120745236 4.198926784 4.326126935 4.307231424 4.317457612 4.344214192 4.832598033 4.374042843 4.180790859 4.495129722 3.661583344 4.06167621 4.150130119 4.284320457 4.081154259 3.630340493 4.036323557 4.713451898 3.99969989 4.184397041 4.273654916 3.70245369 4.000713807 4.501107852 3.971856299 3.960902201 4.39581004 4.080190148 3.908680386 4.091280842 3.932113042 3.752674945 4.057436382 4.449644361 4.957834805 4.194465225 4.902219052 4.41444862 4.109762702 3.850032506 4.479903996 4.019826802 4.766977621 4.355627759 4.0585683 4.137688213 4.163805445 4.337484871 4.12689227 4.239724642 3.826000674 4.363848699 4.176335656 4.132540582 3.519265279 4.47109615 4.780943674 4.408686361 4.035515208 4.136306131 4.032060219 4.463467627 3.775633 4.188471972 3.893531384 4.435022419 -Aspartic acid 4.262678588 4.27890607 4.225658276 4.476138406 4.460985917 4.545151204 4.522560646 4.475431781 4.209005592 4.180046318 4.16005695 4.421468273 4.388748702 4.352549399 4.12847357 4.184901912 4.549570048 4.173367078 4.291628454 4.319294546 4.242974259 4.259141715 4.216203577 4.348494736 4.338907201 4.053885537 4.339563874 4.446828294 4.230468175 4.277251954 4.171742446 4.614364493 4.470460386 4.092219862 4.538531438 4.440638407 4.236447442 4.411835682 4.233530765 4.08053554 4.235126923 4.192090111 4.142023301 4.302988382 4.05993043 4.20311412 4.422863583 4.324107669 4.533188105 4.475691705 3.871185851 4.34693586 4.341414804 4.323692961 4.487166077 4.234884194 4.216099462 4.207946943 4.303327018 4.325777063 4.509128858 4.328850097 4.224161426 4.335450004 4.486595736 4.290737374 4.490959188 4.29221377 4.225454829 4.278241644 4.405711668 4.359199699 4.595918928 4.587219 4.518146248 4.056587259 4.346690826 4.570292038 4.5259927 4.576586703 4.254662413 4.124010963 4.239099427 4.315199583 4.711455609 4.153856419 4.279177642 4.226742308 4.404647306 4.291688178 4.638932106 4.605944549 4.559172176 4.210165073 4.576131356 4.312549268 4.234737402 4.413174352 4.265497187 4.332071799 3.866636308 4.231928417 4.915587273 4.249946359 4.459828386 4.377559771 4.450261176 4.269753269 4.498859457 4.228849685 4.004985119 4.346706299 4.175066701 4.444966647 4.272671792 4.244531312 4.32861028 4.196503719 4.380912731 4.359964115 4.786543151 4.396605937 4.480341736 4.401546808 4.375524749 4.447226203 4.246014008 4.014349561 4.635260126 4.286113297 4.361436832 4.38005068 4.449588134 4.640204182 4.527806506 4.466498315 4.843512409 4.516375168 4.294984946 4.223742001 4.571174066 4.371175862 4.294453514 4.703905493 4.136668234 4.227950601 4.513499728 4.178149554 4.501025752 4.199546208 4.536350628 4.222118861 4.363362636 3.916198355 4.455878819 4.306149769 4.211902141 4.177757851 4.673196987 4.45218755 5.123631332 4.676638966 4.474865255 4.362297828 4.393770634 4.190091261 4.624370162 4.40069831 4.603209731 4.292025286 4.547317657 4.207222119 4.317516645 4.355591746 4.550290357 4.336649953 4.445650063 4.232604644 4.30997219 4.11302481 4.485478391 4.70388769 4.334297331 -Azelaic acid 4.419660232 4.331719762 4.105070118 4.017998931 4.320763456 4.641621515 4.262313325 4.34990778 4.389703026 4.222185372 4.306394913 4.374646182 4.107936812 4.147555437 4.201008048 4.401241876 4.101307687 4.203287108 4.323311856 4.487467672 4.44045598 4.452312734 4.150352842 4.519542455 4.403604916 4.400391065 3.989788573 4.323622693 4.356027191 4.105954576 4.35940848 4.181051397 4.069764588 4.178494823 4.141146987 4.284864347 4.331312311 4.256817435 4.463386649 4.159199057 4.345699881 3.698767227 4.093100102 4.207550656 4.721755879 4.276077494 4.143047123 4.589065698 4.247882546 4.371381938 4.364179692 4.120640136 4.135903267 4.370939023 4.483516694 4.300111225 3.941153425 4.416644324 4.143491019 4.269397079 4.533601528 4.19649434 4.368681279 4.220039485 4.369163352 4.044670291 4.800372446 4.125515535 4.114989694 4.407166225 4.302774187 4.239096951 4.265364148 4.491942289 4.539127651 4.387055684 4.070967586 4.508752278 4.484295378 4.643155318 4.101326045 4.127072916 4.351271653 4.380788342 4.14424422 4.353895492 4.194090304 4.305856519 4.245866724 4.040592761 4.570818987 4.62785576 4.431849101 4.586136348 4.446081199 4.301660938 3.923391335 4.271342995 4.423573291 4.587418138 4.170117976 4.468548523 4.503531248 4.381739417 4.326455394 4.470403848 4.344235214 4.141932499 4.257674802 4.511958132 4.084455224 4.031856152 4.637826906 4.275478332 4.43418192 4.526503455 4.268179272 4.318364802 4.308437288 4.426720973 4.623934797 4.346621361 4.268121756 4.280747466 4.69574173 4.3700352 4.181502731 4.557527886 4.209768007 4.180687626 4.199458399 4.890517736 4.622861485 4.405156382 4.195085295 4.619560347 4.352824423 4.601985619 3.945949999 4.631015106 4.17023225 4.223275026 4.62956488 4.834159251 4.35031656 4.529758367 4.78124723 4.639058245 5.229402349 4.497989891 4.419110774 4.305716213 4.057833853 4.252920508 4.648325263 4.667371532 4.572165234 4.071090688 4.731201764 4.961390875 4.524943152 4.327350087 4.481196266 4.341893765 4.588261689 4.321770124 4.395138059 4.082017183 4.882619869 4.581508888 4.201957402 4.305869926 4.157323655 4.342689116 4.412465439 4.342145722 4.241601737 4.272858673 4.550879203 4.418736326 4.72833252 4.704840337 4.483361327 -Benzoic acid isomer 3.86724466 4.830235949 3.371990466 3.724524736 4.593359452 4.475129634 4.404544358 3.80062009 4.033450942 4.023628658 3.560339441 3.646274254 3.793879755 3.960548607 3.882868265 3.8635655 3.982092479 4.436322357 4.60386265 4.229187283 4.557374199 3.934060154 4.363889045 4.668904859 4.04891203 4.690739606 4.247815988 4.668330869 4.328234534 4.269418328 4.126810437 3.953518079 4.172779268 4.412426553 4.402854078 4.613616504 4.641340405 4.796236726 4.471869267 3.941671015 3.84752572 3.208036698 4.184019866 4.452500648 4.372227003 4.169460637 4.150183071 4.549424457 4.032104265 4.214544995 4.569496073 3.688317021 3.10834869 4.352049489 3.311666784 4.141733121 3.918299997 3.780964142 4.320744376 3.982892553 4.64091688 4.373228446 4.261552223 4.097791803 3.670795474 4.396242491 3.813919078 4.020934002 4.385199217 3.905886402 5.086390448 3.724151855 4.489522484 4.200350954 2.669142529 4.301504613 4.208046126 5.141530156 4.488399492 4.254552479 4.316057597 4.643682878 3.745287505 4.451565957 3.548559987 4.227813502 4.315464425 4.496455658 4.368432829 3.535231191 4.032376879 4.124530226 3.62282921 3.860836217 3.434918057 4.17323652 4.126421038 4.301570983 4.473973934 4.176522406 4.402001114 4.103008308 3.696582161 4.161921504 4.214459269 4.476052273 4.661613675 3.953317719 4.264990228 4.626789052 4.473180378 4.440875392 4.337777773 4.24962481 4.190775428 3.503913429 4.806539772 3.897503877 4.452618883 3.660979183 5.055403905 3.629918612 3.943102669 4.136504923 3.652830768 4.060649065 4.363713269 4.68421532 4.192297426 2.449092304 3.927857274 3.916519596 4.758298107 4.419456818 4.441205202 4.342806485 4.218735428 3.368612825 4.261675296 4.210204621 4.361808051 3.258098474 4.313564459 4.447919526 3.777895684 4.738342435 5.045063367 4.252196229 5.168784964 4.197642957 3.449174298 4.043354508 3.500282664 4.491693476 3.833926081 4.244741652 3.387502428 3.990363047 3.783901796 4.957046302 4.920768214 4.230361223 3.839495619 3.466690619 3.317370441 4.045105026 3.684199563 4.930841987 3.64351065 4.297384713 3.412949662 4.785542698 3.871249626 4.058759109 3.869914287 3.713925336 3.618887388 4.726480066 4.417195207 4.943446055 4.531173371 4.776084194 4.631228479 -Chenodeoxycholic acid isomer 3.507941373 3.925771282 4.765679443 4.058410296 4.379708577 4.120224127 3.713847835 4.360354173 4.70760252 4.371437718 4.27336953 2.635281076 4.415442258 3.746504059 3.802174877 2.543100077 2.050700108 1.969647326 2.99768978 4.977562388 4.212606734 3.592982452 4.016928271 4.625848014 4.322543156 5.047045003 4.280442043 2.08903272 4.259786714 4.520288061 3.698278591 2.673198735 4.633860086 3.361460273 4.176894861 4.599913917 4.999576149 2.260693586 4.516827233 4.256867249 4.629254177 3.626356199 4.165334488 3.933252123 4.401083492 4.583573701 2.709789331 1.868952991 4.949901481 3.822191682 4.324816063 4.022703291 3.439310479 4.634524877 4.216094988 4.231859147 4.66647178 4.400668609 4.513140044 4.31195068 4.779355657 3.459720144 4.237240773 3.643603003 4.759696528 4.941188179 4.433579349 4.351944897 4.315998037 4.326456911 4.308246047 4.637071202 4.69218283 4.152005115 4.614292535 4.285853895 4.825621342 3.711659733 4.299844425 4.855587231 4.547221837 3.372626063 4.412995466 3.548617223 2.927091707 3.505983327 4.364590849 4.370660733 3.163967297 4.869475254 4.022382898 4.020379844 2.078041361 4.181789065 4.469936972 4.859991764 4.217793675 3.898650489 2.263610617 4.409587896 4.578269647 4.633729693 4.1883254 1.87319865 4.598833968 3.929685241 4.348302926 4.605760213 4.484275799 2.296821172 4.638026402 3.109039778 3.651418988 3.391045109 4.527867005 4.386992653 2.730485859 4.470469116 3.054544728 4.254628892 2.385672231 4.13386674 2.294196072 4.865618394 4.931505145 3.891391195 4.235427371 5.321327365 4.692607582 3.929578822 3.747802977 2.189379061 4.798063828 3.611876977 4.38822091 3.470181968 4.288691587 4.435782236 4.61284713 4.631626184 4.341863664 4.014778868 3.793060081 2.497074223 4.072061495 4.044848126 3.974251727 1.925228474 5.146688842 3.522145223 3.49403144 4.399741293 4.070313424 4.201690374 4.409887745 4.306922201 3.714865732 2.254297159 3.944242262 2.946780196 4.471536176 4.182635817 3.974935826 4.461502819 4.116024184 4.53762716 3.897607316 4.082289295 2.42103671 3.771373669 4.008274394 4.137858878 2.673488569 3.497436046 4.874294085 4.095410577 3.108550628 4.939562014 3.331501086 4.355573003 2.845169295 4.57217538 4.226315292 -Cinnamoylglycine 3.981493072 3.38145318 3.773392727 4.213982094 2.636678103 4.071693675 4.468352167 4.021831096 4.335168276 3.84517088 4.169279126 4.142754737 4.185027854 4.138618689 4.402825257 4.186151459 4.411143508 5.036492317 4.79363079 4.24198403 4.19201687 4.657107109 4.224470598 2.765067579 4.185186251 3.919484074 3.829968254 3.139920497 4.463297228 4.203553625 4.358672239 4.358932389 4.050169088 4.088081038 4.340176117 3.848532646 4.243706092 4.502075283 4.82751082 3.864127489 4.13962031 4.386215348 4.125163204 4.217052345 3.557211325 4.576291837 4.157731234 2.862549424 4.411196276 4.286959515 4.613576375 4.339227979 4.047718752 4.562922143 4.442263047 4.341079923 3.982857994 3.95864023 4.236168705 4.152828278 4.412463732 4.554884423 4.179345569 4.681306358 4.377676348 4.581915279 4.247910547 4.49246686 4.725415319 4.436272183 4.572363255 4.352343799 4.654007275 4.372625847 4.272813843 4.349168566 4.105642463 4.494268106 4.324235934 4.011180314 3.87059632 4.45573114 4.148122207 4.446481852 4.012837449 4.22899166 4.293131461 4.759998226 4.829804313 3.499708508 3.82189672 4.289494729 4.371023423 4.417145135 4.22884605 4.467948532 4.357859381 4.700377286 4.661754126 4.644376205 4.691236629 4.498077924 3.867461756 4.558512415 4.51886409 4.619495032 4.75800958 4.434091071 4.571050785 4.318337104 3.947094154 3.790356278 4.457757157 4.680595743 4.337914689 4.071425405 4.205047438 4.323923309 4.639034907 4.086533827 2.796163078 4.278473939 4.290473545 4.035656923 4.191229494 4.290289633 4.105652555 2.480299912 4.024928907 1.909413041 4.546822246 4.179494901 5.052545963 4.104876995 4.672142103 4.203594057 4.712279263 4.289812165 4.65659158 4.084470544 4.30619547 4.697303691 4.234114557 3.550354929 4.513428133 3.592831102 4.346351218 4.229610174 4.738759379 4.549610311 4.084909049 4.380632237 3.499457598 4.603229288 4.592609183 4.456325277 4.271144143 3.979528235 4.275387059 2.877957352 4.500019419 4.365478971 4.180982159 4.038244505 3.817049857 4.085993875 3.966608401 3.51202226 4.357201323 4.62605352 4.093691984 2.448281586 4.485115802 4.284985775 3.924255083 4.016974099 4.137850385 4.336442386 4.017521614 3.574428929 4.718589197 4.607571666 2.800889703 -Citric acid 4.077504851 4.418116654 4.179829664 4.21891601 4.294478657 4.386380244 4.342538906 4.504382392 4.364181148 4.3856178 4.336328879 4.214319448 4.24458253 4.379453801 4.38638277 4.229816961 4.206949058 4.007234362 4.403198012 4.355490907 4.262640972 4.401817172 4.160245819 4.238622591 4.356172032 4.278483031 4.12214848 4.249421294 4.284359674 4.428659514 4.305277236 4.582959827 4.426733677 3.989141659 4.153612183 4.326324 4.146511647 3.978088144 4.395500705 4.214737065 4.235471966 4.241519986 4.129240014 4.30572703 4.091757132 4.33469633 4.390361887 4.273269122 4.342692235 4.435575373 4.391680949 4.441500893 3.987215326 4.504239497 4.358940611 4.18108943 4.216449036 4.29453336 4.590707359 4.285538777 4.58748265 4.240657966 4.471357432 4.092048223 4.44978379 4.256149942 4.325522673 4.426666232 4.398155956 4.216700449 4.312543612 4.352312693 4.522150899 4.632509263 4.497808243 4.264470612 4.101238515 4.803635835 4.445090222 4.507573742 4.203389879 4.244376899 4.329599669 4.54621657 4.194664384 4.229358811 4.198673485 4.478897492 4.41969875 4.162589668 4.504561406 4.535043525 4.468853839 4.297846154 4.480632033 4.386634218 4.375390641 4.298979556 4.16589978 4.606823971 4.458084438 4.433566005 4.610187829 4.449839371 4.295141259 4.268788468 4.382832467 4.367319096 4.402874569 4.495818283 4.16737518 4.134919705 4.416967256 4.449627471 4.410254586 4.250476699 4.397093385 4.190519451 4.149563828 4.390926383 4.567602117 4.110992218 4.568871005 4.326483664 4.448367131 4.342656856 4.220538881 4.49454957 4.396657436 4.390698413 4.231093988 4.658871242 4.559750522 4.273189673 4.289997294 4.50213807 4.327969509 4.531107448 4.57057127 4.487136846 4.551011936 4.398514341 4.310492397 4.775140976 4.500933506 4.464731142 4.79126336 4.277375223 4.766941203 4.434689116 4.355348465 4.069434997 4.477047291 4.416940492 4.47885937 4.540242678 4.470577255 4.354146772 4.25825461 4.657387746 4.524995904 4.425918684 4.423807591 4.220249441 4.2343667 4.146649834 4.339864635 4.240285139 4.239470935 4.498277137 4.301630414 4.211137484 4.139805927 4.205307114 4.410704386 4.117727412 4.25231278 4.317697631 4.270759172 4.333403329 4.516882782 4.61094387 4.403323075 -Dehydroepiandrosterone 3-glucuronide 4.276798769 3.781078879 4.039522782 3.960037071 4.178258436 4.018968215 3.934194965 4.623505669 4.199948542 3.692954799 3.964720652 4.493531089 4.103096244 4.141067604 4.534587558 4.305692531 4.356197071 4.54901558 4.114247605 3.961314589 3.824267353 4.386985949 3.767656908 4.145823475 2.352751589 4.275257903 4.376408765 4.466288075 4.444300977 4.082227213 3.426317904 3.263286164 4.223090427 3.266308551 4.551056899 4.41694955 4.578512888 3.913795947 3.896087732 2.701147755 4.060341488 2.562186854 4.121758141 3.931054721 4.063997943 4.536004278 4.142323258 4.112047355 4.097004432 4.02244341 4.289882331 4.404824156 3.766264911 3.890008034 4.620480792 4.041278847 4.198860395 4.269503668 4.183370516 4.45957499 4.312772594 4.537418847 4.111873681 4.289976565 4.607317026 4.396042779 4.486929944 4.261456436 2.912939871 4.824696635 5.056527217 4.660268222 4.716478598 4.589009119 4.335007771 4.049710962 4.533068101 4.238152845 4.436220149 4.723204056 3.642979904 4.223197507 4.598402197 4.52839758 4.287724036 4.159411925 3.422501791 4.043958831 4.596367832 4.682379446 4.473615541 4.337666023 3.368514241 4.05741348 4.258473989 3.947929597 4.206227507 4.377585064 4.828426575 4.559011324 4.763211003 4.127554133 4.137573465 4.240936269 4.125518335 4.733855584 4.115354602 4.469567954 4.227271411 4.384356153 4.201614654 4.424910841 4.045683947 4.468709325 4.510480592 4.122238751 2.837334248 4.526852821 4.443386714 4.753242371 4.456891562 4.279848041 3.910235797 4.684401392 4.440231203 4.55350565 4.071463397 2.645389586 4.603618575 3.846342744 4.459314348 4.275986398 4.350106002 4.527922049 4.467808628 3.675637641 4.589111468 4.85519866 3.913570732 3.987763603 3.942768956 4.478996691 3.154717349 3.842394056 3.649086253 4.12888335 4.709174391 4.316752449 3.887648927 4.177376306 4.009898563 4.027277889 4.41227298 3.658139212 4.245525669 4.10177903 3.423780008 4.025636917 3.482065651 3.995979529 4.090641913 4.433671682 4.475847301 4.648027547 4.159744586 4.028173259 4.558608579 4.66834237 4.49949061 5.2370236 4.459156173 4.216167577 4.282642946 4.273579314 4.395864412 3.982069449 4.216899501 4.962730767 3.892943398 4.475482245 3.757587359 4.061018872 4.241429028 -Dehydroepiandrosterone sulfate 4.462774103 3.806104468 3.193502082 4.165680276 4.36325294 3.986996779 3.040706678 4.237767949 3.395426635 2.80571715 2.973556839 3.77167612 3.367209969 4.849470567 4.684479794 4.368515859 4.544111563 2.628914977 3.755359012 2.511892665 3.716167025 2.929191267 1.209995376 4.650028868 1.745754697 3.06543409 4.569901235 4.786453478 4.144206201 3.103368686 2.52474703 0.747665007 4.166963983 2.084833401 3.530892585 0.791734296 3.643083892 3.479545161 2.552174632 0.346039693 4.945757816 1.133210407 1.952747771 2.330401027 3.243393384 4.190152769 3.692192126 2.465526561 1.256372699 4.087392457 2.560943591 5.47507585 2.807051086 3.628604744 3.7964178 4.920367673 3.475439631 4.357577873 4.868821768 4.505226713 0.464877101 4.112521991 4.775341177 2.979097854 3.072331483 3.896636924 3.863157016 2.022925428 2.251287169 4.927737534 3.690753284 4.965086285 4.098471547 4.708469101 4.503314855 2.684088184 4.545998626 3.65545313 4.437748359 4.394655802 3.010988388 4.008899078 5.061204893 4.13886103 2.45401195 1.953983917 0.205296111 3.988508878 3.813906086 3.707777488 4.477249749 4.648108725 3.046462587 3.690242651 4.519137849 5.1733046 0.195216736 5.019899417 3.446353932 3.510694699 4.758013647 3.154688663 4.152636032 3.399446589 2.541226364 4.92704426 3.744509154 2.332051425 4.561346499 3.57022554 4.720462895 4.715345792 2.291911696 4.097627684 4.532155882 5.261171351 2.098449001 3.664599928 4.43512973 4.780002575 4.891994981 4.805086124 2.629334533 4.530957138 5.327150648 5.248427446 2.382705331 0.057546539 3.49387728 2.316846724 4.599308269 3.672655713 3.130079744 2.377536285 4.285937724 3.787358796 3.171858257 5.045323833 1.340592909 3.751056574 2.460418932 3.078672472 3.918548763 1.893434581 2.819125659 3.740268046 4.730973595 3.719944661 3.311735829 3.076664299 4.021877549 2.465209616 4.785891472 2.665612199 3.02438261 4.853185391 3.283182185 3.280061113 2.014361398 2.579407251 4.49755281 4.675171878 3.016821513 5.249820573 5.066117161 4.790910444 3.373832383 2.868966011 3.719006536 4.409156516 5.319092951 4.884747212 4.088902671 3.844311318 5.100470554 2.821026404 3.513738633 4.194823456 1.741775181 3.071345918 2.167536565 2.583908025 5.001021835 -Deoxyhexose 3.760568554 3.809186227 4.226145461 3.997356997 4.084736387 4.296965209 3.849157381 4.127491988 4.613837607 3.417551827 3.560839941 3.786335624 3.807161832 3.447998581 4.160597935 3.856635697 4.332878095 4.66252168 4.216584698 4.380411419 4.291223004 4.238279137 4.81272652 3.666481167 4.732201236 4.703935912 4.430350757 3.99189936 4.04915368 4.504551033 4.731582287 3.771718494 4.227191288 2.811917615 4.240014592 3.918430457 4.543848436 2.705095721 4.553469946 4.293614273 3.956723771 3.034497894 4.30681946 3.978471133 4.054244916 4.426937759 4.111246294 4.362523867 4.254576603 4.001677866 4.509975075 4.258775465 4.394193453 4.238967392 4.109243502 4.584278613 4.692692991 4.299318717 4.185801008 4.271784759 4.239609366 4.111442083 4.180050098 4.348285204 4.185535603 4.317112125 4.637157246 4.401406269 4.816315249 4.385098524 4.483539194 4.560590374 4.303483935 4.381171873 4.632834934 4.544035911 4.421060336 4.802983751 4.625538306 4.174496985 4.352943162 4.456902753 4.300962505 4.303691571 3.607576534 4.329142002 4.294692643 4.412638325 4.411008838 4.626010898 3.349336208 3.440375157 3.807978058 4.412379809 4.125696009 4.291631359 4.162927259 4.570754258 4.586271583 4.400470215 4.41110147 4.420855334 3.603408955 4.215333602 4.072682122 4.766518096 4.435857511 4.525217886 4.294454377 4.396683784 4.593248135 4.614804934 4.492702568 4.067914786 4.576610098 4.152063026 4.328666397 4.241052345 4.303866199 3.996685258 4.320849142 4.295031702 3.78814012 4.36435315 4.56429552 3.483083903 4.726027769 4.791514429 4.386124626 5.109249774 4.415854105 4.79379773 4.969251572 3.98918257 4.328383776 4.438974955 4.593483943 4.220451372 4.59292316 4.475351987 3.768811919 4.193401864 4.884088421 4.136397083 4.65724137 4.562357317 4.685611444 4.542884259 5.04125391 4.433384581 4.135259054 3.81497526 3.890972055 4.849193602 4.559505243 4.518003633 4.504955641 4.192956485 3.842609046 4.896459721 4.251055747 3.710024137 4.272208612 4.274836079 4.302148815 4.22096369 4.141296459 4.568607834 4.518316365 4.313603516 3.945305511 4.469963909 3.70663822 4.238006944 4.195157787 4.087620975 4.056777141 4.634997888 4.271058587 4.402391067 4.168505033 3.538183103 4.599999019 -Dimethylguanosine 4.052598091 4.269906676 4.197531974 4.350022732 4.408428725 4.310143565 4.315772202 4.497621425 4.248062177 4.385290686 4.31060815 4.439865506 4.117313141 4.238034116 4.349461783 4.267852304 4.523557723 4.177409002 4.443593705 4.249982427 4.264437279 4.315286246 4.263334536 4.368490467 4.158555509 4.053279803 4.335105522 4.416714625 4.524236962 4.447563007 3.892995373 4.306731769 4.348326754 3.870416412 4.323312776 4.132845502 4.220468862 4.120617112 4.113696024 3.995702319 4.411970414 4.103047742 4.153782928 4.142907138 4.210409088 4.323331744 4.420929126 4.301298717 4.409565295 4.38043486 4.147382346 4.544228438 4.318337512 4.445982334 4.343192459 4.289728938 4.342153391 4.251355065 4.4803938 4.321025999 4.495658489 4.342892479 4.359914926 4.509807301 4.618175277 4.525792351 4.347023552 4.407776621 4.165750492 4.472909617 4.503917805 4.224508207 4.450533444 4.688727091 4.368343997 4.077805299 4.268858755 4.339474419 4.461990079 4.507822879 4.156882681 4.288235055 4.404183377 4.473328106 4.499344729 4.190944073 4.350903492 4.349052698 4.420649696 4.388287448 4.490991976 4.41048368 4.328792027 4.149446407 4.489456219 4.489672244 4.472116071 4.452227831 4.691774533 4.528826723 4.204184628 4.374788165 4.490225441 4.436155858 4.357635183 4.376995788 4.501521918 4.3427077 4.266639333 4.423609822 3.928622121 4.236910743 4.265015662 4.382973877 4.200708016 4.145651715 4.266810415 4.246853829 4.34511265 4.438016744 4.767733324 4.29671889 4.48632068 4.341425388 4.597428982 4.442621963 4.105507983 4.140298855 4.361849439 4.282905367 4.465095606 4.381214155 4.260714789 4.618260841 4.560164845 4.299429652 4.30788004 4.252873069 4.077630542 4.192799426 4.503213288 4.257484628 4.168284546 4.486169578 3.980735647 4.181693719 4.487989479 4.068118023 4.251887455 4.294833602 4.304977814 4.425565166 4.387552882 3.975011807 4.39090676 4.444197383 4.139105746 4.221659862 4.37468351 4.392707281 4.738718881 4.507497005 4.437873767 4.383635659 4.348774175 4.257027772 4.358071689 4.484260226 4.596796355 4.466143315 4.469527013 4.051247802 4.408126087 4.313469692 4.455645709 4.408337932 4.442947164 4.517358742 4.481542797 4.237602377 4.543725868 4.547476016 4.412187226 -FMNH2 3.565083008 4.208395129 4.034408777 4.233036501 4.597363712 4.19974499 3.970691407 4.554182224 3.873713186 3.734016786 3.958395779 4.336754873 3.732100313 4.252491589 4.506793318 4.101970496 4.340524455 3.913764145 4.400011601 2.592784091 3.866454478 4.339455353 3.951149386 4.269054968 3.396649215 2.536137908 4.268475381 4.383205167 4.640872044 4.526935297 3.847653437 3.8707237 4.429443753 2.479225461 4.441108271 4.418227033 4.19061762 2.968350983 3.631480073 2.927251401 4.465081322 4.005022162 3.727870408 4.232394961 4.161865497 4.480744315 4.296695206 4.244514342 4.073333018 4.236326175 4.17107333 4.798755543 2.764623987 4.633891158 4.248045477 2.734752171 4.096033932 4.096888095 4.614751154 4.466184229 2.998210284 4.43540726 4.271288795 4.445165955 4.474167064 4.702870404 4.422856676 4.528445732 3.028079815 4.566069801 3.92724642 3.790738407 4.518227897 4.715110648 3.899335873 4.171738237 4.082420215 3.885569944 4.428287521 4.526961694 3.615976946 4.477902713 4.387443716 4.529906944 4.32881877 2.6098687 4.352588521 4.070361752 4.282696156 4.16274804 3.981768396 3.773867985 4.243990753 2.618928452 4.607593133 4.821916592 4.516175475 4.547547496 4.536692842 4.29938213 3.740287569 4.580086966 3.293707814 4.550790012 4.240547001 4.398862883 4.456629878 4.296152996 4.360058458 4.338842809 3.981786801 4.108237518 4.513641957 4.487776783 4.00457189 4.448333881 3.390934494 4.378852533 4.276945574 4.252699458 4.69485089 4.524718011 3.867898367 4.304310168 4.712737057 4.359022191 4.18511935 4.156708485 4.524617808 2.933984202 4.566067474 4.008171097 3.160981709 4.681638156 4.542660818 4.370196964 4.757255946 4.752066823 2.697363186 4.064090106 3.919573286 4.369840441 3.043694503 3.222456334 3.301555156 4.225423708 4.3129138 3.422755742 3.174700911 4.165784489 4.369309296 4.570857596 4.45759381 3.548831629 3.666590862 4.230115004 2.932419277 3.983732741 4.158114109 3.911488775 4.35561988 3.155183627 4.477923661 4.599414643 4.486222695 4.242439208 4.396911723 4.687778973 4.642563981 4.419447014 4.510127003 3.782346568 4.432969278 4.386810204 4.40141419 4.252857393 4.709510445 4.666792332 4.700792166 4.427825877 4.476774363 4.532662808 4.535470512 -Fumaric acid 3.567560782 3.840096674 4.384063693 3.416630038 4.091963642 4.012107192 3.671532307 3.840724307 4.881027453 4.009271949 3.83179901 3.802339511 3.844749988 3.722821152 3.948375326 4.03025341 4.001416754 4.680681503 3.98267978 4.378819798 4.242766105 4.244078263 4.68821659 3.771889587 4.797782976 4.904606977 4.143319579 3.722666007 3.767446777 3.908773927 5.024939027 3.983507301 4.073936288 3.697942238 3.97825002 3.812893158 4.525422476 3.822121327 4.736023443 4.15440702 3.860333481 3.662480191 3.736597845 4.069205605 3.801466619 4.290407375 4.045010884 4.096662862 3.978596862 3.558277588 4.213042242 3.998573131 4.411598194 4.163943213 3.912899608 4.510803499 5.107341943 3.876044905 4.199766504 3.762082548 4.485876962 3.944954794 4.112209759 3.776608609 3.841772354 4.183303934 4.252617734 4.065853899 5.140258281 3.938473959 4.511974928 4.811590656 4.198253839 4.208241735 4.606903937 4.548983254 4.569392809 5.020436127 4.112396559 4.073816653 4.622626686 4.183176556 4.161016879 3.975057034 3.947501889 4.091334494 3.846246067 4.689107582 4.408307776 4.436301373 4.058452436 3.754350401 3.864976008 4.105540287 4.032899586 3.992520493 3.876083173 4.830667323 4.178699596 4.806959236 4.142349942 3.900269796 3.829991891 4.069802645 3.990968431 4.345192778 4.595581854 4.266618517 4.022117896 4.2077283 4.873141791 4.790806951 4.143331351 4.094063623 4.511287966 3.988210369 4.196524176 3.935910174 4.095708386 4.193018366 4.10955338 3.853243642 4.133924963 3.975114206 4.085273535 3.91948594 5.075094791 4.617504151 4.101968871 5.241395328 4.089361868 4.640535889 5.21518482 4.173129367 4.351925828 3.87254539 4.146135801 4.205913808 5.011946149 4.609900403 4.102699737 3.991920093 5.245301831 4.134617829 5.075064684 4.528611131 4.848768098 4.710690867 5.382441854 4.432107411 4.176137807 4.038783659 4.072610148 5.054446544 4.476023621 4.662139994 5.014253699 4.409877664 4.1779154 5.462612524 4.178397702 4.034830849 4.046387035 4.020659596 3.873157913 3.610232993 3.93682221 4.212162178 4.032269381 4.134989667 3.741292877 4.086220984 3.641054179 4.078297846 3.979560896 3.951426663 4.0507192 4.356254053 4.108875888 4.459749533 4.305009784 4.154146083 4.471819148 -Gentisic acid 4.300974169 4.584677426 4.764176038 4.06266317 4.431808402 4.238883353 3.866571129 4.217908822 4.388629571 4.663981312 4.266877372 4.291444878 0.925459206 4.584132488 4.356579628 4.152886084 3.777807654 4.462717416 4.187362508 4.379184867 3.994990552 4.489944186 4.177670591 3.197646075 4.143611401 3.998708926 3.488895287 4.49213756 4.291209398 4.310998967 3.958936408 4.037913033 4.701580941 4.380518732 4.355886643 3.570932345 4.595141442 4.186372302 4.673993801 3.240354603 4.22317143 4.34362375 4.06939992 4.537082183 4.039645221 4.34576338 4.055249872 4.140239099 4.601503269 4.373333044 4.336395925 4.395472016 4.083270269 4.881782054 4.617221475 4.310419799 3.693682469 3.971810821 4.528144875 4.654841123 3.768661192 4.786458501 4.521853109 5.025644074 3.982728888 4.848774131 4.419929142 4.195207149 3.71952507 4.694076213 4.252431764 4.098580155 4.457247277 4.271601463 4.129519744 4.02609141 4.734731284 4.686301384 4.478153894 4.398400702 4.324726125 4.104525334 4.22576513 3.419782328 3.78288979 4.23034049 4.199261975 4.225005783 4.698532517 3.428063992 4.188785882 4.35534811 4.201475341 4.529711902 4.681479154 3.263892525 3.886368369 4.11201537 4.178380299 4.436971903 4.02957784 4.773213652 1.366079912 4.477947005 4.030246108 4.148919747 4.162430993 4.511599374 4.916967387 4.294664201 3.992813001 4.053692075 4.928164052 3.862644014 4.162641544 4.662465559 3.779869486 3.886963784 4.183640336 4.350930643 4.240007248 4.011548539 4.574527801 4.415473142 0.878222932 4.305325216 4.526488439 4.260930169 4.342992414 4.46895081 4.893847683 4.419042911 4.277484652 4.3533748 4.595113826 4.43884883 4.237103947 4.714395742 4.393736504 4.536663736 4.055413049 4.274321753 3.943228905 3.738522556 4.025149465 4.179311502 3.926101948 3.936766844 4.675558878 4.356676059 3.842253879 3.964004114 3.86112861 4.058941978 3.860813279 4.142543209 4.165567663 3.698324423 3.98721059 4.297250947 4.079649787 4.138448054 4.547512441 4.036246312 4.349987054 4.236659067 4.280257663 4.266744636 4.379716616 4.532161215 4.077253524 3.841269212 4.696532349 4.528242826 4.410324016 4.402729127 4.101888156 4.488183103 4.018575723 4.366776262 4.513499356 4.807457299 3.686177008 -Glu-Val 3.70666622 4.310927172 4.289508698 4.376817954 4.72188894 4.392127881 4.049237595 4.639082002 3.821355703 4.266130415 4.284175627 4.378978069 3.906109263 4.152752192 4.350452304 4.362779118 4.416866844 4.527326869 4.135738598 4.238758535 4.059163904 4.270617853 4.013038556 4.101742789 3.924571246 4.220714116 4.744405675 4.115053019 4.417116589 4.381296648 4.039283935 3.820099447 4.405153911 4.044221147 4.017472529 4.608555228 4.447626989 3.74522803 4.315010353 3.920601108 4.564197092 4.019064285 4.090617721 4.529227654 3.985450945 3.837148292 4.054284957 4.515650688 4.295487951 3.897571748 4.568120016 4.202248138 4.493703478 4.002694787 4.397870233 4.276456292 4.464801323 4.48006596 4.284473803 4.452749729 4.583315737 4.176740017 4.436546934 4.043574325 4.48191981 4.518593587 4.582609617 4.550368273 4.194412184 4.430053168 4.332653306 4.516097638 4.122816826 4.418055309 4.311167887 4.527135021 4.193220117 4.325525823 4.431114072 4.412475696 3.961759124 4.472920562 4.491854826 4.353161204 4.230446609 4.461841701 4.240114051 4.261996417 4.229056336 4.509750988 4.594264015 4.265426127 4.158068857 4.367438388 4.479172751 4.624056505 4.2117965 4.062587596 4.479710338 4.327326786 4.204462767 4.438829314 4.363576514 4.287107355 4.494813529 4.32899983 4.615795946 4.378240925 4.464453227 4.317035795 4.20294491 4.275224415 4.379870567 4.350606526 4.384260999 4.290580334 4.087801267 4.383898237 4.268091741 4.44075611 4.358408187 4.295002064 4.315325088 4.458625434 3.958149971 4.63928543 4.264634104 4.527305062 4.323019435 3.869954663 4.216087189 4.561983858 4.258991725 4.630221462 4.283141961 4.360775599 4.30971222 4.117800265 4.327466748 4.554773463 4.363406949 4.062461163 4.427888115 4.487732816 4.259478468 4.351510889 4.559948566 4.207323508 4.396105927 4.269430146 4.537192424 4.575133862 4.53503675 4.208887536 4.060288407 4.242601782 4.216701385 4.423571944 4.045791977 4.149163676 4.435973623 4.243145897 4.487064413 4.557092107 4.444706032 4.492528407 4.446077652 4.609683839 4.418081995 4.203722142 4.372006572 4.403779348 4.40372037 4.10756845 4.560273507 4.467803675 4.46799011 4.300581145 4.497071019 4.029266802 4.094641593 4.384376434 4.555933527 -Gluconic acid and/or isomers 4.288424392 4.586464143 4.096406768 4.743170328 4.614798261 4.334139437 4.334812906 4.311405036 4.302074672 4.417309999 4.492846018 4.287708199 4.069351094 4.338178918 4.244554179 4.155565546 4.455517406 4.305656617 4.286882088 4.501016356 4.633382629 4.237331943 4.333312107 4.541545839 4.363970996 4.250851577 4.229871214 4.124341226 4.302626561 4.223284005 4.27663771 4.66965947 4.437051103 3.990947766 4.410325378 4.406677391 4.289133131 4.891101012 4.59474552 4.024250536 4.30814475 4.335607668 4.465820267 4.238130867 4.152474787 4.477980082 4.775393527 4.331275942 4.315858666 4.86116818 4.306486229 4.463550618 4.255787862 4.565648228 4.098849778 4.225365836 4.464309223 3.951214582 4.294821998 4.204050582 4.520976448 4.192166713 4.251692465 4.571597715 4.395211919 4.502530481 4.382810711 4.396060235 4.297746803 4.172879836 4.648445547 4.435480638 4.334860488 4.637108479 4.419658139 4.038422025 4.319330704 4.685101468 4.208779342 4.502420339 4.093845636 4.127934308 4.16859421 4.535808364 4.673648155 4.419672503 4.140732801 4.196191326 4.333772597 4.291233588 4.79131544 4.498230116 4.181557915 4.215922508 4.339138858 4.57319021 4.529636955 4.612799033 4.919131291 4.9284841 4.471982281 4.440686778 4.615649344 4.287490778 4.262995325 4.201766817 4.54356148 4.292915998 4.369026835 4.312853392 3.857356142 4.098567751 4.645152114 4.501253275 4.126585605 4.119398536 4.511175985 4.006067211 4.728682092 4.19126913 4.784383669 4.218583032 4.547149993 4.409090468 4.51924787 4.12824995 4.338278599 4.230104604 4.403666108 4.136804607 4.492035639 4.543837928 4.421245944 4.644026482 4.823819105 4.457334337 4.693968815 4.540632038 4.515255439 4.454671313 4.490168666 4.268034809 4.538180913 4.562580442 4.488559141 4.456053604 4.957910441 4.0825066 4.871432432 4.450047507 4.351347092 4.611879918 4.301500998 4.042500906 4.746972737 4.307252959 4.202920681 4.146884036 4.55515979 4.707612866 4.960789453 4.41567857 4.30492075 4.287666609 4.258084569 4.097221445 4.200243655 4.569986114 4.752594107 4.230731381 4.115842036 4.035500892 4.018950475 4.149248577 4.255083634 4.193371109 4.197902024 4.609683981 4.444646774 4.222413604 4.686411136 4.698504562 4.655849225 -Glucuronic acid and/or isomers 4.271366191 4.701159301 4.123024802 4.593438405 4.461186024 4.461209004 4.403805891 4.311554558 4.399577546 4.496805888 4.500638666 4.164579599 4.334987057 4.376192557 3.991583612 4.186607076 4.347665477 4.486804468 4.500537372 4.378087193 4.763216754 4.262786103 4.405584331 4.436115874 4.833583028 4.427332438 4.254928471 4.191148247 4.164003858 4.211414357 4.40029428 4.652006767 4.234581018 3.925505755 4.29158863 4.63972097 4.355845373 4.791065561 4.550170283 4.536819879 4.199876416 4.352640002 4.454134858 4.284097379 4.123958468 4.313868915 4.565713644 4.2227023 4.284026971 4.804028593 4.34685005 4.31365789 4.269580119 4.384673516 4.19370113 4.400954361 4.46946632 3.930447474 4.114132741 4.161409986 4.657764195 4.110944031 4.304024641 4.496537101 4.340157285 4.460184295 4.48676052 4.351511201 4.609899836 4.194347929 4.71445962 4.451351678 4.320990064 4.509829833 4.407099529 4.274713387 4.179513012 4.728828996 4.275315177 4.524858145 4.155684006 4.134553771 4.138420925 4.52706411 4.542523828 4.353587554 4.117694967 4.221735263 4.395375484 4.441417 4.757241675 4.557190558 4.336935492 4.313678423 4.165956075 4.438654172 4.317108606 4.643222381 4.823917089 4.757124104 4.526940555 4.293017068 4.634497537 4.304945987 4.128651393 4.236591095 4.62083142 4.253793055 4.260887261 4.463076034 3.947016873 4.252188133 4.601315978 4.309012716 4.218295889 4.104346454 4.651257929 4.102027888 4.576388588 4.296127887 4.925470856 4.236317019 4.473424798 4.420078908 4.581094731 4.126071767 4.465282709 4.370626161 4.4526407 4.409319087 4.353225366 4.578216176 4.780284989 4.689984852 4.724880212 4.400270774 4.637205492 4.533178539 4.637404525 4.365253024 4.289205138 4.772162488 4.718525802 4.572691117 4.615688571 4.483896448 5.031608579 4.205305746 5.033855141 4.49037167 4.140360089 4.396103662 4.110661472 4.206002781 4.684798049 4.464536729 4.339877584 4.109274715 4.508938492 4.848693614 5.033430477 4.367734941 4.334701612 4.248635497 4.240374668 4.032511335 4.236367275 4.649372693 4.771255786 4.283868821 4.06419123 4.137905682 4.170213881 4.250849781 4.19224627 4.149106184 4.20204857 4.833398932 4.340235864 4.415464831 4.563314371 4.694615119 4.555721553 -Glyceric acid 3.928441136 4.286770493 4.273123 4.606753207 4.64100415 4.429627888 4.612894346 4.610948045 4.202411791 4.221061658 3.878630073 4.428565809 4.445767061 4.515143855 4.210898193 4.166359906 4.575555081 4.580435326 4.297340458 4.197865321 4.334587751 4.17863049 4.178598739 4.100926903 4.345698323 4.084210798 4.267958737 4.1002765 4.204520988 4.199363764 4.499614778 4.386924668 4.700949574 4.279806529 4.27608955 3.6171838 4.389084605 4.936596686 4.839891844 4.257990692 4.347674977 3.954513416 4.156313677 4.302203696 3.851900697 4.32199623 4.610968647 4.072599081 4.297140004 4.337220064 4.295564024 4.14503705 4.557721906 4.297157481 4.535912267 4.513219312 4.073307459 4.309830895 4.261370736 4.169953605 4.325160686 4.125384861 4.492016277 4.182951346 4.27418143 4.455514949 4.252490733 4.135499815 4.959001676 4.208756998 4.255658201 4.510071226 4.351455709 4.353018111 4.300336458 4.286622889 4.315764156 4.70714448 4.178419881 4.58680404 4.155225378 4.221365498 4.28357326 4.220797452 4.492940184 4.283305837 4.214136554 4.40030801 3.878930795 3.917628299 4.051372805 4.693443443 4.082046293 4.443490865 4.500135979 4.344568955 4.440062967 4.704294898 4.704993631 4.709719753 4.038714981 4.490687448 4.87576752 4.094444621 4.202122109 4.076262016 4.40792521 4.193863259 4.526814771 4.432636968 4.06035193 4.242366649 4.300016563 4.513712914 4.349278523 4.251172035 4.152005968 4.093420178 4.28415043 4.472345674 4.432557868 4.210783209 4.343636549 4.280924321 4.446766508 4.358339775 4.073934813 4.554157338 4.339725371 4.310721585 4.21488806 4.900726429 4.730866086 4.366523492 4.543976549 4.46448814 4.371120421 4.512298743 4.234110766 4.641300242 4.357193334 4.314671053 4.542279793 4.831016079 4.370132937 4.361551769 4.749356447 4.228493064 4.514822819 4.646515789 4.778158946 4.370142115 4.308389396 4.458286906 4.740605349 4.274681914 4.6164659 4.456347692 4.322446637 4.255126871 5.247732175 5.144088293 4.644289353 4.324081338 4.017114805 4.166832239 4.409090138 4.105460028 4.168033923 4.255789191 4.44799317 4.128816434 4.226452017 4.031518286 4.13311698 4.044891998 4.146103434 3.781074624 4.391660363 4.034566721 4.341684644 4.515700719 4.236870172 -Glycocholic acid isomer 2 3.536032693 4.157624454 4.298946708 2.519657942 4.743202379 3.39570504 3.371440111 4.421920583 2.503637125 3.624656055 4.147178348 4.158125946 2.648425962 3.422973331 4.483293618 2.665736818 3.505113524 2.512092533 3.383278939 5.112191409 3.272766939 4.208323 2.575356958 4.115082081 3.217045903 4.702379575 4.561483821 3.471252879 4.577166533 4.186974325 2.474061884 4.112328406 3.587844246 3.826763987 4.900055495 4.585315345 3.966187289 3.56815921 4.2549843 2.710511973 4.549213369 2.246006939 4.084428672 4.464554527 3.730727402 4.15048329 3.659977118 4.593120958 4.410260041 4.042066293 4.564941294 4.248780654 5.039407221 4.396215615 4.220211336 5.106940358 4.188273973 4.753432265 4.719703688 4.549634781 4.655360686 3.886329136 4.365732779 3.918807491 4.818029932 4.939282744 4.201920401 4.089130179 2.844922931 4.433219112 4.525999827 4.725981348 4.001099757 4.623524075 4.208678699 3.940473596 4.967101792 4.200734883 4.209750137 4.908367108 3.872810389 2.577793143 4.33765289 4.404178344 2.543490516 4.141548374 3.508112087 4.12943616 3.660550284 4.220594551 3.687523719 2.767088158 2.443559356 4.510595559 4.484435491 4.633007682 4.233395418 3.393447626 3.433010365 2.605926666 4.858259157 4.643363581 3.075541631 3.834661675 4.803825432 3.236413412 3.85235151 4.605758379 4.548668362 2.761326164 4.103823816 2.186710204 3.346652109 4.262282784 4.383628735 4.154928305 3.173874266 4.465277975 3.700816243 4.12181461 4.589971494 4.310824712 2.847264644 4.372200803 4.666494075 4.479254269 4.441723528 4.306119965 4.413075493 3.674599668 4.501349894 3.974337969 4.536102309 4.374249149 4.402790156 4.102828814 4.641836485 4.931167503 2.540533851 4.016734529 3.882649308 4.611452286 2.917099233 3.018699354 3.862667826 4.569708658 4.195328578 6.025757653 4.717900745 4.109461592 4.262823299 3.959607876 4.473052464 4.108500163 4.242025512 3.949034217 4.2055663 4.035383383 4.068856044 3.819168201 3.361419303 3.006057786 4.160477165 4.629322278 3.931442908 4.583369317 2.52265633 3.864044121 2.979836788 4.045046817 4.267926146 4.048694802 3.926404985 3.843748764 4.59413546 4.698549998 2.714472817 4.412781845 5.234317683 4.536384237 4.202485253 4.682541821 4.487952687 -Glycocholic acid isomer 3 3.467331262 4.170019176 4.04584231 2.687939091 4.763984145 3.371073818 2.494700341 4.302818389 4.45399502 4.165655862 3.527396783 3.730585908 2.629218779 3.974577013 4.802508576 2.743153524 2.656180829 2.639756175 3.542011058 5.402272234 2.433761955 4.001526184 2.580462292 4.183075561 4.532942515 4.91137872 4.161312222 2.591561029 4.393354458 4.274987453 2.624819769 3.167670574 2.525878409 3.44211031 5.054551403 4.65929276 4.194470749 2.762163163 4.203149754 2.681079551 4.338768539 2.388412598 2.502714904 3.778795532 4.125938628 3.591436427 3.984097743 2.500698032 4.518881937 4.225983659 4.682757884 4.339686802 5.162326893 4.56970268 4.178683 4.353258076 4.492312217 4.49550535 4.829897118 4.121161592 4.959909396 3.67359465 4.326996595 2.466536354 4.471239798 4.762237981 4.006352223 4.059831908 2.891283149 3.855337397 4.403548201 4.596942517 3.847451042 4.599716326 4.11146372 2.995880319 4.914134649 3.623684349 4.054143915 5.154447667 4.209719859 3.197338344 4.342324125 3.64608438 2.673888777 4.184418421 3.49755383 4.102705898 2.847451728 4.069953636 3.151155642 2.897919474 3.535559038 4.476392851 4.506888278 4.640959992 3.695300023 2.634711625 2.705573898 3.892964816 4.868357281 4.741362155 3.804761636 4.090670268 4.849567967 2.684060467 3.98536555 4.767495699 4.624236904 2.739978116 4.235944884 2.323464628 2.334232998 3.679268851 4.505571868 3.799660576 3.173232091 4.392114814 3.46296181 3.474923848 4.550923638 4.610294603 2.946620374 4.148855703 4.267692032 4.509845676 4.237966062 4.153686941 4.634871583 3.476856256 4.31635168 4.048111723 4.626485841 3.582603081 4.234639337 4.001699954 4.989873042 4.858925268 2.633326774 4.320459742 4.623435508 4.78853966 3.994614008 3.813997328 3.850859237 4.628223874 2.919864842 3.365408732 4.596921597 4.022860408 4.653440735 3.325230069 4.42447248 4.328408788 4.32751312 4.30098646 4.001387705 2.465031453 4.178630302 3.025340403 3.391410045 4.116948408 4.131858156 3.741293737 4.22360699 4.418004585 2.516043568 2.581272632 2.964046324 4.151510187 4.024158064 3.343212416 2.479626288 3.055575302 4.49018465 4.406945093 2.687871809 3.945995402 5.960429978 4.445126639 4.082619463 4.560025299 4.427960683 -Heptylmalonic acid 4.299341699 4.587916986 4.245114639 4.101908743 4.270874337 4.417991574 4.389124895 4.433952209 4.023465338 3.178928661 4.334173906 4.085223134 4.12631072 3.976001645 4.317494727 4.260280913 4.353529838 4.372408327 4.387316136 4.096800815 4.348361642 4.575197828 4.279671433 4.302046194 3.968492364 4.259355149 4.488639946 4.210616387 4.553557477 4.267628155 4.258225225 4.165941408 4.138713958 4.128371814 4.386588411 4.128157269 4.204054638 4.070802904 4.189612456 3.871673193 2.810881009 3.917182417 4.225714769 4.12660887 4.122921351 4.217599113 4.038259209 4.316820062 3.92937153 4.34567719 4.200202588 4.21874852 4.383751316 4.320500946 4.384915425 4.266910187 4.243456253 4.268981923 4.154994917 4.367063825 4.579474298 4.15440187 4.282061347 4.393613461 4.094841008 4.694408792 4.482884297 4.354927869 4.145848602 4.379481338 4.43351869 4.084361267 4.382022154 4.523537809 4.330448318 4.014939866 4.280868336 4.447454727 4.520675798 4.763367 4.137858374 4.36968073 4.384717857 4.290442682 4.336049154 4.306504961 4.135101302 4.430871761 4.002378762 4.380132417 4.322680735 4.729687254 3.921150585 4.533774511 4.389253474 4.308995579 4.315712146 4.302363603 4.65561906 4.253077044 4.446069206 4.403475926 4.407114925 4.46916994 4.447080367 4.383714826 4.33772838 4.342121246 4.386683226 4.586079446 3.92659341 4.030748056 4.501346433 4.442128437 4.167966127 4.426717505 3.93526222 4.280209598 4.400839445 4.287299163 4.822050529 4.280223497 4.300257928 4.197441025 4.39458742 4.363714115 4.366069656 4.369664727 4.406489142 4.265505322 4.46858944 4.551488409 4.457948422 4.635960338 4.381154144 4.441256531 4.625869451 4.586694526 3.830120094 4.547904731 4.203003359 4.357710018 4.215141513 4.704270183 4.490997194 4.511836712 4.773444499 4.288127062 4.739196982 4.46211346 4.375795785 4.252357671 4.233088587 4.372344159 4.435643736 4.256285744 4.265061084 4.210479466 4.536633127 4.537628515 4.676421216 4.370838851 4.54567416 4.247712169 4.655694544 4.446052547 4.538551442 4.673979925 4.886256786 4.31906369 4.307278845 4.344951304 4.306520411 4.033535609 4.392998165 4.313706179 4.46248253 4.464805334 4.315697852 4.568915849 4.203649774 4.68775279 4.641594557 -Hexanoylglycine 3.700494627 4.288871652 4.154404935 4.076289465 4.575927515 3.904992197 3.877884894 4.230920953 3.912197505 4.273305742 4.04434945 2.993146422 3.84732681 3.773504324 4.685415827 4.26524319 4.055709818 3.874207291 4.721702794 4.721865525 4.074654967 5.165928117 4.217471496 4.759010737 3.440134915 4.036433773 4.111448656 3.696996627 3.828093211 3.969416085 3.371515451 3.893078862 3.924494652 3.744384645 4.299485384 3.825071824 4.292822345 3.472324466 4.060129116 4.02139235 3.602056594 4.019331842 4.452872236 4.058684176 3.704841558 4.113694448 4.243168488 4.291987266 4.093927531 4.42962114 4.231859965 4.41308139 4.127127886 4.590475637 4.164126598 4.239903169 4.263443759 4.095233506 3.948729151 3.630245817 4.390515629 4.531417942 4.127467131 4.382605722 3.641129253 4.667126208 4.499317776 4.100654988 4.331412623 3.825943385 5.050810051 4.424137617 5.023901082 4.627349096 4.425803649 3.953190556 3.800013717 3.387310875 3.98224588 4.160874031 4.025227766 4.240543744 4.413778962 4.427210559 4.499488755 4.400583094 3.654638749 4.671665856 4.149785773 4.056785881 3.854814709 3.874020972 4.126766339 4.731710777 4.264126464 4.485543686 4.086891547 4.596189218 4.379696931 4.558138326 4.535314492 4.394477612 3.946615262 4.464555803 4.203129498 4.609836496 4.584734376 4.379476498 4.115377816 4.173452852 3.860464301 3.853873629 4.106562063 4.768727148 4.219198021 4.032664636 4.162961393 4.356278414 4.86248789 4.269870265 4.621240262 4.246288764 4.130236692 4.195049429 4.628061846 4.041258601 4.430404415 4.198708588 4.415141749 3.762758065 4.677546029 4.298691096 4.523061592 3.975102972 4.418691095 3.929631039 4.257038095 4.594092916 4.579044601 4.07388784 3.942673155 4.192940523 3.838638669 3.985651255 4.281830481 4.534500588 4.518562277 4.567908445 4.100328869 4.176395675 4.336645865 4.746218793 4.271558047 4.314564898 4.132986243 4.296508856 3.896188465 4.403554337 3.776969919 4.072859857 3.943616844 3.915657387 4.110123161 4.993007277 3.939471184 3.850110737 3.984209632 3.819836878 4.120613502 4.762192373 3.85077852 3.743866422 4.082495999 4.169428674 4.247367805 3.701030497 3.782027769 4.363680085 4.333121886 4.719125891 4.829008954 4.236023979 4.450432172 -Hippuric acid 4.281181406 4.274764926 4.030600936 4.4377587 4.105510329 4.297233813 4.362889394 4.210852492 4.324765336 4.328093819 4.358286798 4.242481939 4.235294745 4.374712297 4.39645747 4.205689469 4.344658945 4.229599057 4.440386625 4.41045519 4.328135438 4.28950172 4.389438315 3.618722405 4.546502642 4.27928942 4.260910723 4.270060243 4.298188292 4.138378854 4.365884829 4.348309997 4.187430215 4.210255226 4.301518791 3.994188744 4.472814133 4.556826429 4.662422262 3.890562992 4.301730957 4.057448074 4.21002059 4.355647617 4.045400853 4.329895602 4.322173362 3.834974431 4.45184378 4.606589789 4.388172638 4.151875298 3.999333439 4.304840899 4.216879626 4.40497743 4.224938416 4.087002099 4.211363835 4.237846424 4.503335486 4.268106624 4.733404738 4.356578299 4.540218616 4.193280808 4.319896168 4.48671195 4.482043682 4.178296434 4.660852766 4.20366686 4.310835914 4.286814768 4.10728861 4.291238889 4.380042706 4.922998331 4.478193264 4.270458553 4.319780156 4.392282318 4.226292111 4.408696132 4.331386823 4.148944199 4.274367842 4.617327952 4.552965506 3.893501845 4.614562993 4.884670776 4.407130077 4.220684568 4.228891984 4.327189976 4.36006739 4.409281652 4.484422172 4.69733527 4.539179502 4.475007184 4.315367934 4.374963685 4.371871127 4.287049949 4.589736242 4.489876183 4.448628035 4.640588131 4.188972462 3.996302392 4.790488834 4.276373806 4.435834282 4.23276951 4.685424215 4.106025464 4.25233276 4.159998736 4.101688019 4.242501128 4.559037747 4.007443418 4.256428672 4.281113631 4.095520474 3.924342946 4.128061232 3.889590709 4.151648869 4.285397077 4.728645432 4.741148141 4.585295007 4.533389542 4.382599634 4.363833136 4.812642141 4.593856163 4.846698618 4.302381024 4.520806167 4.373805782 4.402355933 4.170850464 4.698599386 4.08915133 4.946422722 4.427300849 3.962706786 4.260480364 3.748521079 4.453949385 4.578057907 4.569995861 4.291736306 3.826629402 4.499493406 4.605220817 4.836919162 4.535375651 4.13720766 4.048475513 4.258218387 4.113680538 3.943688485 4.514435711 4.640780843 4.143918073 4.072874384 4.35791414 4.256345532 4.148999488 4.134123407 4.194779022 4.254028219 4.539702312 4.099636862 4.351963388 4.456370849 4.751454705 3.896687817 -Hydroxybenzyl alcohol isomer 4.238095945 3.602193865 3.948782363 3.368220034 4.324214366 4.043064848 3.778587616 4.278639704 4.578267158 3.88599815 3.910158559 4.149224738 3.83544383 3.636450775 3.920965394 4.055184269 3.967744016 3.95438243 3.840417028 4.615547066 4.075727845 4.111320633 4.011566708 3.826437949 4.242439967 4.385580069 3.647015945 3.903041839 4.416234287 4.206459426 3.981062813 4.34793272 4.136204117 4.054272057 4.26208997 2.618565082 4.154186878 3.785708712 4.46076539 3.996754115 4.468887035 3.667304739 3.672568761 3.769788931 3.57958633 4.490505476 3.817725974 3.920914438 4.990518828 3.805283938 4.265493802 4.196331358 3.884832901 4.333636998 4.14591893 4.418813752 4.155670063 3.924153826 4.814997891 4.535243211 4.231423076 3.78947273 4.723121412 3.976255353 4.333769207 4.059959077 4.289629231 3.910171146 4.156976673 4.01458566 4.269220734 4.31459281 4.114280729 4.432281478 4.64705089 4.404234273 4.603482331 4.267855985 3.977068906 3.933572706 4.214823939 3.881594303 3.653798241 4.32665794 3.750840076 4.325983718 4.912840068 4.542411988 4.613574103 4.195678046 3.945161317 3.721114131 3.966845221 3.872586236 4.219960639 4.496731561 3.898041059 4.882479632 4.42627767 4.328235308 4.294927583 4.630495646 4.25622935 4.133590699 4.162605733 4.372019817 4.287660371 4.479711336 4.174157489 4.120745738 3.82068464 4.245268805 4.070527458 4.036357352 4.638982812 4.074242087 3.818249513 3.599702831 3.971269738 3.46108935 4.036540915 4.516148364 4.612132391 4.468767731 4.303020879 4.115533454 4.650413816 4.19214737 4.218245071 4.063104951 4.393212353 4.406739821 4.371388454 3.847027409 4.659754156 4.20053985 4.297973276 4.40761158 5.525149578 4.182043465 4.322445192 4.099210001 4.268751616 4.443693583 4.184085991 4.233128083 4.619077472 4.450312072 4.49148768 4.765013638 4.18336194 4.311638131 4.034342256 4.141411593 4.197153012 4.166333722 4.374668288 3.901828407 3.642516999 4.252584517 4.457777181 3.623378123 4.245376308 3.907968699 3.73256083 3.990035382 4.13804275 4.039730651 4.070395479 4.458161978 4.007137476 3.868736136 3.870190818 4.187933308 4.223019968 3.973337482 4.373276529 4.17072504 3.988192913 4.114129541 4.236625508 4.189598627 4.550228372 -Hydroxyphenyllactic acid 3.959217417 4.7746982 3.457264319 3.805230444 4.567749234 4.413443475 4.398338756 3.899031787 4.182781481 4.052861502 3.701510177 3.727090801 3.832110389 3.945884164 4.001123201 3.93428456 4.061211166 4.452515919 4.651141269 4.221234657 4.551629486 4.014022002 4.347069881 4.607224561 4.140099182 4.623355189 4.229334657 4.610683883 4.300694283 4.257820381 4.196057652 4.033600172 4.190181129 4.363748239 4.36225888 4.529039362 4.58501606 4.721550016 4.48959368 4.031103382 3.887439925 3.421020593 4.209418663 4.399725994 4.344333961 4.233509276 4.196792095 4.46755515 4.057574804 4.237395496 4.512004238 3.728033819 3.203497905 4.328205079 3.501965065 4.175298261 3.96565232 3.880560295 4.33875911 4.003871643 4.612304589 4.336677673 4.282635551 4.047371866 3.778759797 4.369080432 3.951525215 4.112165721 4.409239866 4.004693373 4.986103581 3.88109775 4.408585254 4.225526661 3.201573806 4.27269161 4.190592708 5.077770746 4.44546873 4.287048036 4.288975789 4.541632632 3.806530397 4.403872445 3.718781541 4.298385818 4.279111453 4.435975955 4.342274794 3.669728066 4.055568739 4.270918034 3.77441146 3.899089252 3.607303096 4.20983163 4.151141669 4.290911369 4.457272827 4.208096346 4.338810266 4.145108336 3.792040108 4.198380221 4.170382368 4.466278666 4.586087143 4.012170362 4.277405452 4.562791765 4.407174915 4.395096692 4.316153913 4.261480471 4.14413833 3.634536583 4.757604108 4.003506306 4.410089439 3.781970132 4.968567493 3.797772595 4.079334447 4.09508471 3.745488717 4.053733869 4.335520026 4.609481364 4.155458247 3.339208362 3.996329249 3.983570608 4.74241778 4.360508239 4.407460709 4.266838128 4.281466815 3.462959414 4.29828428 4.223274125 4.378904878 3.402341252 4.387389769 4.499347989 3.862868802 4.648858889 4.977407635 4.258109138 5.093650954 4.190659695 3.598162996 4.093556916 3.690273805 4.444775963 4.035539612 4.211078784 3.60366961 4.031757488 3.953881579 4.932062447 4.902649063 4.325015164 3.961916218 3.655265521 3.477494018 4.067113425 3.748321748 4.847839447 3.844473841 4.281623768 3.542234664 4.720023914 3.979118095 4.135740449 3.923872798 3.877114564 3.662919671 4.687393606 4.39528041 4.843950551 4.546663495 4.766393928 4.61182424 -Hydroxysuberic acid isomer 1 4.144705403 3.914817917 4.118942163 4.016531806 4.513976916 4.522243053 4.285403698 4.342154264 3.924279126 4.366647384 4.469864155 4.976970144 4.162378033 4.049386125 4.240019565 4.334291758 4.542278478 4.389010605 4.138563572 4.438416093 4.498221059 4.303678684 4.221448876 3.988971473 4.435946462 4.241119434 4.262258144 4.79386579 4.488099749 3.945453277 4.393734888 4.397420668 4.301083657 4.380994205 4.127391755 4.204329514 4.254143488 4.44695043 4.522612738 4.381412852 4.299224006 3.990272339 4.394347075 4.040006973 4.567255087 4.435613289 4.400651854 4.212317152 4.542814939 4.375791888 4.329849213 4.359914932 4.458373621 4.543850609 4.11412778 4.447103472 4.20010677 4.538600054 4.228280646 4.325472577 4.252069179 4.220340693 4.351665407 4.3391945 4.023619504 4.489888042 4.523369458 4.20941117 4.194560521 4.249973491 4.361839662 4.005542959 4.648201559 4.56740739 4.081715484 3.848746942 4.26332104 4.124255829 4.460454156 4.827310291 3.995318425 4.229915118 4.291741862 4.610505536 4.647926358 4.868524459 4.306128222 4.257802822 4.21039602 4.58510712 4.60761948 4.639673641 4.077559092 4.409509612 4.711504573 4.776768461 4.126365396 4.93785731 4.456377159 4.556379124 4.541253146 4.192737214 4.559415523 4.296264528 4.140275927 4.299546615 4.115155954 4.381814031 4.24598474 4.379393303 4.347555355 4.085712798 4.860704482 4.45000418 4.254892161 5.085366473 4.269422264 4.103345178 4.335497007 4.616897702 4.650494624 4.36560137 4.357906847 4.19802683 4.246297818 4.304997199 4.580731277 4.383417485 4.153042026 4.193249037 4.532266672 4.210513682 3.877898772 4.41164339 4.553296486 4.392118999 4.255983333 4.245322848 4.375085662 3.501977743 4.11019149 3.071583994 3.923260626 4.251076891 4.470506744 4.150614595 4.652168676 4.312681933 4.581145079 4.319989308 4.123947159 4.698161147 4.258927502 3.898712888 4.282024265 4.150906295 3.804466045 4.475388248 4.275965071 4.427164904 4.597372388 4.447296374 4.269894533 4.885277779 4.668776693 4.038633134 4.296337821 4.311152862 4.769922833 4.330749606 4.32679194 4.05391565 4.559818415 4.063704921 4.851577771 4.229145143 4.338693741 4.20890346 4.325720566 4.55024814 4.458826922 4.683903096 5.206982705 -Hydroxysuberic acid isomer 2 4.295284686 4.351691984 4.050347912 4.476785326 4.474938192 4.145573966 4.098720809 4.632852997 4.448490639 4.39266973 4.312070036 4.109924286 4.219913588 4.19746051 4.592835007 4.327363558 4.446781103 4.636442485 4.355988418 4.409273441 4.483293525 4.489180971 4.196126612 4.267684629 4.141754605 4.130937904 4.209138076 3.754969139 3.764841597 4.207547204 4.096144918 4.259630436 4.124115295 3.927281919 4.183801393 3.832349421 4.299320282 3.783795559 4.2381878 3.96431657 3.111441418 4.162554788 4.260495207 3.82777952 4.173838719 4.212833395 4.274637707 4.48498412 4.508967048 4.528003039 4.251809614 4.616091079 4.283540389 4.189354995 4.476456189 3.082213857 4.221298851 4.294973349 3.226830641 4.158236387 3.568805272 4.326496164 4.241551292 4.572082909 3.973012405 4.594610387 4.543973286 4.112547206 4.019009756 4.150066567 4.40633231 4.628981905 4.693255718 4.92929413 4.296871725 4.101882673 3.812234114 4.507406599 4.338383646 4.823838229 3.478325135 4.083768262 4.449974878 4.437978499 4.963801205 3.795648629 4.06659559 4.327182723 4.071588258 4.532926992 4.645986412 4.465882332 4.163032797 4.536827574 4.753183221 4.986176411 4.415358637 4.520882778 4.464419965 4.560460365 4.467591553 4.226198194 4.470720527 4.492288795 4.126402668 3.183760163 4.4327761 4.103448591 4.326567569 4.218262475 3.959957684 4.027573089 4.309092244 4.813540287 4.148156954 4.395528973 3.701406888 4.394462608 4.841337727 4.788748719 4.317592094 4.31997786 4.414210832 4.614521049 4.819447462 4.444999096 4.569037934 3.928345027 4.471443693 3.788532868 4.413122574 4.50437917 3.681419431 4.218097729 4.163469208 4.123699519 3.992317776 4.669446561 4.223482269 3.988116441 4.136975939 3.637542861 4.089309199 4.453895655 4.100302891 3.990302589 4.709592004 4.367374161 4.568026774 4.206736023 4.44539644 4.899803439 4.437073919 3.986544636 4.334172635 4.382537367 4.253406907 3.942775454 3.870360096 4.428713838 4.568407465 4.289774046 4.107396519 5.493512973 4.558551711 4.230008977 4.175076848 3.683935878 4.419333208 4.775206575 4.084944527 3.944814642 4.579656668 3.637578915 4.442723844 3.962425615 4.349661246 4.164361872 4.476814169 4.510899972 4.21281001 4.499599349 4.112267314 -Isovalerylalanine isomer 3.878689037 4.16756426 4.427536001 4.377871091 4.700257705 4.067620181 3.918469764 4.481128255 3.978227936 3.96921542 4.435000147 3.782618485 4.109885125 4.126640846 4.362388596 4.128542209 4.52046266 4.816274879 4.881582233 4.473484203 4.090203183 4.641664294 4.810348877 4.41061049 3.891813535 4.337487178 4.310444815 4.259243129 3.944113094 4.018618094 3.404236722 3.90479245 4.045973611 3.56345757 4.236182952 4.071445735 4.318295694 4.231806988 4.218238304 4.214393128 3.727828555 4.167320546 4.639434867 3.591083431 3.972759138 4.166871169 4.690375615 4.499454388 4.281409674 4.685818606 4.361562863 4.527869568 4.152581637 4.372755586 3.551508291 4.312019652 4.316304678 4.419733914 4.492847638 4.266300419 4.401639232 4.317832308 4.026809684 4.23402821 3.784390171 4.673714247 4.437149191 4.129383771 4.713260681 4.397070904 5.131916989 4.679517583 4.822632615 4.466989858 4.633423069 3.839710918 4.537968182 3.926495195 4.357528973 4.377687298 3.8955673 4.370500777 4.632216417 4.077669937 4.616216404 4.432957188 3.762776451 4.454513418 4.556774702 4.336794407 4.207343361 4.116813201 4.176629032 4.884450435 4.20362285 4.788865118 4.167782638 4.29098975 4.472214003 4.478494063 4.471465365 4.019199996 4.588555574 4.395139782 4.373719515 4.081414196 4.375292119 4.321794718 4.348816347 4.285083705 4.223500809 4.305783072 4.563254019 4.88167997 4.321640016 4.234083258 4.230461357 4.469616379 4.794666699 4.460056758 4.465879402 4.419359982 4.353482286 4.34405663 3.800365997 4.573624383 4.652764242 4.434016511 4.49687697 3.994820609 4.704091606 4.195382477 4.639577304 4.271099459 4.583881075 4.361528803 4.441861357 4.397484496 4.518016536 4.237630274 3.980313926 4.594907223 4.19330765 4.055409745 4.289049743 4.678795643 4.523970774 4.208343635 4.459245714 4.449298544 5.144795656 4.34052993 4.460696348 4.241310551 4.405114757 4.417538654 4.463953025 4.746246313 4.11508846 4.382436302 4.321566288 4.496524497 4.178017519 4.803421276 4.357605656 4.173412057 3.929985731 4.088210528 4.226973681 4.614434609 4.226166966 4.020699915 4.269074644 4.233774078 4.467716308 4.086683923 3.984197959 4.32306533 4.036782513 4.549852667 5.34643563 4.749275476 4.725939133 -Ketoleucine 3.522784347 3.861881879 3.839057211 4.034677513 4.078886294 4.030811582 4.047805343 4.267998269 3.488479776 4.198069245 4.287264164 3.867967803 3.78285437 3.769634989 4.08887777 4.081537558 4.072513328 4.211880238 4.192746221 4.012416258 3.828692611 4.283847967 3.956520568 4.140424789 2.548341533 3.677585778 4.016670561 3.859831811 4.054434653 4.078033425 3.33608653 4.030430718 4.26964476 3.574594872 3.723144681 3.927695346 4.033660079 4.848883476 3.986944424 3.869654828 4.071363089 3.686068881 3.722594215 4.241460206 3.983362031 4.103256198 3.962928877 4.002679412 3.928708528 3.727543757 4.161231289 3.850190683 4.076822892 4.125873751 4.009543486 4.404597653 3.782862247 4.137503439 4.191406829 4.038506124 4.280495031 3.92966527 4.308019074 3.991823475 4.042428767 4.32753648 4.312975222 4.196583879 3.109829369 4.061428593 4.434328082 4.131824514 4.149933612 4.214480758 4.143904923 4.328402299 3.848935685 4.202825966 4.142391882 4.099579193 3.800830423 4.132821028 4.346008737 4.273154183 3.94789911 3.840887364 4.046866079 4.078569262 3.797634114 3.74102081 3.907901771 3.874289074 3.8549114 4.394699294 4.205591647 4.397073008 3.980323736 4.255340674 4.157183798 3.969991865 3.895664057 4.019581357 3.781553662 4.141971638 4.161000393 4.015411208 4.174416917 4.117735162 4.024833767 4.330538932 3.677130298 3.931391903 4.037318632 4.340830262 4.17221139 4.229656501 3.825924121 4.116695336 4.224813331 4.359040111 4.441488821 4.176207922 4.180839153 4.163833053 3.783676104 4.051837343 4.163831372 4.232623442 3.951647984 3.823312455 3.90111808 4.360216588 2.825294783 3.993464974 4.014417647 3.796855617 3.878765158 4.285205734 4.432123072 4.27614633 4.047265163 4.074745275 2.656454573 4.062305632 3.969759039 3.915112441 4.373375984 3.894389178 3.82154154 4.021733309 4.24408178 4.230270809 4.242521915 3.855018018 3.687941012 4.026763749 3.402025444 4.26360185 3.742488112 3.695978359 3.955536894 4.065041232 4.363756019 4.423605944 3.932973369 4.036659156 4.170043103 4.350912725 4.181166703 4.107573913 4.023646868 4.024618124 3.763540042 4.043427351 4.105615525 4.170680368 4.063520881 4.254683362 4.095361521 4.277928071 3.934981306 4.175478962 4.279006167 -Kynurenic acid 4.012746846 4.068846823 4.157414109 4.392389285 4.296854466 4.323642399 4.009272014 4.356818646 4.165834003 4.267298105 4.310529944 4.320476893 3.85006516 3.923432135 4.214422553 4.194590435 4.29827385 3.975408912 4.337554616 4.620768444 4.006888376 4.365831502 4.225926144 4.200446498 4.165236614 4.17939256 4.43247861 4.250972899 4.207895392 4.365396272 4.004943296 4.019720554 4.338927848 4.066294256 4.184172434 4.473982589 4.342110428 3.955581336 4.368409456 3.707358673 4.339726106 3.805894104 4.012599519 4.499136642 4.224863557 4.518864797 4.38218759 4.501899178 4.266805453 4.266631517 4.20001263 4.500444974 4.467431479 4.542554229 4.487592936 4.178487768 4.561981052 4.606450682 4.464989185 4.370280326 4.482833108 4.382266528 4.60654788 4.319147992 4.555443957 4.357598603 4.370369715 4.560383017 4.355562661 4.518402238 4.711883692 4.480253985 4.290939738 4.452693541 4.33632833 4.238131962 4.318978974 4.276225895 4.490078325 4.645889584 4.325358847 4.324896712 4.231757094 4.395193694 4.45695523 4.495560015 4.326055054 4.265329147 4.414563529 4.56266629 4.545475042 4.211828103 4.101718912 4.406310158 4.526483979 4.389907921 4.476973142 4.1007761 4.387168198 4.518491862 3.754846699 4.277818885 4.481097013 4.508962138 4.509906087 4.249842508 4.425014797 4.541190687 4.455510256 4.284838833 4.387862771 4.339622497 4.587972896 4.312493323 4.388433245 4.286201435 4.183398571 4.0885388 4.309211971 4.522513396 4.632258698 4.556519737 4.557255169 4.462341634 4.466743845 4.320219231 4.158507972 4.300642033 4.259888758 4.278507407 4.415327463 4.293274652 4.130579286 4.196905792 4.330109704 4.452502716 4.336547773 4.245626546 4.312584098 4.350863739 4.461459261 4.414344106 4.19251707 4.388388283 4.394166651 4.510295716 4.315295108 4.289984324 4.076098511 4.465190634 4.369087174 4.245381467 4.548631446 4.310796991 4.44414451 4.398650198 4.24288096 4.273955765 4.147731717 4.40529666 4.575394126 4.358005163 4.259410909 4.506484067 4.589253049 4.418940899 4.441226365 4.508359998 4.746235747 4.348513987 4.450485403 4.401273081 4.294544192 4.283250196 4.5716631 4.43153063 4.376272612 4.649479841 4.405740316 4.449623462 4.514316281 4.60396967 4.77474238 -Malic acid 3.534346694 4.069773502 3.696515321 3.940602141 4.231243326 4.333562176 4.045153992 4.351572535 4.033538577 3.922149758 3.849889509 3.82418732 4.216862635 4.031303531 4.304139105 4.112283888 4.148779453 4.387124547 4.391885361 4.451635231 3.758607255 4.721897754 4.134592645 4.041013346 3.735701363 4.213910943 4.009656649 4.096172997 3.981104145 4.442230802 4.012148409 4.714358297 4.399314509 4.217354049 4.334283539 4.340643559 4.062583465 5.248973304 4.236662417 4.199027152 4.348838924 4.227580863 4.048961551 4.090259874 3.824394868 4.393993641 4.710046124 4.153728801 4.437642241 4.198497145 4.436627595 4.224963236 4.131054884 4.677443003 3.821974598 4.325980803 4.157634189 3.981192157 4.920439995 4.105911481 4.181916656 4.164518002 4.143098072 4.279938887 4.346193198 4.494014743 4.349907462 4.265497545 4.295940411 4.119770543 4.418601906 4.263745478 4.570167407 4.382433981 4.242360277 4.588931429 3.820814986 4.615069218 4.291498892 4.241951781 4.081699621 4.302081388 4.298469352 4.371684968 4.317989728 4.319700061 4.064998129 4.284985339 4.069202503 4.070471731 4.439533243 4.063111248 4.40361471 4.287737293 4.370174494 4.594838809 4.301985675 4.092141633 4.238567472 4.381218742 4.428831304 4.718649562 3.921851947 4.153190532 4.295582766 4.388161779 4.237407758 4.121574866 4.13695682 4.583274969 3.902804436 4.040225373 4.449904757 4.231122826 4.384148862 4.113776577 4.48836889 4.027391622 4.358388483 4.220419514 4.424974852 4.042840872 4.179133904 4.27531713 4.415507072 3.98686536 4.54838617 4.436866668 4.530013431 4.111850208 4.327279047 4.2951689 4.787562248 4.239612869 4.315758663 4.483307357 4.223291241 4.270803326 4.770570817 4.564503438 4.498604428 4.497371502 3.921826267 4.559860413 4.322029162 4.841735908 4.667929184 4.449208275 4.515982374 4.53654634 4.846208136 4.090322109 4.324348253 4.247444891 4.10181752 4.16544904 4.321785884 4.353328685 4.300085179 3.985387538 4.590096164 4.804992446 4.537420474 4.323326933 4.095893014 4.301015021 4.472980245 4.333634287 4.307040977 4.506594072 4.059781111 4.412783129 3.871285467 3.986032319 4.390161979 4.288514173 3.972771953 4.370143259 4.14623146 4.727567341 4.587614075 4.641852928 4.446096988 -Methoxysalicylic acid isomer 4.060952031 4.112546615 4.288847415 4.458436925 4.189122646 4.562834529 4.009719041 3.906832407 4.694805934 4.970444034 4.676988099 4.389579971 3.854946976 4.400599379 4.18617087 4.422786278 3.323350499 2.987293978 4.442835162 4.308571536 4.20391787 4.442077419 4.020279518 3.622024678 4.374117434 4.279265901 3.085641914 3.804577605 3.865870399 4.903225484 4.538105397 3.805652796 4.821084254 3.992747496 4.383416047 3.377111562 4.261983508 2.109093389 4.905334457 3.794701257 3.66638302 3.730425618 3.268374328 4.531302899 3.546849666 4.800743674 4.349585482 3.894923492 4.226748027 4.049590291 4.216032486 4.136902885 5.237012867 4.646455525 4.219377682 4.662697504 3.304849447 4.287288957 4.393472749 3.808821818 4.189535303 4.383886089 5.243215 4.432488403 4.770558267 2.681691398 4.286847582 4.526059106 4.662944258 3.957341615 4.474705848 4.097400103 4.981472367 4.371442564 4.297737503 4.566869793 4.080729427 4.608125487 4.281645984 4.564848738 4.707533691 4.20219478 4.304771893 4.320174224 4.173095989 4.093827659 4.247995928 4.334833513 5.02655211 4.048762631 3.823431485 4.366620072 4.347998872 4.627333312 4.64204667 4.670646439 3.114853134 4.433799287 3.80001037 4.548736628 3.174555812 4.761015589 4.436204017 4.49301415 4.565814769 4.531469651 4.391461859 4.564735391 4.672334609 4.460783385 4.528518534 4.866579673 4.899487239 4.414628357 4.718513337 4.277097588 3.999656135 3.954340987 3.999573303 4.221231333 4.316516412 3.656058164 4.473970933 5.492421166 4.404297627 4.30281766 3.761315628 4.174811983 3.621221229 4.923717544 4.449136821 4.64825022 3.636778958 3.999423675 3.783456584 3.906170957 4.651629702 3.832297308 3.901628925 3.949164973 4.601518728 3.828048787 4.817574135 4.356593453 4.544337266 4.449714562 4.566747142 4.568582937 4.796861927 4.433345479 3.451249932 4.27941558 4.54799299 3.828523468 4.708330493 4.452925761 4.481455314 3.314501715 3.92883579 4.968472751 4.377501869 4.262256203 4.078000218 3.926755553 4.63068174 3.950124247 3.910855988 3.993505637 4.597300917 4.240450343 4.391160926 4.199543663 4.111434583 3.967947811 3.823797376 4.42346304 4.388570988 3.719727183 4.128946671 4.347302549 4.142374765 4.287596947 4.176100819 -Methyl (hydroxymethyl)pyrrolidine-carboxylate/Methyl (hydroxy)piperidine-carboxylate 3.899312973 4.233934536 4.520556275 4.35559171 4.407202469 4.232537051 4.249504177 4.397296209 3.773416636 4.34729037 5.186590378 4.535448387 3.211032645 4.135758092 4.475619099 4.428625338 4.813159862 4.70886243 4.375575493 4.31094144 4.491268384 3.927232963 4.540481337 4.308581507 3.302248204 4.151872243 4.493944894 4.234071347 4.186476372 4.705388181 3.607576207 4.41104398 4.353059633 4.027610505 4.19823232 4.448144808 4.886207118 3.860022872 3.969514647 4.269530066 4.373774713 3.186123341 4.876890745 4.629110049 4.240819844 4.412809091 3.967919212 4.54826158 4.205132004 4.148091174 4.799881689 4.121668988 4.084524739 4.800355421 4.127774598 4.172305401 4.699537804 4.739071358 4.51134703 4.243963408 4.198252568 4.568404225 4.929490316 3.907736159 4.479382947 4.452945705 4.192916401 4.360984508 4.031983903 4.244858201 4.848808398 4.38477094 4.855925862 4.832920554 3.904552233 4.405422794 4.474946597 4.48468437 5.025890602 4.118918645 4.148664136 4.387835901 3.941271725 4.552441989 4.004115908 4.690835504 4.111860807 3.939747133 4.122197203 4.002491439 4.423396385 5.116725057 2.989258929 5.06079674 5.012677826 4.928610084 4.567139319 3.592448444 3.967860573 4.328430132 3.709541741 4.041881053 4.619437975 4.428287694 4.668683113 4.152031201 4.04939548 4.49743367 4.251476875 4.957190502 4.330673626 3.890509805 4.449877381 4.424711371 3.73290667 4.031157711 4.20144362 4.587364789 4.681879372 4.498395396 5.055394773 4.164920652 4.603126063 4.046975266 3.915565446 4.41958122 4.555014517 4.055687815 4.72022915 4.235378875 4.476740605 4.145586119 3.91775998 4.720206579 4.408831277 4.452540655 4.571191837 2.710569121 3.944666136 4.125026469 4.460279916 4.329960954 4.012570587 4.466839367 3.964973443 4.574751398 3.999326826 4.530579731 4.219569984 4.416083748 4.213264101 4.744502009 4.200152861 3.773993257 4.532270917 4.075978117 3.761242048 4.576400581 4.143818844 4.26065744 4.469650648 4.686495435 4.225788269 4.463726512 4.334691214 4.356876487 4.015965341 4.616068049 4.371356788 4.510472107 3.977130034 4.327802404 4.568152085 4.12484649 4.306403448 4.672027031 4.310193863 3.934298716 4.592896303 4.695167723 4.620513946 4.440138437 4.755157467 -Methylinosine 3.979666714 4.191844897 4.362142931 4.272384159 4.487805084 4.378914363 4.139627672 4.35572884 3.799671623 4.216277497 4.341552408 4.426027462 4.212118607 4.031605082 4.295766854 4.249186693 4.433740916 4.077336053 4.282154632 4.127707969 4.176079951 4.203686736 4.253369219 4.305828404 3.803012298 4.13313631 4.479357478 4.188951285 4.591616199 4.428881183 3.446453555 4.002942918 4.264590161 3.938392056 4.225819497 4.407909605 4.22636798 3.961365137 3.997475881 2.092805747 4.407251232 3.742384683 4.119943402 4.087403226 4.14088594 4.203143645 4.225033075 4.372033717 4.483205679 4.332565391 4.304506709 4.515378358 4.176719337 4.675071351 4.215182144 4.218886021 4.364237986 4.215952385 4.641747576 4.29916152 4.40511548 4.354519746 4.374019418 4.176782673 4.567713434 4.601482834 4.311779888 4.373154535 3.890738317 4.43263288 4.719642454 4.181370807 4.610282988 4.448302077 4.258120642 4.263024978 4.065580685 4.24878583 4.515244102 4.50150076 4.181922329 4.311989013 4.386034178 4.587250743 4.382835833 4.020608518 4.27157868 4.393744071 4.161786115 4.324379589 4.074945339 4.202957389 4.223743842 4.208168357 4.403894101 4.591294731 4.41941123 4.348028988 4.508646477 4.516240547 4.329624207 4.368593973 4.29933577 4.417631453 4.240214344 4.511603578 4.358934433 4.47351656 4.273009354 4.427613573 4.081407095 4.224809433 4.256754904 4.335744987 4.221093348 4.353435994 4.220312808 4.282896704 4.452688192 4.481620234 4.758371109 4.281989406 4.279010426 4.311183273 4.594918221 4.313423159 4.410681478 4.333840712 4.481155058 4.272189444 4.509407834 4.470557013 4.029223347 4.413571788 4.398387285 4.418546369 4.468682356 3.752094636 4.210881537 4.02857611 4.373321824 4.338678612 2.27217509 4.396386554 3.14959228 4.256287744 4.534402106 3.999681559 4.218804264 4.121752802 4.349464414 4.482570643 4.318126087 3.981242859 4.082143663 4.233079654 4.053242236 4.210734054 4.294900093 4.365060059 4.405620449 4.247772943 4.670905069 4.713122954 4.422002641 4.339492094 4.33972484 4.562381924 4.653462071 4.385104504 4.271697482 4.186971485 4.26165763 4.196887882 4.257340595 4.35725992 4.339862897 4.803101534 4.332232576 4.536402955 4.383072459 4.401136643 4.547549743 -Mevalonic acid isomer 1 3.329768714 4.01885596 1.55128105 2.800934288 4.112110246 4.144181722 3.266306242 3.548106496 1.450744405 3.890604119 5.414234532 3.434944007 3.288683315 2.659873804 5.281449243 3.823955243 3.887871621 3.940179057 3.968164472 1.437872137 3.499853957 4.560265779 3.755147141 2.599752557 2.23822886 4.753462502 4.459311073 3.910512793 3.394074337 3.86234362 1.986649296 4.373589103 4.483316872 3.188947997 3.643117677 5.631947911 5.778234719 4.342018885 3.787732344 5.411551874 3.944692581 1.768900941 3.544871834 3.707130837 3.779851683 5.463196078 3.5476364 3.717418009 4.011571837 3.720767967 3.892619609 4.392909575 3.770370485 4.641493433 4.054192872 1.57837002 3.398297034 5.241902036 4.532136532 3.792704991 1.717365934 4.096117725 3.899798089 3.897687042 4.13970206 4.280247232 4.491425061 3.875900821 3.741221643 4.077613133 4.425680953 4.029188057 4.485756 3.946067132 3.557552791 4.161107904 3.469574506 2.173480289 3.624065496 3.839294538 4.089084936 4.368441341 3.566072258 3.526212189 3.527633165 4.122670725 4.044074066 3.310279714 3.808402658 3.502572583 4.025560484 3.460012368 2.915323603 4.140850892 3.787825769 3.583514446 4.356772353 4.741681861 3.663322466 3.052734099 3.165872601 3.065972444 2.105901578 4.256446681 5.240803343 3.534537557 3.476192506 4.176661172 4.086790889 4.060151495 3.249549955 3.629384379 4.73777147 4.045241987 3.350672539 3.75042517 3.537314649 3.614248388 4.930515151 3.55285965 4.98577501 3.86112046 4.585115302 3.926586012 4.135818984 3.597819221 4.035827085 4.126097854 4.609116594 2.867036597 3.432469709 3.853016375 3.509530047 3.832708303 4.354521391 3.56524289 3.63231974 3.948999292 4.011461657 4.253022053 3.36635185 3.892230775 1.877408149 4.218293669 3.868060055 3.677959432 3.924576676 3.732474881 4.400633532 4.884217649 3.440541697 3.784883446 3.975001105 3.525072625 4.744875812 2.864421734 4.319293931 3.779487054 3.488463582 3.613148976 3.69844603 3.236850067 5.179596383 3.702668326 3.773538731 4.63146966 3.51188323 4.247238657 4.259951873 4.779933449 3.847600876 3.878634272 3.52874316 3.316667446 4.347027385 3.82093297 3.891593055 3.901150335 4.01205817 4.157738639 4.319196889 3.827124391 4.188049575 -Monoethyl phthalate 4.186149533 3.347641278 3.824038574 3.091727965 3.655938217 4.240828147 3.92916447 3.232053199 4.191019034 4.869509077 3.452697146 3.577856926 3.917557128 3.788281036 4.15534968 3.783713871 2.59111257 2.646661085 3.345677786 4.454533442 3.584592975 4.472116408 3.245582122 1.592161096 3.240506988 3.851157024 4.583003853 3.909560071 2.546271718 3.844327347 3.727405393 4.786231889 3.863192893 3.817315616 3.183211562 3.905220001 4.308478315 1.875277011 3.505072748 3.276251991 3.625287884 3.837302832 3.75108969 4.160431669 3.020595461 3.55861859 3.643076347 4.057017223 3.924223061 3.415201389 3.573439451 3.873738794 5.128802546 4.354731551 3.551776409 3.984297976 3.284431863 3.915980178 4.665948294 3.116653382 4.864481721 3.916022558 4.870521355 3.122522739 4.626306462 4.468088189 2.712161119 3.941118054 4.629057709 5.16256182 4.669070252 4.074333075 4.960050954 4.842911203 3.304665017 4.77712504 3.701976999 3.039650692 3.241481836 4.080715355 3.984561182 5.153158125 2.99543817 4.043905291 3.784858019 4.034692952 2.930379282 3.129481397 3.889687283 3.0324151 4.29209414 2.023701271 4.294901489 3.97783233 3.215635214 3.641038029 3.439987942 3.840928015 4.115968256 3.964875554 4.607871999 4.097981574 4.058786626 4.18082311 4.215871913 3.878959659 3.080075891 3.404764058 4.085073819 4.209089302 4.964286476 3.876730704 4.788699165 3.517087561 5.054329171 3.120099901 3.550672471 2.984302977 2.883250783 2.892385904 5.387827386 3.591682728 1.909198611 4.659684859 3.823808082 4.136709749 3.4930608 4.282988162 3.325438948 4.184967391 3.311638774 5.193632682 4.985035209 3.135515896 4.37760101 3.699209999 4.528127839 3.755191637 4.610147532 5.650792689 5.260533744 3.254067065 4.503890397 3.447802749 3.958665566 5.297744061 4.581762371 5.044901714 3.931139951 4.123857144 3.059027107 5.04483697 3.144806035 3.659856214 3.08950507 4.480084802 3.910751848 5.278054688 4.385351961 4.407322549 4.114040903 2.961346086 3.786035186 3.495810731 2.840106468 3.914692573 4.813414578 2.777730855 4.362417861 5.345533497 4.786583673 3.35354784 2.482702149 3.084784912 3.705556412 3.209044804 5.338140882 3.768419149 3.810374348 3.444242507 4.093356435 4.128964477 4.383778336 -N-Acetyl-aspartic acid 4.117673299 4.428008423 4.20571486 4.385727239 4.253549056 4.363792315 4.17251627 4.426590612 4.146049138 4.229702296 4.185635586 4.379919597 4.468380285 4.24572544 4.449904543 4.130868553 4.581894324 4.261440331 4.677721126 4.604583971 3.983439791 4.529516369 4.385609444 4.257778296 4.371509605 4.200262648 4.342894754 4.601978825 4.323946097 4.263684145 4.200976223 4.349149769 4.218111164 4.094733605 4.303832991 4.269466437 4.245658181 4.222819349 4.485445645 4.087595362 4.354635751 4.182230166 4.381225602 4.26236428 4.204068834 4.39336885 4.407689054 4.49080592 4.41415523 4.357848076 4.230005922 4.389271791 4.540391672 4.460784736 4.464338818 4.462174032 4.28321563 4.171052699 4.415193494 4.263487219 4.445067399 4.352372295 4.271972546 4.429538171 4.442196908 4.613408374 4.289417728 4.152841788 4.328022563 4.444020711 4.749250937 4.456038913 4.313256598 4.451627163 4.285574505 4.134492359 4.168142751 4.361346667 4.427568158 4.524975607 4.201072999 4.338593857 4.300156507 4.386067899 4.505774091 4.33000985 4.403566697 4.423440016 4.204877186 4.292376939 4.497193787 4.548869993 4.306390178 4.188508619 4.345139857 4.422043998 4.252990281 4.704905982 4.691233929 4.577451503 4.420679814 4.600801811 4.423605069 4.360149868 4.216566382 4.417551144 4.494948108 4.374923833 4.313779798 4.154477076 4.162853775 4.38503998 4.23628203 4.317141578 4.437083714 4.202597921 4.677655605 4.449589415 4.290875004 4.145962986 4.81286811 4.536253548 4.588522864 4.196580391 4.231932637 4.346866775 4.373064276 4.464556604 4.296434071 4.398940169 4.589677326 4.708719241 4.521277013 4.470084938 4.584214938 4.323525556 4.621763004 4.437426669 4.397254037 4.148132119 4.522836316 4.471210801 4.496026036 4.322945053 4.397015511 4.281962527 4.711415673 4.083525533 4.549700613 4.414223504 4.41708129 4.441320027 4.34655768 4.332021878 4.551616218 4.353644797 4.093469594 4.177435167 4.543959515 4.378205913 4.980978659 4.547834722 4.49449042 4.263651736 4.402640312 4.547112829 4.397689439 4.381203248 4.799388556 4.554007231 4.225271655 4.387688914 4.287664014 4.363958525 4.464589331 4.357733792 4.4155156 4.49043134 4.341535783 4.107648279 4.72267878 4.761037511 4.60787629 -N-Acetylisoleucine 4.093392933 4.306259479 4.268660372 4.01720264 4.11461914 4.483259885 4.011141232 4.386072995 3.941465569 4.200706948 4.390884063 4.032094103 4.378304321 3.928265366 4.223293581 4.474423317 4.327815254 4.612486558 4.485848538 4.176618531 4.214823765 4.468380804 4.084432411 4.196963877 4.183414831 4.156462888 4.453212424 4.183084163 4.291202438 4.358505132 3.922603205 4.331735091 4.335840166 3.878485743 4.153248276 4.446454125 4.154598899 4.054242817 4.245752523 4.035446854 4.394694652 3.938318766 4.112851835 4.378255715 4.243514064 4.345535633 4.554808438 4.411035463 4.142014503 3.736277591 4.532461585 4.30772129 4.329159225 4.441784142 4.340362581 4.201270851 4.285520313 4.770268214 4.356948292 4.314535228 4.44204279 4.112154002 4.581879769 4.033712503 4.166179151 4.511751867 4.581188785 4.400568511 4.313858944 4.404867557 4.663460874 4.491833269 4.224499651 4.502740767 4.160629404 4.421748443 4.332843547 4.289813738 4.417317207 4.558394509 4.003062599 4.474956513 4.119427642 4.61662265 3.956775815 4.405136379 4.077310664 4.120486533 4.057382775 4.092030272 4.401945486 4.308141134 4.411088489 4.449163109 4.375282362 4.537661873 4.247754844 4.149903163 4.366243279 3.99828563 4.362978727 4.405027141 4.260632476 4.401018613 4.505264485 4.514928777 4.415582094 4.506847965 4.292880382 4.671971476 4.299037457 4.194630615 4.327174605 4.408331738 4.24752175 4.430822166 4.095315065 4.338747771 3.87334117 4.582527576 4.619242083 4.292628349 4.356011288 4.55589852 4.246649405 4.340173868 4.371669017 4.334263343 4.309951004 4.169432674 4.395145331 4.309345915 4.192730493 4.144633207 4.353742218 4.589586787 4.199041104 4.346503353 4.101002997 4.541144759 4.421004561 4.23197999 4.117095575 4.587659761 4.289363732 4.442539084 4.472488997 3.840110378 4.759075871 4.401684664 4.463637485 4.311989568 4.456102108 4.187092201 4.359828239 4.1925079 4.079305443 4.324324347 4.125142065 4.344995768 4.369572042 4.331208257 4.711112204 4.396522132 4.308202854 4.470227797 4.22995693 4.470316758 4.551559001 4.367660335 4.30224457 4.392754135 3.983064735 4.421182554 4.437380697 4.54615836 4.434133108 4.272493449 4.440495838 4.421061622 4.380774708 4.47809306 4.688224266 -N-Acetylleucine 3.411935939 4.478246245 4.266854201 4.027336877 3.237243702 4.370739348 4.049776629 4.321892825 3.719506534 3.747108951 4.324902966 4.38990265 4.544151966 3.928668072 3.717229537 4.238244903 4.179498278 4.553247918 4.585045749 1.252632365 4.036372096 4.197684016 4.094522222 3.968414669 4.04546133 4.032668166 4.370806292 4.006400196 4.258586363 4.072601877 4.038946049 3.906651262 4.151898691 4.146175691 1.373469001 4.485477297 4.262708097 4.607094345 4.201926753 3.849307467 4.496933848 3.935923043 4.213467708 4.013346424 3.896396827 1.387462564 4.362232788 4.368454549 3.426599233 3.040968482 4.571239734 3.789115103 4.509703049 4.926268337 4.091755266 4.156831695 4.177995101 4.5301362 4.837511001 4.247099026 4.169462165 1.360056413 4.712349698 3.662011871 4.210748489 4.290033896 4.090269113 4.499998165 4.25289589 4.182027921 1.446944602 4.720268635 4.205799662 4.378293656 4.663153698 4.159774181 4.280734782 4.147809341 4.01715964 4.055017583 3.730857457 4.556932032 4.318343355 1.447590476 4.000363423 3.845094202 3.636191412 4.130577544 3.91935408 4.039553232 3.998049454 4.223809349 4.178654426 4.158416807 3.982589095 4.645453937 4.103243061 4.084384427 4.254109553 4.059200151 3.457505617 4.118927849 4.073307966 4.285909618 4.766498128 4.180234337 4.211253849 4.197592432 4.49180972 4.840598523 4.402721164 4.23268261 4.003121281 4.057127798 4.193316548 4.195242354 3.934358743 4.480363233 3.700448336 4.399179372 4.155174936 4.635719842 4.139995119 4.399878869 3.892737175 4.20022387 4.080847603 4.803071915 3.605887498 4.489921541 4.676792496 4.985624358 4.353765899 3.847578506 4.006750217 4.635485192 4.14016084 4.685227699 4.316059982 4.979799557 4.357369803 4.442562003 4.044954003 4.977383445 4.48556449 4.888551806 4.408711185 3.900245484 4.725370421 4.65362645 5.009564658 3.969440713 4.698791862 4.8249116 4.337884131 4.424946069 4.392416348 4.179423197 4.485667452 4.317898788 3.909394109 4.506696095 4.679795467 4.164901633 4.113008581 4.226648569 4.369350144 4.547350567 4.587619203 3.418594965 4.223696796 4.10354029 3.880060715 3.991231643 4.152324514 4.347810683 4.213627407 3.921782392 4.251468658 4.288331935 4.107483976 4.453917522 4.512905008 -N-Acetyltryptophan 3.792114594 4.484241506 4.254060712 3.645017863 4.193700821 4.221704854 4.001768564 4.348902612 4.188240169 4.139993279 4.0027179 3.864348148 4.187264768 3.685318475 4.318309622 4.248804846 4.065573562 4.329738641 4.498627819 4.481776916 4.476892983 4.390793115 4.289966076 4.048186311 3.831594434 4.374106781 4.515282319 4.023445727 4.060282039 4.600997759 4.210914331 4.347922408 4.261528699 4.005414766 4.429975516 4.600663853 3.701741009 3.394503547 4.472227325 4.253035585 3.75318104 4.0071026 3.944243002 4.342421133 4.289486428 4.555628903 4.176816458 4.331818138 4.661430532 3.752913943 4.64348302 4.138212207 4.248260121 4.772517561 4.056809742 4.41827191 4.503252594 4.590738081 4.350951834 4.339266371 4.473594178 4.326589448 4.425253841 3.801003076 3.700885641 4.007036576 4.493100353 4.464411666 4.371274981 4.427861454 4.43452224 4.666639615 4.327676605 4.251967363 3.999759051 4.412858406 4.352777472 4.481229505 4.65144922 4.197837027 4.232342892 4.304434567 3.956895772 4.507118499 3.643188166 4.359867773 4.364240305 4.258488936 4.216699993 4.039878928 4.244485258 4.229518949 4.476823156 4.427604468 3.866027183 4.787970469 4.417812308 5.018721142 4.450059403 4.338579722 4.464370475 4.954789196 3.201638735 4.433133502 4.474183756 4.292137177 4.328235643 4.532092763 4.36466385 4.554354972 4.031713914 4.158858555 4.447193387 4.024990973 4.360870408 4.040923085 4.424499455 4.220897061 3.772289744 4.393171017 4.47240325 4.189883819 4.363330292 4.384760209 3.863801103 4.380330625 4.617069533 3.904715414 4.517857911 4.245071693 4.190362837 3.940867629 3.879870286 4.156897507 4.475330565 4.446035883 3.979681451 4.086306228 4.674671971 4.340283574 4.602378257 4.276892629 4.206951669 3.66422721 4.483019579 4.406351128 4.610847825 4.496446835 4.902989926 4.34880434 4.331674836 4.132485284 4.27511983 4.298158401 4.240036541 4.321068593 4.36893211 4.169557295 4.389724451 4.342044039 3.642104575 2.342342656 4.718235431 4.182039725 4.008021848 4.389654512 4.017129309 4.561795533 4.558337842 4.431771598 4.055354436 4.276159044 4.436308004 4.254393321 4.357129041 4.269124588 4.176829148 4.286452011 4.102987085 4.336219072 4.39476028 4.30243077 4.305107691 -N-Acetyltryptophan isomer 3 4.559494909 4.038887064 4.333962331 4.621738785 3.276002059 4.174603772 4.219100595 4.802701221 4.174870057 3.84640755 4.7466645 4.312784671 4.324868794 4.548185194 4.584805247 3.892834504 4.440624976 4.381021444 4.432310469 4.248648967 4.269092146 4.925012546 4.353527057 3.819131366 4.289286017 4.018294515 3.576258674 4.640146179 4.427638725 4.234870766 4.071449945 4.056532422 3.831339194 4.028401182 4.420406876 3.77497406 4.470605833 4.79935696 4.317735216 3.77618964 3.837427645 3.771032017 4.688330955 3.99392049 3.620562851 4.369688566 4.33467519 4.686165045 4.390923256 4.424870795 4.337925813 4.349701531 3.869069084 4.603122769 4.290506836 4.60452742 4.178865675 3.678022694 4.612135005 4.386374325 3.982315278 4.257497548 4.529557877 4.217134178 4.373914201 4.279557688 4.136927665 4.448094501 4.368341473 4.747791917 4.765930372 4.054875763 4.472394483 4.748793421 4.965176171 3.832536011 4.493240282 4.347522955 4.25422 4.533289237 3.66198122 4.3688315 4.613272754 3.592792063 4.368091112 4.061858222 4.075893527 4.128221256 4.340897786 3.513404387 4.123312024 4.634084655 4.390508986 4.398026065 4.59079396 4.26069176 3.423228464 4.100723617 4.674345999 4.233932367 4.236726596 4.666772698 4.604615242 4.281942972 4.596424557 4.509286784 4.037164938 4.403692163 4.324546197 2.678111126 3.823563064 4.004818673 4.726344276 4.523393088 3.991258749 4.353642617 4.24758893 4.288624427 4.126483191 4.423399235 3.795463806 4.160351387 4.938242983 3.845472216 4.353668593 3.980657593 4.360862367 4.315415115 4.341601385 3.401314049 4.581188597 3.823257638 4.352312901 4.184954251 4.328007465 4.484669484 4.579685188 5.108833669 4.182741259 3.917922457 3.95667289 4.649023815 3.999073448 3.652302618 4.226307164 4.367943253 3.772799342 3.66003382 4.731834228 4.358107107 4.388836368 4.315565477 4.61860606 3.959845783 4.271825723 4.20499549 3.923169218 4.345935741 4.472189153 3.579747925 4.718615767 4.32642541 4.751658536 3.913796202 3.878454568 3.940924297 4.248683428 3.996379832 5.017935618 4.423754207 4.866064129 4.104907422 4.648059583 4.128809763 4.484915832 4.138861231 4.310123876 4.116370852 4.316416182 3.922917461 5.024165168 4.768230502 4.413212414 -N2-Acetylaminoadipic acid 3.631931485 4.493697972 3.904043409 3.997636224 4.330821932 4.210519908 3.980256318 4.409265825 4.497058936 4.168541461 4.255754455 4.456862101 4.034675732 4.068235177 4.431279698 4.286634726 4.501533483 4.484303217 4.181696443 4.420602819 4.131043532 4.187416093 4.047494495 4.159603317 3.998529794 4.025050916 4.340780859 4.000968018 4.416097069 4.548893489 3.752581746 3.815653732 4.388543157 3.991505459 4.479613053 4.663311627 4.413249623 3.850999735 4.163490806 3.715488509 4.357418828 3.581254501 3.847453369 4.160136577 4.144150326 4.519528403 4.267855482 4.373240413 4.62805497 3.865115964 4.166662968 4.687241899 4.302793904 4.611491653 4.217542267 4.194899545 4.450316429 4.045307441 4.736861547 4.438132488 4.216669879 4.302702631 4.497297553 4.192227161 4.391837757 4.627237172 4.446288995 4.420441886 4.012070601 4.221980986 4.418465717 4.491957016 4.684069262 4.462448893 4.53002242 4.312481059 4.353201986 3.940130605 4.300241235 4.471871119 4.349851896 4.409457073 4.492335806 4.593733789 4.312282011 4.592382948 4.191925486 4.288141617 4.476380499 4.461376425 4.093660493 4.148346136 4.086497422 4.163553668 4.390791796 4.704537609 4.747792458 3.949561438 4.790572543 4.349200483 3.909438058 4.463588574 4.099655988 4.488029214 4.495264424 4.228082031 4.408012605 4.121597622 4.370665414 4.442940601 4.28851256 4.168371126 4.562686663 4.344160811 4.104345014 4.278303289 3.565677025 4.374421533 4.263252667 4.436970901 4.68092313 4.90259078 4.336810538 4.642849403 4.174780788 4.16221286 4.314882523 4.355791652 4.579308219 4.208370333 4.625311188 4.454769198 4.055873216 4.409818203 4.387792514 4.301176262 4.369483128 3.020442469 4.596777933 4.511196622 4.437109943 4.309776098 3.981470744 4.506159412 4.170120631 4.553343722 4.236528588 4.136140856 4.188716158 4.497020541 4.64516288 4.617624138 4.73359042 4.399938455 4.173357638 4.541289877 4.049800313 4.331028063 4.381871407 4.198320703 4.473601097 4.460773156 4.617895804 4.452316714 4.109993198 4.392065901 4.589539268 4.798107402 4.472577795 4.741173365 4.269265213 4.072568524 4.342651853 4.198552816 4.414982199 4.431377554 4.428301131 4.502398728 4.402273402 4.559533255 4.378985986 4.42709997 4.581048395 -N4-Acetylcytidine 4.361609643 4.518477034 3.885826078 4.49615993 4.685970905 4.46802532 4.431310239 4.622987522 3.409346338 4.588791222 4.540992081 4.588072574 1.795245343 4.360119266 4.546949124 4.439698362 4.760376107 4.563838772 4.532754028 4.199985272 4.211485291 4.735433618 3.738424876 4.427184616 2.363070199 3.526429205 4.513634946 4.519449942 4.796994188 4.546922337 3.78392939 4.447964609 4.686839366 3.988103619 4.590012512 4.471516714 3.922783157 4.039486985 3.964201839 3.953606004 4.558836745 3.714793643 4.368415976 4.540502495 4.489321641 4.473930942 4.541112083 4.766180454 4.740106794 4.321021823 4.35373965 4.694199246 4.171291464 4.59505115 4.526736201 4.185779389 4.271722011 4.513424303 4.775341998 4.599059603 4.251893117 4.638888038 4.521419381 4.599289423 4.716035595 4.796416 4.148175751 4.599990675 3.407087932 4.601683669 4.771793845 3.944493061 4.719823065 4.823902074 3.878930392 4.066754066 3.899837124 4.155478309 4.563428787 4.775228109 3.847580623 4.525363812 4.481060365 4.672514937 4.642609236 4.589924159 4.660452601 4.261008507 4.431898556 4.125547453 4.520539664 4.541769877 4.139888335 4.552349357 4.813999467 4.84202037 4.646418346 4.332166889 4.789054234 4.397441227 1.644952696 4.634033172 4.63721093 4.834674837 4.582735893 4.610611849 4.284491269 4.486594971 4.603733106 4.623787157 3.662849086 4.011136125 4.522095345 4.685580578 3.668593544 4.711226376 3.990282855 4.649915987 4.583684827 4.659330281 5.027677564 4.72261564 4.677360443 4.571888997 4.70752035 4.551698298 4.155108063 4.123340403 4.637714601 3.956234554 4.742323164 4.122840775 2.985802921 4.844030871 4.670175599 4.491780177 4.709173672 1.813204603 4.304280797 4.097726445 4.833619917 4.609745669 2.04455286 4.779461521 4.035491242 4.171829432 4.393086795 3.584564965 4.170493446 4.203181764 4.46121079 4.731329184 4.641576461 3.558000483 4.126896672 4.190273598 2.89158479 4.213514575 4.447905748 4.132091914 4.953108 4.711567409 4.682199035 4.724942528 4.662459287 4.466964051 4.193004867 4.68181059 4.898709568 4.797625361 4.66834168 4.421398311 4.582599312 4.611101327 4.608399387 4.642137094 4.628515294 4.698383974 4.642671328 4.752698647 4.751965746 4.672414222 4.665286887 -Nicotinuric acid isomer 3.848277948 4.441710061 4.240329544 4.343147921 4.044958424 4.452897392 4.069243707 4.360414459 4.310635467 4.286487429 4.557676034 4.219688418 4.531023496 4.02578442 4.385885 4.209993102 4.357155646 4.367754298 4.516798434 4.348993501 4.004007975 4.234194974 4.296152473 4.283646714 4.49395269 3.989634776 4.382157094 4.490603026 4.296165071 4.300081961 4.424610369 4.149157795 4.067015904 4.203692621 4.271051614 4.076712683 4.281958784 4.191544249 4.347895958 3.854569552 4.48402046 4.219782057 4.023917511 4.303206503 4.298712464 4.311622942 4.376160761 4.413899366 4.176836152 4.499362087 4.152647407 4.248626648 4.319889686 4.359474989 4.295639405 4.257071556 4.455549184 4.52115421 4.524329788 4.346714545 4.611316458 4.143537162 4.437350481 4.432290348 4.398427136 4.087643389 4.536329754 4.468712611 4.366730308 4.328129607 4.362188517 4.411982669 4.266695934 4.374473046 4.466193503 4.418052648 4.291367099 4.611003053 4.531031762 4.500411574 4.484850981 4.305267431 4.22070272 4.28426411 4.354801373 3.979346556 4.213690306 4.500839012 4.356853224 4.406925019 4.834954838 4.269912567 4.401149991 4.233262672 4.327497947 4.151271705 4.326011519 4.322991103 4.387740076 4.663657524 4.033720055 4.473244839 4.602146357 4.292599549 4.510383702 4.185267818 4.63872426 4.517647149 4.243409813 4.453039889 4.366750265 4.414654817 4.424820789 4.208432844 4.353245981 4.2988509 4.364784241 4.058330333 4.044595821 4.372309388 4.504592819 4.47954545 4.535341017 4.401440347 4.255582193 4.306239795 4.257846516 4.250693443 3.924352636 4.539105865 4.352093526 4.428641908 4.421103849 4.555750419 4.374414284 4.492695842 4.331347699 4.369638826 4.343833438 4.287608045 4.514484387 4.398163234 4.720604766 4.837567821 4.659339419 4.260583738 4.511803529 4.468905523 4.797788259 4.441818079 4.270032914 4.281925183 4.402468917 4.390695 4.537543713 4.664551285 4.469287794 4.282003569 4.398305404 4.659690827 4.87345427 4.448214059 4.42561643 4.052620446 4.475766968 4.580386216 4.520741699 4.701414819 4.79001911 4.094181567 4.345810719 4.273393084 4.262318215 4.319397117 4.386931282 4.263510781 4.688791466 4.403503291 4.284876626 4.440418433 4.430970774 4.570177471 4.487122204 -Ortho-Hydroxyphenylacetic acid 3.870824929 4.658540671 4.001140771 4.296011389 4.679457982 4.295494865 3.912166117 4.37582796 3.739987581 4.490693802 4.721074276 4.582119544 3.8513424 4.17806315 4.382493395 4.292043166 4.650941782 4.894867285 4.245549315 4.681186246 4.321378774 4.288952907 4.454332789 3.93610227 4.660791399 4.468401701 4.321051354 4.344537136 4.37162237 4.508087338 4.312607769 4.279273908 4.102383975 3.950064843 4.571615055 4.654587511 4.516626792 4.122120003 4.35900592 3.848390547 3.95039226 3.802358333 3.868060096 4.17194496 3.731774232 4.450974905 4.511289055 4.705453265 4.441813271 4.094634135 4.473905961 4.599768772 4.756004414 4.488454927 3.679249555 4.14142042 4.257904956 3.91338478 4.285114944 4.610854828 4.692969302 4.397799724 4.632113454 4.10793978 4.665123362 4.584949031 4.731617145 4.654222978 4.313323653 4.433377294 4.865555047 4.054012437 4.548531822 4.480688142 4.759463222 4.355206877 4.211024568 4.578480533 4.395905321 4.464734086 4.204766898 3.816340021 4.778847386 4.419119391 5.133579188 4.235504349 3.850912633 4.261580479 4.396383124 4.512908172 4.915008669 4.601543752 4.513611656 4.451985595 4.826955999 4.023252401 3.74059767 4.086353451 4.459909177 4.77839555 4.314528073 3.693257077 4.471118536 4.507106029 4.649716544 4.146013896 4.224004105 4.523828997 4.690387208 4.447190327 4.545033856 4.679721559 4.820108554 4.364831742 4.524277351 4.360215619 4.484934702 4.386802016 4.433289433 4.810761739 4.58357595 4.697270206 4.182629498 4.574089569 3.722802553 4.498534471 4.106472267 4.683116331 4.610176326 5.047133041 4.354976493 4.720300752 4.241270679 4.696744538 4.298450139 5.068421422 4.855509567 4.380379622 4.56059746 4.487766885 4.560877685 3.984233571 4.557379495 4.694006259 4.676356517 4.46211292 5.138156339 4.096954295 5.11092929 4.330594995 4.078777656 3.516273289 4.60198434 4.372087774 4.687759768 4.798736734 4.861374043 4.372227774 5.200205012 5.311270662 5.42759631 4.809127214 4.288451074 4.5027486 4.543930003 4.34050131 4.745896821 4.605442284 4.994924348 4.434890895 4.534631955 4.310279356 4.643602597 3.96837775 4.547472279 4.656763031 4.848205737 4.374864163 4.037887693 4.490154962 4.178500046 5.228845842 4.694311557 -Oxoglutaric acid 2.997953327 3.993253058 3.482831033 3.947712189 3.955677222 4.195984835 3.827938384 4.46370673 3.221085384 4.254866805 4.205709234 4.240555777 4.005307326 3.569422128 4.715971267 4.230498602 4.203600932 4.132963381 4.397287684 4.084910561 3.605194779 4.698992952 3.941184855 3.95861053 1.656689636 3.171361685 3.927404771 4.091384806 4.256807014 4.440401814 3.58134755 4.442478422 4.435883859 4.226015335 4.342983009 4.382118092 3.861924203 4.235937594 4.128016585 3.36766344 4.412105336 4.164099877 4.186128616 4.382761603 4.193950877 4.457250674 4.609915034 4.234944357 4.607193359 4.279340579 4.273798429 4.626349884 4.110662675 4.914789988 3.628903363 4.255224229 4.125671651 4.172319944 4.652037443 4.197956496 4.294734436 4.071406656 4.172875815 4.265965069 4.806912312 4.762312119 4.245878703 4.240654399 2.978157444 4.08352973 4.387207534 4.129992593 4.503600646 4.504006756 4.34432582 4.202328239 3.806016331 4.302185026 4.395537715 3.634596545 4.024483353 4.170679177 4.352000928 4.5067432 4.18447704 4.309751701 4.269924486 4.536963733 4.231431828 3.959984 4.151862227 4.114686888 4.680997053 3.876413479 4.151883585 4.4579426 4.483625382 4.606697945 4.09093396 4.690610395 4.062107162 4.759477229 3.238448196 3.854951129 4.059449067 3.817350658 4.094653578 4.146330016 4.302827453 4.287051757 3.940189528 3.5747648 4.302323078 4.218233601 4.10600958 4.171094876 4.507620542 4.285725389 4.205800685 4.359026033 4.330324744 4.199519618 4.374083165 3.943531305 2.918496151 4.207792062 4.553543502 3.768050606 4.504883164 4.108029567 4.566183533 4.33990102 2.94991145 4.33831468 4.431417351 4.395502996 4.095840781 4.594067187 4.74595543 4.314671067 4.679468053 4.842515725 2.657418705 4.715804814 4.410779266 4.530727795 4.653094603 4.223129146 4.359264466 4.505087585 4.610666486 4.221348597 4.459617611 4.103615934 4.060145945 4.559095963 3.676430077 4.376656995 4.32864296 3.982213724 4.064027645 4.364609826 4.555042291 4.153035365 4.15820397 4.447549231 4.564754928 4.269715947 4.656865986 4.727417256 3.612761447 4.298919659 4.356824293 4.187213218 4.446964009 4.164657311 4.658030501 4.07957559 3.888405251 4.630421517 4.569199991 4.660857742 4.619881923 -p-Anisic acid 3.841620372 4.67814823 3.455274772 2.890224145 3.247603257 3.952276744 3.632400008 3.399320117 4.613479081 3.200812591 4.366086847 4.20867478 4.548048451 2.5911613 4.754272237 3.879060498 0.614417554 0.518954984 4.776688666 4.030992394 2.876410388 4.418889644 4.234275182 2.416554615 4.145689617 3.563638012 2.9056979 3.658154074 0.591057595 3.822266334 1.971820352 4.306644946 4.045788437 2.518668339 4.537002905 3.03597474 4.172937244 1.994558569 3.536770475 1.938002307 4.12007797 3.528596493 2.521113289 4.162813884 2.525758231 4.963490927 4.336210548 3.823697556 4.397621243 3.776632773 2.370555269 4.229321753 5.166307498 4.248133437 3.141538344 3.385460948 2.106390669 4.208366301 3.504535902 2.804939665 3.494824135 3.736500067 3.365121484 2.811311414 4.919098739 4.900256061 3.061372527 3.252293408 4.142929007 5.357012272 5.227608659 4.211927703 4.404687034 3.156567014 3.351661839 4.600042867 0.70667874 5.062660142 2.275657413 3.403167957 2.840446595 3.595254836 3.922116861 3.858567962 1.926801019 3.93464401 3.082411976 3.151599931 3.87926799 2.601766141 4.096416876 3.330046569 4.197309531 3.610269064 4.059590068 3.262385497 3.04714323 4.027294281 3.152721874 4.796592707 3.346222634 5.525471071 4.882808562 3.462778203 3.055911367 3.205648342 2.321708386 3.558554781 3.816709635 0.855078852 3.658737043 4.352862885 4.516556023 3.792376187 4.115367644 3.129490457 4.335701338 2.754917803 2.765293887 3.260138855 3.349295923 0.444434296 4.511777769 3.196451923 0.674057441 3.159029546 0.826941912 4.316120947 3.597052854 4.505705357 3.986400953 5.220801924 3.431248314 4.508788991 4.924513589 4.146662897 4.718940649 5.099923345 3.321442487 4.933892359 4.99479534 4.256514462 4.836126413 4.020812645 5.629051758 5.644296479 5.302187429 4.309409552 4.236889497 4.837344326 4.089557913 0.778779327 2.811773148 3.943528988 3.562675979 3.173803629 4.346803359 3.945303794 4.895454707 4.645891958 4.548530605 3.916492295 4.212930971 3.256700296 3.519238182 2.784912583 4.215587073 4.48897553 3.671712361 5.007125826 4.587593025 3.075644058 3.791881391 2.400308915 4.660526358 3.712406867 3.488734701 2.744899823 0.750528737 3.790976994 4.769380285 3.100030035 5.239291832 -p-Hydroxyhippuric acid 4.19843532 4.621760233 3.835598217 4.166668318 4.592458446 4.114811714 4.396440722 4.121999263 4.256156274 4.000214964 4.130368577 4.278923491 4.145819781 4.35235218 4.1729921 3.952865196 4.336801411 4.552977188 4.265798381 4.176261216 4.462127049 4.18177478 4.420362862 4.774721118 4.306754117 4.211846882 4.104355475 4.582892562 4.190535633 4.170568499 4.226987242 4.250890616 4.430680172 4.143403551 4.24535203 4.234323926 4.229801555 4.110849602 4.532582798 3.577343179 4.164302885 3.843926737 4.302656386 4.184038718 4.212014584 4.232138386 4.371300456 4.829479578 4.289774412 4.498746989 4.141690993 4.100376572 4.288794629 4.180112394 4.025261614 4.094521816 4.008629134 4.368240587 4.431093845 4.073730731 4.296298646 4.059785897 4.284779851 4.180525454 4.426283967 4.544505084 4.736952973 4.15136083 4.460892912 4.364888023 4.523698919 4.372308179 4.37744339 4.266168539 4.062775145 4.147646502 4.120537003 4.880869399 4.16470919 4.320909347 4.444234864 4.093628024 4.054689057 4.152025549 4.315307092 4.271724031 4.283705217 4.14873609 4.327580848 4.046412105 4.5420621 4.325354224 4.340727345 3.953599065 4.122076579 4.206174968 4.587845933 4.48362137 4.593545116 4.527751731 4.457871145 4.548365006 4.270127727 4.240685881 4.029739358 4.462459129 4.392778784 4.164311753 4.302045587 4.129884274 4.130548896 4.13481632 4.446873998 4.212946576 3.968228648 4.094676526 4.23880486 3.987038862 4.500410558 3.903581185 4.611987362 4.15102207 4.484340397 4.102800792 4.174494192 4.056830723 4.190479395 4.685930698 4.397142524 4.499293489 4.302477493 4.720777917 4.490552951 4.557491872 4.565277206 4.340336186 4.213375878 4.223720483 4.340073866 4.385925834 4.30601188 4.226635128 4.435014 4.460519733 4.65298726 4.643995773 4.609086971 4.318908355 4.980967843 4.327189403 4.161115007 4.376218806 4.194725406 4.269542316 4.48227709 4.557218664 4.375768288 4.373990484 4.490098704 4.570959996 4.68544653 4.477571909 4.216141871 4.044547343 3.945023369 4.063879862 3.946870067 4.332280549 4.473481542 4.296758482 4.227847149 4.399927815 4.316545667 4.207044889 4.338592172 4.133756605 4.222293405 4.356079297 4.353581256 4.790346203 4.76392933 4.621562561 4.732695128 -p-Hydroxymandelic acid 4.140948524 3.818507725 4.221859857 4.42101423 4.703186348 4.096615968 3.685936889 4.12842035 4.151551883 3.915723693 4.104312477 3.854454695 3.866449817 4.037377672 4.012453042 4.101215426 4.147706664 4.418984061 3.96762532 4.229419306 4.545156009 4.351507456 4.279815175 4.096763049 3.912543491 4.229136223 4.302823242 3.965698853 4.496408074 4.085383312 3.651401986 3.736035561 4.352190668 3.641593855 4.180389342 4.395219366 4.182143623 4.02290813 4.529639259 3.380436785 4.496982028 3.440271914 4.321327466 4.372956257 4.03591563 4.460930316 4.437778329 4.650167814 4.102419515 3.733152178 4.376182002 4.030765483 4.29142906 4.050604335 4.125012116 3.927521676 4.398116604 4.358373494 4.289724829 4.038232429 4.468095395 4.395060987 4.504799525 4.34306862 4.159688824 4.387388808 4.265885353 4.235680036 4.011337087 4.321897505 4.840298421 4.164000829 4.036792556 4.382228584 4.478539902 4.290602685 4.718056848 4.486123487 4.455542534 4.184634951 3.992709919 4.182385818 4.176048626 4.270151305 4.479345138 4.268762462 4.235961273 4.301321641 4.586426603 4.144676363 4.732709866 3.982782103 3.998404872 4.492609307 4.220450882 4.206252701 4.194921717 4.419270403 4.956386087 4.236717098 4.404148594 4.088911384 4.361167474 4.389588236 4.094564137 4.700966303 4.344187455 4.411684984 4.259693857 4.107581051 3.993438676 4.061206412 4.270136874 4.283578351 4.125513154 3.985946988 3.993004753 4.264959604 4.621843016 4.219691552 4.276510588 4.409620922 4.146996712 4.220398798 4.545820009 4.348457163 4.425466063 4.551341607 4.201347284 3.786223133 4.271030825 4.215473795 4.888129918 4.380000561 4.588151064 4.122217904 4.322595462 4.296574205 4.248218462 4.860730596 4.02972026 4.282806775 4.109762643 4.132348514 4.092216169 4.223993643 4.537834137 4.140677696 4.886662462 4.295678347 4.011458473 4.568541975 4.040250951 4.333755691 4.206666875 4.064446205 4.857714714 4.699648177 3.97010567 4.211137293 4.342238569 3.872441917 4.316264213 4.354882646 4.133200547 4.332574545 4.126603009 4.394454433 4.470231501 4.185669339 4.480478248 4.162395833 4.535171161 4.153080377 4.410127731 4.413538574 4.287989581 4.340385432 4.49030945 4.146523383 4.305234507 4.35089235 4.514431369 -p-Hydroxyphenylacetic acid 4.05736231 3.86796131 4.198771191 4.138231392 4.348635683 4.181576934 3.697926818 4.218169495 4.472245884 3.956276821 2.610658378 3.900964462 4.058632241 3.682032226 4.012415848 3.744681105 4.532682442 4.634929908 4.025718671 4.332195398 4.547795103 4.197794578 4.392796683 4.384420443 4.247841053 4.083428355 4.0788081 3.92659288 4.032120458 4.294351305 3.959747578 4.061532511 4.279596467 4.091212239 4.359466736 4.183957993 3.885912461 3.440457584 4.524486852 3.669110477 4.169203488 3.622516677 4.049748042 4.023985992 3.987348555 4.355090342 4.131067238 4.483968401 4.461183029 3.880038351 3.953083862 4.303093382 4.628384687 4.091044278 4.085584594 4.382980338 3.975746057 4.615118433 4.089062713 4.047587687 4.324673888 3.907971067 4.426924728 4.063836773 4.122617289 4.267032609 4.663525461 4.264661515 4.603318853 4.381815232 4.710444473 4.055487475 4.604825553 4.481626288 4.191319083 4.622114948 4.430265192 4.113949958 4.114740225 4.503812382 4.352768645 4.255053256 4.23893276 4.552732381 3.877013224 4.119467647 4.378337267 4.075242181 4.304982009 4.427842001 3.976029968 3.871326759 3.928001994 4.188049983 4.430144934 4.18925736 3.848597567 4.172603723 4.046401582 4.075358526 4.179249341 4.11106299 4.226720672 4.139500564 4.264172098 4.423503069 4.04558008 4.525002851 4.218407439 4.18406402 4.4010728 4.741917247 4.022653576 4.172739282 4.029288338 4.357602987 4.449185564 4.166544506 4.036704272 4.227928903 4.851987623 4.54549929 4.156820722 4.760368125 4.417888527 4.137805173 4.161716362 4.659939391 4.433742771 4.437972611 4.241397496 4.159660625 4.975182204 4.280445508 4.175095007 3.973738042 4.592778935 4.346213716 4.769627035 4.016625417 4.217385226 4.159292652 4.110609323 4.314982294 4.562881418 4.395310218 4.479936095 4.320982547 5.49945148 4.011157743 4.253985193 4.123458673 4.244874436 3.983372263 4.013200286 4.121063333 4.929453452 4.52560507 4.129709121 4.341375697 4.472469075 4.048510841 4.590297949 4.667542863 4.1009301 4.27097614 4.475825216 4.427834134 4.609073701 4.334693385 4.103770273 4.400486573 4.156704805 4.30313939 4.437082614 4.034686686 4.361433342 4.658843679 3.893735867 4.821383172 4.331688869 4.102464268 4.149684354 -Pantothenic acid 4.367247334 4.483831887 4.281965459 4.201389969 4.367093307 4.12143302 4.116223426 4.455311359 4.345771044 4.339761847 4.415714856 4.577301648 4.31245042 4.200481881 4.520045129 4.079488089 4.404947443 3.71592691 4.406727743 4.481110712 4.12792603 4.741976115 3.891665182 4.362649916 3.795060816 3.895104953 4.267307785 4.149310701 4.456598689 4.464810614 4.144509363 4.549585288 4.204224416 4.023307814 4.407977745 3.322433049 4.159305389 4.241945576 4.281161172 3.605063616 4.223968995 4.362257074 3.65686753 4.196034505 4.172503302 4.352842212 4.019248944 4.133868215 4.496883345 4.33461246 4.212738878 4.429278162 4.477538045 4.461608446 4.387688289 4.45605307 3.961672363 3.894944727 4.484136257 4.284984462 4.542346383 4.435083315 4.385524588 4.315954538 4.565564798 4.927870414 4.089774808 4.292940343 4.234355686 4.414531157 4.227434152 4.336180565 4.644676488 4.375246001 4.325309151 4.086457004 4.08048769 4.480145304 4.325993583 4.395026441 3.796087812 4.230551192 4.403325775 4.335946458 4.157573648 4.152677338 4.059275786 4.333274323 4.655365081 4.057558462 4.230659779 4.374384326 4.031423709 4.089169667 4.308833452 4.457194778 4.305629722 4.547441221 4.316191265 4.511205624 4.384161141 4.752292673 4.496341379 4.303808179 4.495719734 4.261743852 4.387575654 4.329833962 4.328075416 4.309064148 3.991747011 4.162008584 4.305513103 4.645539861 4.260700212 3.997418543 4.294622108 4.403559361 4.289771737 4.349053053 4.24303012 4.060536512 4.652879333 4.360037976 4.337169958 4.423376395 3.922090058 4.297968547 4.384007881 4.217886457 4.566773336 4.627353261 4.37133688 4.500611435 4.450545436 4.784615594 4.296664344 4.088751388 4.465215779 4.648054729 4.747642088 4.295713765 4.219996876 4.698669672 4.315893022 4.458067602 4.817227593 3.933629629 4.580695619 4.578985553 4.646978852 4.58074936 4.638262927 4.257246118 4.400916286 4.463858522 4.450558697 4.4422835 4.349466063 4.374542518 5.508215221 4.636987861 4.68068667 4.437582411 4.40132205 4.178136085 4.431910677 4.382453613 4.646802468 4.622836155 4.571494029 3.967261522 4.325201427 4.271679139 4.344753321 4.167783673 4.375445703 3.873315927 4.209552825 3.69941405 4.630314885 4.594166143 4.526163619 -Pentose 4.119871721 4.219937702 4.354550608 4.294260166 4.465689501 4.250879597 4.277679997 4.278462672 4.657936971 4.128114826 4.215473458 4.160792962 4.069193579 4.316303496 4.098270878 4.13463717 4.232189782 4.331623689 4.413289683 4.350021378 4.403003927 4.151769662 4.668216148 4.295610896 4.768855099 4.518023446 4.231636572 4.409638319 4.160768728 4.334588535 4.7354561 4.311383982 4.19214026 3.909024698 4.216080369 4.006302205 4.416614846 4.15698254 4.580017748 4.31042454 4.05081232 4.111825078 4.302163524 4.105870438 3.976648242 4.34502477 4.466541671 4.171811023 4.16773866 4.329820687 4.293309999 4.24586205 4.396878621 4.249975197 4.210546911 4.480785766 4.50617367 4.306196712 4.250123501 4.199471831 4.534039978 4.235963569 4.301360706 4.396095811 4.204462535 4.36350881 4.523499447 4.31571048 4.836016385 4.249257321 4.355335579 4.606089408 4.343779092 4.390043073 4.559331338 4.446740347 4.444222905 4.834768793 4.345083824 4.422871318 4.42122223 4.337982279 4.147207465 4.311280736 4.334168268 4.224429493 4.335981722 4.406547647 4.257768948 4.45977675 4.328731126 4.430806359 4.235394427 4.251938246 4.178799861 4.315720111 4.241424315 4.647214429 4.411578641 4.644016049 4.145104132 4.306021313 4.418724889 4.244636079 4.20138108 4.533932279 4.467155316 4.407129585 4.245012444 4.343094395 4.452680978 4.464509528 4.099847 4.26006406 4.436671925 4.121763515 4.624037483 4.076161018 4.216534512 4.139958453 4.470772562 4.190182995 4.436567766 4.276442749 4.386747999 4.112255727 4.515114382 4.418888881 4.295222522 4.9308117 4.218017524 4.765391656 4.890318753 4.553737621 4.399243593 4.334164537 4.572322729 4.352859056 4.61105258 4.378584054 4.328201951 4.153073167 4.81539247 4.407779562 4.808601681 4.420646725 4.752444141 4.546169018 5.003417858 4.452155384 4.187523527 4.325115302 4.19117674 4.670860083 4.694087008 4.698875239 4.79193488 4.253359343 4.24021432 4.867837714 4.691353264 4.408002324 4.244441404 4.210238198 4.249258084 4.185131334 4.17919891 4.328089997 4.386445426 4.177845281 4.143571523 4.24560518 4.108481009 4.181567401 4.316960545 4.13784407 4.254798859 4.217586696 4.263808327 4.34668206 4.374921156 4.29050139 4.274382352 -Phe-Tyr-Asp (and isomers) 4.379156111 4.227932317 4.004176162 4.214129481 4.154740736 4.340768134 4.466498085 4.303681771 4.379938142 4.315440218 4.491396854 4.436651568 4.31590619 4.436574575 4.350766404 3.948406925 4.314086102 4.275870681 4.535510139 4.457980179 4.354674737 4.236558235 4.177595748 3.718404165 4.274878632 4.257635492 4.16849056 4.257669335 4.313065163 4.166427679 4.244440021 4.404214991 4.332048578 4.248106775 4.310693137 3.992532242 4.320209365 4.340412043 4.473040844 3.819547163 4.361746928 4.164412154 4.200483013 4.213904114 4.11518848 4.373518441 4.293502236 4.048312344 4.467111362 4.680139607 4.281778862 4.246824447 4.087680253 4.387434877 4.329440002 4.356477257 4.233739948 4.255008844 4.256774127 4.277535147 4.463307778 4.339411306 4.468078703 4.515931208 4.466491377 4.318803709 4.227502262 4.36232443 4.336244088 4.204547371 4.562732239 4.319251694 4.385613167 4.461615802 4.234106919 4.383164833 4.141358399 4.785769328 4.479756237 4.34956587 4.287002151 4.348522344 4.257333879 4.504073087 4.108382036 4.315915961 4.316182977 4.530741574 4.506830041 3.965284799 4.41712613 4.792596739 4.602594141 4.330410156 4.316099593 4.400810032 4.342201446 4.585693731 4.544985343 4.727896855 4.552019159 4.369932479 4.376947846 4.410270346 4.436935234 4.118827162 4.591438392 4.470255181 4.388563451 4.515402187 4.053751632 3.943157069 4.457779878 4.415306531 4.431574367 4.281264572 4.690607827 4.102430414 4.341032441 4.063224607 4.079544418 4.277586964 4.632199784 4.031482482 4.149513409 4.334901541 3.892749315 4.027514592 4.314948837 3.761268962 4.231934661 4.264209954 4.297219764 4.582569433 4.592493115 4.505244156 4.42985341 4.249757849 4.34534646 4.441015261 4.728023364 4.355933294 4.512004874 4.36835759 4.574413454 4.245437035 4.634240718 4.165469091 4.822346925 4.408703485 4.04261215 4.190243132 3.825264392 4.338737149 4.849095597 4.676471169 4.356126615 3.90494047 4.648283079 4.544804112 4.723229642 4.452135141 4.305023406 4.037882863 4.210850837 4.226067132 4.022974499 4.207246625 4.671045094 4.335831087 4.234674038 4.096636288 4.434848897 4.254186733 4.172721514 4.207995378 4.386079457 4.571789215 4.059207749 4.385172228 4.541536144 4.767153034 3.997265908 -Porphobilinogen 3.873927113 4.181048155 4.136767309 4.162674888 4.461157419 4.170573444 3.982546315 4.270354416 4.273039905 4.288919139 4.570908001 4.277645912 3.793927527 4.076542976 4.134035026 4.377456236 4.255352161 5.145749782 4.362922373 4.128284387 4.281163187 4.255700616 4.389500673 4.198064382 4.099758996 4.250535348 4.449570449 4.112408366 4.304340735 4.310021004 4.07695445 4.117586923 4.080296523 3.798107753 4.202380073 4.166050387 4.164065401 3.814699992 4.165492415 3.91072026 4.518137937 3.606117296 4.384786953 4.583740343 4.06432618 4.277926146 4.046541997 4.245677684 4.322047372 4.323421686 4.465878268 4.311599054 4.343216295 4.250810035 4.28129383 4.342599425 4.540885946 4.625025473 4.461626229 4.187417861 4.62484201 4.221832854 4.235719028 4.407137444 4.449755152 4.410327973 4.989324729 4.236278394 4.208204142 4.412758885 4.167296775 4.318131601 4.279654289 4.432272273 4.355548232 4.277077556 4.291611822 4.576975282 4.688588491 4.551028985 4.242067153 4.207482229 4.210452327 4.295538595 4.22182383 4.120176811 4.098075341 4.393289561 4.407305695 4.486272511 4.40262124 4.137285345 4.172125889 4.230774203 4.3444091 4.453885748 4.470691472 4.212433886 4.47019463 4.275877117 4.057396632 4.445322715 4.166119238 4.225532267 4.260620943 4.649177611 4.241158703 4.35311746 3.986270993 4.497736839 4.187863765 4.381269427 4.406922014 4.27303819 4.217842802 4.068648775 4.634413499 4.346050823 4.110135105 4.275678776 4.47166599 4.134919636 4.535103537 4.734691106 4.397031287 4.412495201 4.475282165 4.33755279 4.3776055 4.686904646 4.498734391 4.476378645 4.455380185 4.449074039 4.324208009 4.365883484 4.436777233 3.435033177 4.398008961 4.359481703 4.40575705 4.160172614 4.482901445 4.448295006 4.517324818 4.333445124 4.45993167 4.235318607 4.644306052 4.420501728 4.284397738 4.4430976 4.319779576 4.336040731 4.626692199 4.454550188 4.401833974 4.20803863 4.264486702 4.626944765 4.449969012 4.169323882 4.437123299 4.522648764 4.470288321 4.792206286 4.488967708 4.574836461 4.660166616 4.244194973 4.46980505 4.398515307 4.331418009 4.28136673 4.3648762 4.444910178 4.562721827 4.369843173 4.380710633 4.479089002 4.347467684 4.361606999 4.640743992 -Pyridoxic acid isomer 1 4.264819199 4.103787627 3.887146735 3.856185626 4.602856679 4.069685985 3.957622391 4.202148172 4.155964515 4.112236976 3.975255063 4.29219003 3.844729789 3.909667528 4.355590357 4.112186714 4.228109216 3.958438437 4.048373376 4.650212892 3.614607712 4.761749962 4.421921703 4.285466177 3.739609538 4.289163317 4.276782792 4.08700669 4.456312491 4.25967544 3.674610753 3.750833528 4.218934161 3.717938625 4.700949901 4.436243606 4.439237041 3.667646637 4.037174771 3.562816335 4.492597661 4.228232857 3.882085275 3.940136128 4.09656269 4.486018766 3.870279224 4.344156893 4.691412898 4.831949863 4.235091057 4.557447407 4.130417251 4.486144176 4.438607866 4.180773629 4.351686238 4.369726061 4.364481128 4.321247731 3.939037088 4.670810347 4.448168121 4.175271855 4.539397483 4.466687092 4.316178864 4.325638829 4.10347642 3.865998703 4.823856061 4.26464455 4.486019481 4.221542536 4.237028419 4.169899394 4.179547984 4.132325119 4.110391733 4.27014303 3.972445983 3.953368565 4.236628801 4.402763057 4.125805881 4.202656347 4.174005287 4.292596793 4.682159817 4.084197395 3.754464879 3.937341215 4.188266783 4.363257434 4.470785172 4.343701563 4.201280383 5.795654058 4.541553693 4.25722027 4.503431163 4.693042574 4.330434909 4.473568376 4.524739255 4.207236457 4.457168421 4.251665114 4.368422561 4.104339925 3.976649324 4.109056165 4.405195926 4.314572869 4.285596158 4.244030854 3.741179095 4.16170832 4.418902168 4.258469754 4.455772322 4.69269206 4.337773791 4.136907686 4.512565697 4.271876865 4.312526113 4.227665455 4.591549696 4.108779405 4.351904667 4.059870789 4.171731625 4.442439639 4.407173946 4.488694963 4.357501068 4.309730593 4.46297114 4.35404029 4.158410862 4.141364494 4.770041072 3.921049558 3.938507514 4.348566645 4.424484274 4.169944189 4.2041828 3.945854367 4.310445112 4.312146907 4.446034954 3.780346245 4.029180746 4.197413711 4.076096457 4.225577482 3.814738211 3.986999692 5.123458608 4.085895748 4.24649997 4.52217256 4.336618661 4.635701052 4.600673151 4.481214623 4.569517367 4.371816058 4.581913598 4.237584798 4.284817176 4.217788424 4.584269736 4.079932532 4.109106187 4.266889125 4.167132899 4.190732525 4.307299534 4.343830247 4.434036564 -Pyridylacetylglycine 4.042991845 4.21032699 4.099646284 4.309022212 4.386012889 4.398878593 4.195925543 4.385432396 4.030210987 4.415859504 4.362366845 4.448932883 4.226969951 4.045274167 4.216427591 4.260473293 4.236345036 4.112286095 4.252136083 4.395046014 4.15288747 4.37100491 4.104235233 4.255684221 4.064337793 4.070409927 4.382614505 4.295542132 4.489714707 4.34505446 3.800032964 4.195880016 4.380279169 3.914009556 4.258167038 4.340718693 4.30839512 3.959208081 4.47164672 3.928025576 4.475867298 4.352749288 4.009209356 4.32895183 4.247008497 4.455641963 4.296864467 4.366877024 4.377557057 4.32165334 4.138156381 4.437185501 4.619823482 4.560737277 4.440055204 4.12522324 4.471238641 4.518166048 4.503480461 4.328339555 4.371554151 4.315219104 4.542337389 4.503182762 4.607558678 4.422271235 4.345219565 4.483151752 4.158919228 4.69752083 4.417843095 4.403220444 4.328740626 4.598514129 4.405837148 4.240850916 4.234039254 4.180140233 4.389289789 4.54881315 4.115922636 4.344072521 4.259365322 4.314701951 4.37200863 4.551560419 4.307100349 4.22714068 4.471541133 4.351771423 4.728102573 4.250562271 4.270256349 4.330308639 4.572226856 4.491542024 4.383985047 4.338460212 4.625564988 4.509122541 4.227242652 4.29799515 4.470676279 4.5748393 4.387221405 4.306126752 4.56338414 4.381149817 4.36853998 4.331051703 4.051344812 4.146306333 4.371347065 4.380367318 4.20837015 4.11731501 4.272920081 4.228597819 4.310783714 4.519180413 4.690801474 4.38313131 4.625963566 4.245021569 4.485415953 4.366597015 4.131922485 4.15041966 4.338845 4.023274266 4.487896215 4.119189963 3.777620854 4.629820138 4.431361796 4.357124988 4.374066385 4.35103391 3.809224093 4.185979168 4.525742517 4.184597694 4.201596689 4.470285463 4.405949718 4.423398925 4.501812832 4.064266688 4.181762332 4.430002781 4.405850129 4.531333018 4.402607901 4.087334498 4.56899762 4.408212531 4.222787827 4.393317483 4.17858613 4.385807332 4.640097609 4.405474231 4.370818488 4.341298318 4.584067096 4.403255979 4.495063791 4.193452212 4.600589925 4.479885141 4.578150087 4.180420451 4.488254561 4.385279377 4.474134903 4.431225358 4.496193486 4.29825967 4.5248521 4.220961078 4.70252771 4.704379463 4.584008587 -Pyrocatechol sulfate 4.452942268 4.281094021 4.239741313 4.186333009 4.060465931 4.282089235 4.098804246 4.218382543 4.560716274 3.790356495 4.255926391 4.357877449 4.122079856 4.128600347 4.329101172 4.172429473 4.213921643 4.446184688 4.377532675 4.430559695 4.353444407 4.229803339 4.569526967 4.147555959 4.536912291 4.484772013 4.117851592 4.07894434 4.346167509 4.23989747 4.342622862 4.14501768 3.97815995 3.924294079 4.217068517 4.117804164 4.420189864 4.309973611 4.647461775 4.094548645 4.264716063 3.841567588 4.14651541 4.210736803 3.947304993 4.461308418 4.217984476 4.11769865 4.283273069 4.243818106 4.238755132 4.191104128 4.269170078 4.309801813 4.072865665 4.395226389 4.38234509 3.821174502 4.247200872 4.555804777 4.529913421 4.436393623 4.326217697 4.155658749 4.490483506 4.284693871 4.538235021 4.387158416 4.497050524 4.29832622 4.620718952 4.345991941 4.33624304 4.419431838 4.41985945 4.37740988 4.360086886 4.793473401 4.301337244 4.226587796 4.421730694 4.202872482 4.161752874 4.23443884 3.906884932 4.133233616 4.211327461 4.448421089 4.469381648 4.458506426 4.405768745 4.514945691 4.190574076 4.209055099 4.193731885 4.218487555 4.00834538 4.434380239 4.452833297 4.575112292 4.213779599 4.39990054 4.325718968 4.278140379 4.164449135 4.445398465 4.435497224 4.302743933 4.26356807 4.534303115 4.302440982 4.373890358 4.550625771 4.122333175 4.47011902 4.232206978 4.552186032 4.042350903 4.241909864 4.045684994 4.445092697 4.181007781 4.395192068 4.336078545 4.418438893 4.234701687 4.385299036 4.3658378 4.142063581 4.793846239 4.233819573 4.574474674 4.61406951 4.580705947 4.59647548 4.180978965 4.347278883 4.299974391 4.970936326 4.396895975 4.54210523 4.206704428 4.690032175 4.355108593 4.728064586 4.311681713 4.696468324 4.435072949 5.013804122 4.39027052 3.998090741 4.14588842 3.956809967 4.54205792 4.465166163 4.452902965 4.786058184 4.185581116 4.003309395 4.768004424 4.72720122 4.216698377 4.182351566 4.234124847 3.966746246 4.105529851 4.024941215 4.468606074 4.407870066 4.430394972 4.074229144 4.215413018 4.173349378 4.337385783 4.097998022 4.07731427 4.172790598 4.420439902 4.128882577 4.261934051 4.412189637 4.329814223 4.230007965 -Pyroglutamic acid 4.013842815 4.188312874 4.202476277 4.209444222 4.246487149 4.184347049 4.091154917 4.047518309 4.407469367 4.146465942 4.098654742 4.211437065 4.11483148 4.039582951 4.142495944 4.083169719 4.209294408 4.154260011 4.406318949 4.399642084 4.117807919 4.2047482 4.786186945 4.235600842 4.557513462 4.317404582 4.257847969 4.274328402 4.196528587 4.201391692 4.25917282 4.093610526 4.135677618 3.89094674 4.232711587 4.233675003 4.271068353 4.116743137 4.25586463 4.205877026 4.363468736 3.877112761 4.141461721 4.602344318 4.06105723 4.16605457 4.216089324 4.263804794 4.2932128 4.199912886 4.102885027 4.164596806 4.419578783 4.162636691 4.224613953 4.394520095 4.595545205 4.079658622 4.027507872 4.184902297 4.590981971 4.202962735 4.15196659 4.352261584 4.188161991 4.33846269 4.357706348 4.150041743 4.404670134 4.225231361 4.583043227 4.349888874 4.218207382 4.317227536 4.291675442 4.24037171 4.281911603 4.384953942 4.449188443 4.396245426 4.293884735 4.113952058 4.216665167 4.138714952 4.410723129 4.189034919 4.134110711 4.464513059 4.374130687 4.37695277 4.455034222 4.529323888 4.149616353 4.276660107 4.204749302 4.353621671 4.067349137 4.499644346 4.493029964 4.415227647 4.296063465 4.121987526 4.428202149 4.287082326 4.131199191 4.38198089 4.427605165 4.261986508 4.13418033 4.182910308 4.235844747 4.306820558 4.327048223 4.01607882 4.328466836 4.108020647 4.402214491 4.099190553 4.323499468 4.219547908 4.573692466 4.244233446 4.266409881 4.206343294 4.451648795 4.193972421 4.403388718 5.412193964 4.362064414 4.522796297 4.233366906 5.721490134 4.481957146 4.36856755 4.41061672 4.113086704 4.515517156 4.143517552 4.763330773 4.449634674 4.308078296 4.055880808 4.648491419 4.139100169 4.449903925 4.125578133 4.634972207 4.28957406 5.056631706 4.176783229 3.999993022 4.330930497 4.122089452 4.204084943 4.406196446 4.386170727 4.357840767 3.841891448 4.173465971 4.536408327 4.708647365 4.327946659 4.178730197 4.334587901 4.209925843 4.126995141 4.120913487 4.32686551 4.423143656 4.215670777 4.173833466 4.367713845 4.233705443 4.108685965 4.212770105 4.210922823 4.245704624 4.389884026 4.202785829 4.220507092 4.329617796 4.428668419 4.342312715 -Pyrroledicarboxylic acid 3.854579114 4.059364419 4.426634009 3.763358298 3.828248673 4.317047209 3.653239518 4.111334911 4.777541613 2.622717807 3.677787331 3.408444104 3.762430308 3.037436447 3.787293714 4.069635086 4.238515185 4.261964146 4.274529508 4.165879474 4.37503895 3.263420848 4.931663419 3.358254306 4.587461819 4.691596125 4.285182752 3.821239459 3.537697775 4.359533441 4.786093202 3.861779654 3.342007118 3.362664867 4.027628354 2.736417731 4.494857717 3.095008545 4.582017749 4.394177721 3.999205283 3.591238846 4.608953614 3.920741146 3.967034181 4.6579082 4.277916818 4.267594064 3.918868237 3.71440331 4.192358479 3.523575342 4.12407591 3.880367189 3.933289044 4.267696039 5.039733374 3.970872993 4.309639824 3.60353218 4.424784465 3.731856439 3.929041828 4.223397639 3.640394033 4.800906563 4.535811871 4.184077072 5.142957315 4.656231545 4.519334234 4.686885134 3.851437572 4.240032633 4.581950141 4.542876815 4.010406141 4.859471421 4.377173938 2.972977143 4.371862588 4.355159769 4.047843455 4.147332046 3.416652185 1.329789387 4.213418972 4.953308754 4.490477118 4.406039747 3.640817037 3.705879148 3.897129282 4.31138347 4.163960075 4.300168507 2.723831499 4.56932769 4.724611784 4.452748386 4.174484931 3.696974094 3.664942173 3.799775746 4.054642892 4.207904352 4.214112617 4.700356179 3.892409252 4.538983165 4.342201507 4.5692299 4.550031042 3.969627003 4.258433595 4.424413206 4.507690199 3.705676361 4.47922391 4.066068482 4.077938823 3.570837788 4.309784225 3.723210713 4.149492213 4.139991864 4.821173146 4.69416412 3.968458101 5.100034062 3.814516819 5.027327444 4.852634907 3.462003239 4.249748147 4.275777659 4.536632409 4.429400869 4.734176044 4.698283326 3.947454229 4.08947485 4.901733262 4.476970558 4.973645733 4.341417189 4.468495562 4.491827043 5.394516232 4.465347369 5.031729314 4.054094909 3.330805759 4.798448498 4.534364455 4.778212618 4.875325796 3.91753572 3.714145477 5.052434824 3.992669252 1.87851345 3.862180586 4.1225882 4.000996516 4.057040543 3.432638137 4.374123325 4.381139269 4.314721512 3.247179474 4.245774059 4.346498136 3.983524123 4.643219212 3.092427604 4.023887592 4.04184372 3.609924791 3.361971531 4.300861991 3.383012094 4.490839591 -Pyruvic acid 3.2294447 3.843605903 3.555714319 3.766176294 3.9850185 3.911799496 3.761245558 4.053891494 3.703902512 3.956699772 4.045294524 3.587880766 3.67423758 3.570043632 3.887100829 3.71025496 4.214226161 3.957779199 3.976196323 3.919245818 3.843025872 4.042436904 3.80446762 3.746318817 3.389486364 3.660104216 4.293777969 3.739373575 4.305703748 4.229059796 3.561759746 4.167141526 4.060358412 3.627207116 4.004860017 4.018798122 3.95382979 4.96055597 3.888572435 3.459311038 4.045783288 3.885893624 3.948278672 4.03136454 3.731009619 4.032480575 4.147974155 4.087402319 4.349814369 3.897689375 4.231372515 4.064129562 3.985308254 4.112122315 3.705466047 4.160780936 4.041754141 3.883258836 4.211096957 3.965846892 3.978731775 3.898213623 3.931016783 3.725286156 4.073220289 4.556007083 4.138106033 3.988883399 3.710231178 3.870261169 4.205405747 4.115582199 3.97203181 4.118544271 4.060153378 4.026814738 3.685109799 4.230371942 3.9867026 3.853026494 3.562693776 4.33315937 4.040134597 4.153041493 3.822209283 4.199282077 4.031680137 4.030984531 3.866695239 3.855035696 3.96170596 3.906239378 3.883787689 3.733800144 3.881230102 4.32748352 4.294087386 3.960115328 3.863012886 4.142489651 3.899288315 4.147714565 3.794032874 3.930106936 3.767974951 3.795401965 3.951157827 3.866192504 3.929857887 4.274195794 3.670991126 3.629715859 4.067656673 3.923321806 3.869677545 3.92676383 3.895299561 3.894855792 3.87907668 4.325806777 4.167930503 4.119907612 4.21017052 3.906369681 3.788762928 3.842935054 4.294224555 3.903768764 4.124530821 3.861607166 3.858652364 4.055664243 3.856563933 3.868157041 3.850977152 3.920151209 3.942328236 4.165617303 4.437698708 4.048982673 4.066357319 4.160697288 3.3972272 4.221227172 4.002245973 4.07971399 4.306162859 3.721016847 4.194464611 4.09022797 4.040569547 4.016677626 3.957898676 3.942939736 3.833773778 3.947216555 3.795651844 3.894276439 3.815415279 4.017282735 3.930370386 3.991492216 4.081504688 4.137284074 3.950676482 3.785027417 4.143087459 4.324116605 4.316397611 4.039188003 3.69557932 3.973950535 3.898082144 3.758508068 3.877212845 3.717605553 3.943230856 3.916129555 3.943488816 4.157750248 4.109323435 4.003650254 3.882996846 -Quinic acid 4.128022579 4.168760741 4.295170907 4.533187887 3.685546068 4.459419655 3.288560982 2.478387705 4.609045176 4.589248893 4.264874894 4.131776602 4.306133559 2.884534579 3.981475827 4.290301655 4.255466321 3.66759262 4.386240402 4.35377852 4.470196854 4.269261907 4.690219256 4.348301322 4.760091628 4.564911913 4.277410867 2.514187419 3.871439564 2.401970428 4.732005274 4.454358888 4.251352852 3.703407249 3.003091342 3.757674808 4.578727258 3.207569678 4.434107243 4.307125905 3.873225155 4.442626052 3.227629373 4.218743321 3.700804891 4.46132076 4.167095711 2.559844916 3.236934993 4.559719333 4.152463835 3.938745035 4.121693323 4.347113499 4.48769076 4.299635646 4.482480627 4.130994885 2.354327183 4.372537506 4.576020376 4.295298528 4.341087842 4.405203089 3.645970766 3.563584543 4.10409149 4.497579246 4.865082063 4.183718797 4.830931412 4.599137016 4.436283523 4.570429661 4.428274316 4.509338764 4.281873073 4.95629524 4.150018113 4.326603438 4.54183606 4.576556172 3.833419551 4.788645529 3.874043217 4.203214173 3.997906628 4.514788628 4.664222711 4.680167071 2.962311372 4.2753686 4.358198121 4.75751362 3.521918157 4.395425362 3.683085602 4.754968551 4.241310366 4.879172582 4.334200589 3.842363883 1.81295007 4.151322673 4.177687869 4.516878544 4.689843848 4.524157969 4.251486879 4.751241149 4.3993775 4.526590473 4.310426245 4.391614593 4.529305587 4.205538868 4.565822509 3.718330078 4.344941994 4.409662578 4.626989004 2.99256157 4.585895833 4.419101295 3.352960248 4.235866272 4.533961908 4.257714551 4.292380258 5.072789857 4.20546342 4.64915713 4.975216311 3.815103487 4.712280677 3.147665665 4.415998726 3.560563395 4.761358965 4.210108471 4.600317877 4.394180748 5.051862866 2.243739801 5.051576727 4.43622963 4.996038263 4.337334063 5.188803906 4.63123598 4.007778902 4.403208958 2.350875284 4.577332893 4.569936968 4.562652643 4.756893046 3.814785962 3.310757607 4.973969502 2.985531007 2.946014739 3.264690876 2.841876292 2.914897877 3.757722984 1.217098255 4.217605035 4.450511087 3.327658004 1.667391826 4.501886858 2.456828173 4.640039086 2.567376572 3.284486362 2.302849371 4.489767625 4.252573554 4.057719476 4.095065603 4.031562868 3.91706933 -Salicylic acid 3.925518082 4.035195971 4.5883271 3.847884613 3.695890564 4.100362812 4.158632572 4.002481235 3.648724074 5.823615583 3.769767338 3.415179194 4.219493821 4.86066326 3.347440671 4.055732504 3.023362123 2.536248816 4.21241967 3.716968204 3.487607924 4.264724228 3.360201611 3.664865648 4.470893181 3.491812176 2.953202863 4.047609223 3.157043077 3.083276313 4.095700175 4.5559707 3.734333775 4.028777085 3.093673202 1.444256034 3.099840132 2.801124401 5.137744645 3.827829519 3.57803436 3.260438716 3.193100994 5.509455669 3.205288246 3.283103731 3.345729541 2.92740373 3.167156178 3.41093249 3.398235016 2.303975215 4.155495144 3.446519964 5.204929441 2.796690621 2.358265196 4.189447187 4.97979158 3.42623018 3.866853177 3.18358818 3.705148602 3.133948316 4.024278085 3.14078385 3.597403714 3.712374012 4.674007316 4.765613289 3.918148547 3.557964947 4.385415488 4.133747631 2.55548391 3.074524137 3.431348839 4.492914216 4.202071133 3.495335135 3.967792187 3.217560367 3.156421888 2.810789538 3.363505468 2.850465711 3.591907073 3.14452569 4.146763047 2.486982493 3.268661585 4.782400902 4.28960336 3.621119394 4.034275993 2.752368019 2.932808434 3.234499307 3.069526304 3.900218887 3.179726265 4.894320537 4.267031816 3.697107945 3.473474581 4.087165274 4.102824906 3.473900212 5.288672554 3.72875648 3.745443367 4.428919726 3.948154133 3.774784129 4.272672814 3.946919194 3.96680245 3.259699189 3.03068318 2.559535824 3.664928793 2.846839322 3.473221379 4.113499328 4.409442284 3.861618963 3.539470123 4.517628785 3.986443681 4.237410931 3.184097302 4.003168096 4.847979347 2.79880742 3.335411274 3.444641282 3.844077484 3.993723664 3.528890153 4.54719652 3.85537092 2.99748052 4.245642544 4.029724291 4.146009191 4.239040747 3.995450891 3.964939957 4.035283383 3.193018683 3.022493223 3.500831612 3.737490371 3.86367482 4.566501818 4.106954951 3.657577566 3.809355699 4.021846494 4.267287531 4.674386362 4.309696625 3.650610964 2.916432599 3.422667166 3.056954892 3.489730344 3.311029341 4.05815664 4.082048214 4.184269525 3.558799239 3.185054421 3.420641151 3.904303363 3.73329128 3.738333835 2.359633687 4.000295019 2.782454862 4.045779722 4.275853474 3.868478396 -Sebacic acid 4.298555268 4.316858535 4.387094407 4.026013055 4.516984982 4.547072723 4.282560639 4.670899734 5.017336121 4.563748127 4.553187929 4.346599872 4.261236226 4.378770052 4.542229999 4.491316482 4.413607967 4.651304602 4.428966572 4.665731364 4.245685996 4.988373031 4.405413172 4.257716618 4.315631146 4.706686729 4.108902479 4.2357287 4.481226924 4.467081517 3.928407937 4.19931723 4.398839515 4.186042285 4.358087765 4.09499758 4.494340852 3.749516871 4.599855351 4.327760827 4.288708933 3.627599004 4.087643961 4.262129304 4.530826915 4.563930328 4.224525709 4.461182329 4.47916709 4.789513778 4.405070067 4.422549994 4.402651381 4.623782724 4.614527744 4.448409677 3.84157317 4.557315869 4.400956333 4.417914886 5.026830525 4.300994082 4.361824305 4.486165102 4.561142729 4.707734755 4.837446902 4.5223813 4.323099623 4.424828039 4.712575316 4.469480349 4.684188393 4.510145229 4.771669607 4.334306898 4.174608134 4.33760734 4.498937684 4.798892867 4.221297407 4.29301081 4.546123748 4.582348037 4.350395865 4.309700108 4.581973598 4.340437115 4.494844122 4.148700028 4.371509884 4.26766615 4.725835844 5.056952271 4.736886676 4.602653547 4.223366428 4.308148897 5.07037142 4.951851542 4.480412831 4.681173361 4.54094933 4.665003005 4.449876138 4.8753044 4.62959568 4.30576659 4.762041403 4.672347447 4.207255542 4.227813115 4.411994843 4.700513714 4.672484549 4.539954799 4.209507941 4.273936188 4.727028085 4.684662705 4.913020345 4.574709256 4.268849413 4.538584409 4.967562478 4.428501974 4.354777856 4.563733674 4.155158823 3.961840024 4.425254906 4.483130973 4.57515467 4.234613955 4.37584757 4.188007471 4.658944933 5.000679498 4.273578987 4.746413745 4.501040047 4.739362016 4.208149194 4.547150173 4.439019594 4.668770636 4.984581049 4.740483592 4.651999841 4.336164594 4.290369822 4.200108987 4.28154867 4.260287805 4.468531839 4.369895939 4.684927562 4.134826991 4.097824073 4.646122812 4.610300162 4.463753404 4.479189993 4.497785148 4.495440985 4.248585163 4.675045099 4.755728353 4.864248932 4.755550339 4.440132536 4.468152889 4.235826268 4.05616641 4.561905501 4.759717692 4.401025762 4.512930545 4.512006366 4.880794684 4.335057688 4.650956667 4.544485632 -Suberic acid 4.283357894 4.521645928 4.159624866 4.125570405 4.452634104 4.53542272 4.099827742 4.381655452 4.351379191 4.424450713 4.46091251 4.02922461 4.071142157 4.219656604 4.314138133 4.422525911 4.301566401 4.702656971 4.221069832 4.408334443 4.618071858 4.604806366 4.474656029 4.518038557 4.449238781 4.379907286 4.180994998 4.24743405 4.323730427 4.230315656 4.065658453 4.215773586 4.017466815 4.021412937 4.337847427 4.207433299 4.500680389 3.986565698 4.34660985 4.413725123 3.718601747 4.04859078 4.305140761 3.918934467 4.433824104 4.095601961 4.338914485 4.558247614 4.251144575 4.586909006 4.429677472 4.145296378 4.286177418 4.387352863 3.739471886 4.517958886 4.0888315 4.38195026 4.163649178 4.127921884 4.446732967 4.127805755 4.327475574 4.18607893 3.780536407 4.255501014 4.810679271 4.143086489 4.336259615 4.090909391 4.64632557 4.241134282 4.638210027 4.594096662 4.458397522 4.24102841 4.08455917 4.274537248 4.53499753 4.839944827 4.082757564 4.091058902 4.498809516 4.149499948 4.650827377 4.505248625 4.316351258 4.428941768 4.42095798 4.482573305 4.615800502 4.471119379 4.085379987 4.684071044 4.605139274 4.57388834 4.11184204 4.256323914 4.427305825 4.405496322 4.416475521 4.079785405 4.621433862 4.56053546 4.224083556 4.182786195 4.424640676 4.217595923 4.39235046 4.268952132 4.198375976 4.20385148 4.796664784 4.466524665 4.290878924 4.430714146 4.643137724 4.219308308 4.689338882 4.633036853 4.910510683 4.227852375 4.329125735 4.486979266 4.471815393 4.758771852 4.595374643 4.578410022 4.468391436 4.483679958 4.289919674 4.455207449 4.545546844 4.820239703 4.233971613 4.405340393 4.386853073 4.759883447 4.473540717 4.48025737 4.14554037 4.208657553 4.248730203 4.630179802 4.461024268 4.473196933 4.999889118 4.529494274 4.789214186 4.467935305 4.338446917 3.986306592 4.289727745 4.240604933 4.320078038 4.579158859 4.495738561 4.294238643 4.386724192 4.761007734 4.72756778 4.521800213 4.295974777 4.839379318 4.572440585 4.919904931 4.601706443 4.172027387 4.506486466 4.663169002 3.926062879 4.144213768 4.043683878 3.879728396 4.459115581 4.381787149 4.058095437 4.502549607 4.342747471 4.839935036 4.511889823 4.809278489 4.691557399 -Sulfosalicylic acid isomer 4.724542627 3.968790602 3.9465924 3.560990024 4.320034402 4.480640221 4.211068943 4.034459114 4.629955847 4.300503931 4.297629557 4.672109302 4.421392738 4.309183112 4.3052094 3.795517328 3.950070377 3.782221441 4.317349501 4.646520241 3.973993945 4.329854558 3.850695754 4.013830242 3.930330096 4.027441334 3.877227437 3.883969386 4.522357155 3.975774901 3.248754713 4.362800427 4.536878079 4.101913236 4.77923668 4.034839629 4.020783746 3.433093634 4.738648985 3.870442402 4.216698732 4.152979546 4.022790993 4.297088453 4.418675188 4.673908706 4.044239008 4.322499023 4.801396418 4.62967226 4.176507216 4.517129681 3.73704683 4.848514015 4.660950017 3.945784036 4.389369102 4.153686829 3.88791022 3.927724935 4.253282555 4.52292424 4.193003236 4.255385677 4.18172858 4.033752325 4.435635876 4.02604779 3.846012264 4.404074226 4.738315977 4.624524968 4.3419335 4.214800638 4.061083417 4.10067569 4.174586914 4.451261804 4.021541317 4.048840167 4.72466035 4.318190951 3.673542728 4.644850889 3.646875009 4.524099979 4.52159815 4.090952401 4.655446127 4.185936651 3.773032324 4.248810329 3.92861717 4.386831145 4.393411947 4.778395497 4.171041974 4.819762562 4.502462309 4.314627103 4.615983815 4.770565665 4.482510736 4.311415049 4.231913712 4.548893069 4.291913059 4.26960026 4.475223938 4.420191615 3.552362493 4.107780235 4.728471821 4.570217399 4.23893534 4.127303943 4.010883309 4.179153933 4.476568742 3.523473422 4.719970581 3.95387306 4.430623338 4.355131195 4.196484174 4.10989053 3.890350787 4.393069198 4.814095436 3.205246154 4.535037207 4.447569237 4.027486128 4.231447097 4.794761849 3.991451039 4.406278605 4.029068636 3.624360737 4.005769388 4.588634263 4.53104739 3.928741906 4.175914676 4.247618677 4.511275985 4.36383847 4.267336563 4.321921699 4.15651223 4.513588626 4.338971289 3.936087508 3.597933115 4.359283063 4.434161275 3.774623674 4.181390084 4.257746381 3.911062891 4.346541481 3.95663675 4.551762007 4.266643627 4.050336669 4.015825144 4.359807909 3.881123049 4.586744167 4.67928259 4.481356923 4.488949266 3.994400651 4.410206236 4.291927033 4.175443972 4.144767527 4.532649726 4.53561743 4.655785439 4.756255765 4.138518618 4.067452526 -Taurine 4.294955544 5.143374302 4.525364632 4.821052287 4.544508368 3.999298113 4.82623719 4.655239659 4.007468063 5.042936201 4.800154513 4.461322603 3.569861462 4.128042581 4.557499728 4.500319644 4.528352909 5.092530231 4.893367499 4.182412771 3.986501365 4.165662459 3.628624479 4.708126207 5.135750355 4.110263668 4.086133064 4.531039991 4.189118535 4.084436173 4.622734314 4.16104834 4.213809356 4.438001434 3.47844618 4.588485467 3.652346354 5.138491471 1.593821865 4.037974916 4.137795085 3.329748499 2.840310804 4.287876054 4.365351502 4.038795083 5.152233452 4.081949755 4.13801078 5.042392273 4.266523139 4.253489396 4.379992393 4.821439809 4.421164397 4.749909843 4.483011559 4.041890017 2.410288674 3.591739617 4.866831712 4.039157543 4.324237435 4.426433733 4.691644036 4.191053008 4.758601555 4.231683333 4.036473759 3.536078349 4.610679686 4.378320044 5.031716857 4.314092512 4.358920266 4.320681528 4.251428702 5.21014401 4.578010211 4.718210628 4.606296091 3.683189262 4.21168305 4.905828758 4.769925256 4.608147209 3.87726102 4.599165163 3.570251787 3.315029244 5.387072061 5.086381807 4.349839286 4.240439698 4.663546514 4.69925422 4.254972781 4.550255365 4.843803005 4.8178866 3.489131739 2.199231921 4.775987476 4.184231696 4.557785095 3.962891076 4.844678949 4.266447217 4.511472418 3.996559151 4.218533622 4.59452921 4.91335686 4.599332044 4.857214361 4.1408353 4.032985757 4.560522225 4.519846666 4.222809316 5.620030868 4.652830956 4.817966075 3.937079218 4.543560004 4.458181305 3.92304048 2.315561606 2.842205252 4.503857575 4.317899609 4.362754352 4.509943161 1.917028675 4.500265086 1.863361312 1.644145369 3.952728999 3.987847726 4.571917268 4.318482165 4.551073115 4.186278347 4.396529354 4.474917091 4.289063232 5.137503905 3.09931886 4.093108458 4.044406253 4.378755372 4.309870834 4.604652026 4.3105238 4.749764547 4.710284261 4.147436658 4.375819665 4.11383333 3.728735275 3.222442547 4.540922996 4.662862059 4.242657588 4.438342016 4.419668435 4.044139411 3.068401905 4.106686583 4.714052116 4.577833534 3.8629837 3.297803234 4.486835108 4.583493207 4.401218176 4.424595644 4.390711436 3.720404002 2.364132049 4.298145835 5.225412044 4.742826254 -Testosterone glucuronide 4.292437346 3.467556126 4.325042578 4.306861676 4.589207976 4.010065624 3.949479485 4.634697877 3.934808838 4.273896385 3.856351858 4.38023644 3.695799496 3.976266006 4.554130733 4.363478091 4.476691092 4.493874877 3.898166621 3.745816908 3.833326823 4.463233637 4.139324119 4.577328372 2.574687117 4.513755035 4.465354 4.520254029 4.474550595 4.424517577 2.033125636 2.466263188 4.697006892 3.100724052 4.063739123 4.503641671 4.395068945 3.951331034 3.750355215 3.574701886 4.504581687 2.705226767 4.145326613 4.187153079 4.250541599 4.592006579 4.229260483 4.314234237 4.113101324 3.301270983 4.359257982 4.779536197 3.60330204 4.140623902 4.407982009 4.219738119 4.364364573 4.414975135 4.297006939 4.716728042 4.303885101 4.650848616 4.264969087 4.491364822 4.369311616 4.627652424 4.391710237 4.128255916 2.924695463 4.795384375 5.260365012 4.581156354 4.395147594 4.620026202 4.613989274 4.328765568 4.322224258 4.252128025 4.598959018 4.649659639 3.895630416 4.481670482 4.702051285 4.16886765 4.34610054 3.568323265 4.069798778 4.209275538 4.431615524 4.687757067 4.01912921 4.359695115 2.869343304 4.352794617 4.623338035 4.596567236 3.933727633 4.172031843 4.937413858 4.288068161 4.582754845 3.982000358 4.198973015 4.478457098 4.306073754 4.509899751 4.555597879 4.581611701 4.441428589 4.53316839 4.427418504 4.392911651 3.919683303 4.510679713 4.605028159 4.572647621 2.512192311 4.575136155 4.348264046 4.515482365 4.764314309 4.690527967 2.184745748 4.715273163 4.931993991 4.722764649 4.057121476 3.399040484 4.077208661 3.71522178 4.617477343 4.037489808 3.644872636 3.856057428 4.291863346 3.512330504 4.103837527 4.180462506 4.158161118 3.711250731 3.643544106 4.35712392 3.100844566 2.372174268 2.411561389 3.833347686 4.540534372 4.063370472 2.441882068 4.068253188 4.271473933 3.884488575 4.293512512 3.640573307 3.898178329 4.297704998 3.060350268 3.610245855 2.306670586 3.706141431 2.702803325 4.516497727 3.776639433 4.725472316 4.544972359 4.297896403 4.02148345 4.222998687 4.267865792 4.296510999 4.670306816 4.162256644 4.480804767 4.188796572 4.631827454 4.233203407 3.989416355 4.854903603 4.491458154 4.399174537 4.011308592 4.250233781 4.269353315 -Tetrahydrohippuric acid 3.409692231 4.76682715 3.407598479 4.522244489 4.296404399 3.764092383 3.774824162 3.808102913 3.432094679 4.446872148 4.445913188 4.281855767 3.658976449 4.10742413 4.782742283 3.902947178 4.352986917 3.922518416 4.792640591 4.7130064 4.775549554 4.314276383 4.524298603 3.266369759 3.316867231 3.98703248 4.350958894 4.834671632 4.183090859 3.476357402 4.674144362 3.979174548 3.129741437 3.711235728 3.953804935 3.729236411 4.806873148 5.140741291 4.910238703 3.647228472 4.162891616 3.91656121 4.417539751 4.538472946 3.241557054 3.778427546 4.411022606 3.224452512 4.284461804 5.186691827 4.972021339 3.916100173 3.124347515 3.978409859 3.583779397 3.741257545 4.567627453 3.221242537 4.326710362 4.370758252 4.383634482 4.572763006 5.427828111 3.642881081 4.977837767 4.311901247 4.124769879 5.292343344 4.450814633 3.961743137 5.431656591 3.346076037 4.694419448 3.781447914 3.440547537 4.140770166 4.664812253 5.533925973 4.812596681 3.411608069 4.302627273 4.312603387 4.637764867 4.409915505 4.8176685 2.779529007 3.290418053 5.212260715 4.450939604 3.748090882 4.448896477 5.261515762 4.284525636 4.060230264 4.145918825 3.915938565 3.716325244 3.840843193 4.40379273 5.056169973 4.340986763 4.491933016 3.272632794 3.83623808 4.507029539 4.16881219 4.470906565 4.168871373 4.576624797 5.060451469 4.669907588 4.203739798 4.964901791 3.621870677 3.955814664 3.84465735 4.574240947 4.244677435 3.585809763 4.075142914 4.047947912 4.426946191 4.546870848 3.217532062 2.592352049 3.932713547 4.251067838 3.538394013 3.597243829 3.66289944 3.455592608 4.135950212 4.979378876 5.246424238 4.039716196 5.014401767 3.671918556 4.087863792 5.044099555 5.057405277 5.281695949 3.808304704 4.758863469 4.121039355 4.362748784 4.2638864 4.834113993 3.687587403 5.640766352 4.680612922 3.285273746 4.239099254 3.71338851 5.093663422 4.52659207 4.388420261 4.203525951 4.082820476 4.432651683 4.723088052 4.896800856 4.563313026 2.536616563 3.955458723 4.186138621 3.488528949 2.510338347 4.777590532 4.785887826 3.049898269 3.875756953 4.501813406 3.914903756 2.877656436 3.892469135 3.915733853 3.856165627 3.907870589 3.953533863 4.419693281 4.392726024 4.520764375 3.700881326 -Threo-3-Phenylserine 4.274910494 4.15393383 3.45729612 3.927525296 4.246965533 4.269735712 3.876733901 3.929919772 4.129820937 4.448093736 4.203623572 4.04504328 4.131762761 3.903241935 4.581390612 3.93144758 3.746989557 3.45350104 4.508143728 4.674652887 4.419992563 4.360160942 4.424805755 3.182131206 2.753115906 4.238050678 4.316458739 4.253183745 3.905127172 3.347644806 4.022949731 4.063579784 4.003475979 3.919084336 4.030850537 3.650793626 4.419339499 4.310983109 4.591683693 3.721263644 4.27653355 3.657464176 4.331174737 4.50553633 4.021507572 3.789654174 4.023920072 3.645775842 4.537035074 4.529611237 4.625193245 4.021218667 3.196259587 3.865894818 4.019350325 4.051894196 4.368265583 3.948240834 4.119568106 4.047999872 4.337680269 4.459600609 4.9766578 3.880872721 4.791631575 4.044744778 3.855743906 4.787783735 4.475329881 3.752100398 5.017327315 3.775618023 4.386972216 4.139479617 3.277416376 4.203351988 4.55419899 4.940289797 4.312073933 3.918488398 4.30063083 4.596593291 3.849001685 4.421325295 3.815838717 3.630181323 4.099747386 4.669516265 4.320040956 3.51232356 3.643667331 4.501707389 3.785725666 4.193790227 4.362347479 4.311563847 3.897825606 4.235179781 4.277917824 4.579203862 4.200697794 4.810679885 3.178585853 4.073177661 4.528467984 4.418014047 4.563616082 4.21196492 4.407261536 4.938480864 4.039147116 3.693646204 4.710953791 3.754790702 4.160458153 4.054228609 4.550357014 4.137806433 3.885262098 3.941400814 4.147122328 4.09324887 4.792876121 3.609287656 3.82766728 3.981234981 4.144639893 3.85239035 4.0825432 3.004202062 3.876685165 3.705887117 5.048805496 4.856837223 4.746656011 4.478565952 3.803336835 3.694623926 4.870270741 4.821400085 5.202148069 4.258171216 4.332585144 3.875727141 4.033591789 4.473362975 4.272841414 4.326091996 5.126575756 4.370851213 3.762720894 4.59236853 3.467478505 4.684608014 4.102095297 4.254652941 3.892104516 3.706913198 4.09707758 4.4529687 4.298299141 4.064696295 3.515943904 4.021525843 4.141858505 4.115709693 3.050585484 4.937994707 4.564867446 3.844558746 3.845246449 4.716338189 3.414976128 3.984387063 3.90775427 3.864057463 3.673806723 4.648874949 3.963553648 4.551190353 4.532860182 4.406217283 3.878895848 -Threonic acid/Erythronic acid 4.313963325 4.473728977 4.124348489 4.558517852 4.446222079 4.367591637 4.456741975 4.423534101 4.425982016 4.407831871 4.492283928 4.269593411 4.295105782 4.485143336 4.215179882 4.19821675 4.433375284 4.527392297 4.523639759 4.4009354 4.481254283 4.258404849 4.29237496 4.463453592 4.490769295 4.2888749 4.260731117 4.360905491 4.276795157 4.300857123 4.349559807 4.621335151 4.294095247 4.060976398 4.329823242 4.257450889 4.309883974 4.747773805 4.276946051 4.275426191 4.259145749 4.311042599 4.337770466 4.295802073 4.098668027 4.329491723 4.611249958 4.284695982 4.274880627 4.733648875 4.215484118 4.436124365 4.276267127 4.436900858 4.254937197 4.300267567 4.354867448 4.101507452 4.308488024 4.337467697 4.556775816 4.259960541 4.248129656 4.516018945 4.398146433 4.477500112 4.445113572 4.359651024 4.282851528 4.275799701 4.634577393 4.362124458 4.313990403 4.673385924 4.457391464 4.197385 4.253712529 4.712116103 4.359766657 4.571585707 4.163257943 4.268242706 4.263875432 4.456848417 4.570508189 4.261276253 4.272483396 4.290254949 4.524391198 4.358937038 4.823370697 4.605011129 4.350192502 4.227658304 4.276851456 4.483142894 4.314094479 4.53918902 4.664924285 4.679002048 4.152138843 4.362717012 4.70044696 4.294819723 4.268013607 4.29730056 4.569311052 4.282688043 4.304149961 4.540233857 3.978125463 4.112360743 4.32872294 4.324125157 4.128062632 4.119042891 4.596261541 4.165608906 4.400481278 4.28174612 4.862713716 4.345228433 4.591878337 4.412990324 4.522522487 4.33521362 4.358693155 4.296745073 4.432679788 4.31700049 4.330714569 4.436922163 4.435223895 4.620595793 4.578777899 4.393555171 4.585059966 4.452743756 4.4321268 4.202907407 4.513644747 4.304526526 4.468465885 4.646686653 4.42680567 4.37927932 4.907265664 4.119344288 4.724543017 4.361924746 4.275842717 4.44911699 4.24966425 4.108964537 4.593140705 4.451319279 4.281276962 4.141019312 4.565297616 4.708509693 5.121321992 4.697802032 4.284989455 4.287321075 4.30616777 4.113395415 4.251029927 4.480673553 4.724307576 4.301950391 4.262383161 4.12529641 4.202929034 4.21232733 4.278974312 4.267965681 4.303580459 4.552510385 4.363657314 4.27163218 4.642877753 4.703771355 4.517390792 -Tryptophan 4.006518145 4.421590182 4.438305654 4.542105055 4.217120084 4.558530841 4.594285494 4.602582155 3.755448638 4.083327977 4.467260181 4.284253921 4.452736695 4.446745751 4.406250496 4.456603341 4.20467154 4.175133053 4.6988231 4.216690457 3.910997629 4.066861191 3.853908267 4.695474358 4.764997907 3.844000704 4.420374814 4.698198386 4.521445049 4.366663903 4.385478917 4.392199746 4.211792156 4.095357552 3.94274881 3.756232105 4.121063743 4.156756006 4.138501463 4.011422868 4.253853088 4.0396714 4.3676362 3.998399116 4.374581498 4.112124927 4.429130327 4.144981471 4.183132004 4.330408034 4.250363737 3.93164585 4.10717991 4.331926998 4.449487538 4.632162155 4.191232135 4.452904661 4.448646469 4.653087422 4.789200277 4.040434369 4.701754649 4.177189259 4.556233089 4.080013895 4.454273054 4.442816755 3.890305772 4.715000449 3.477374706 4.138223864 4.366033195 4.591547913 4.299657277 4.160235652 4.120551464 4.790969937 4.480853062 4.48320933 4.478147668 4.389225818 4.324417293 4.295483557 4.169535669 3.583912128 4.228694252 4.501577773 3.967997274 3.757025058 4.771293412 4.714692339 4.492840968 4.519807664 4.567994119 4.008612707 4.40410005 4.752453045 4.759380991 4.309832422 4.394063032 4.237659167 4.568966709 4.398508214 4.756375291 4.168442308 4.677272939 3.978031284 4.663793577 4.674684628 4.298287976 4.364220357 4.333705715 4.252375568 4.460680174 4.511418991 4.312606536 4.320831296 4.129001852 4.263505413 4.704249397 4.526287391 4.471569145 4.383089254 4.105092009 4.428899202 3.467422776 4.34639618 3.997745312 4.223471472 4.412224645 4.256111314 3.864810023 4.34681087 4.523609898 4.092748709 4.458011022 4.535423092 3.965900639 4.222450568 4.716494414 4.364600597 4.425823439 4.584698587 4.327148979 4.229307543 4.694991016 3.804089921 4.263901695 4.507756435 4.436409541 4.127606922 4.532252064 4.070376229 4.604743245 4.600031277 4.103990486 4.09763683 4.242916532 4.233038844 5.044019048 4.491745119 4.871133581 3.90322846 4.203132965 4.609026883 4.328277289 4.500697925 4.534672662 4.110936043 4.550227727 4.185437714 4.416729048 4.076709694 4.516014135 4.342583031 4.448587677 4.35091576 4.123865415 4.044296166 3.99916971 4.6873815 4.495757177 -Valerylglycine isomer 1 4.016260966 3.881005467 4.187176209 4.147544157 4.10449814 4.065452493 4.195771335 4.365553185 4.221221437 4.048706906 4.662549001 4.512595612 4.309422115 4.116851447 4.286686806 4.072967385 4.261706936 4.113702658 4.726028449 4.634412635 4.087797642 4.353756472 4.297211714 3.930559687 4.14833566 3.867298004 4.393248184 3.920066317 4.051276242 4.064649411 4.089873573 4.379006337 4.257290867 3.946490611 4.139446873 3.802748605 4.094913988 4.128372529 4.080243278 3.934470169 4.338898054 4.29544982 4.123837747 4.018987536 3.972859303 4.518104281 4.426399478 4.039166596 4.398027926 4.567846669 3.882498396 4.456261633 4.305525218 4.501831402 4.535017824 3.690047373 4.424362946 4.705606934 4.123640663 4.318823951 4.345941723 4.326056957 4.261045783 4.463031674 4.487175686 4.739448228 4.485993002 4.605754206 4.188100764 4.345645845 4.502777005 4.676812618 4.590849327 4.578742449 4.498112109 4.209994056 4.489593095 5.105139235 4.335035952 4.512776609 3.819530946 4.239369153 4.345227856 4.438637985 4.151023539 4.069495644 4.001636171 4.289563059 4.44463779 4.332423245 4.42209126 4.158625045 4.140618014 4.737429181 4.605328542 4.770893466 4.177843226 4.38072755 4.384436576 4.3036776 4.277542571 4.45586256 4.799206287 4.345462192 4.604132752 4.295548881 4.331294808 4.403530577 4.124398366 4.190615061 3.768626221 3.967950268 4.365055601 4.639460672 4.25929984 4.526081835 4.065621299 4.4578692 4.24011565 4.603380032 3.977609797 4.514553432 4.613591421 4.71347876 4.542861335 4.261765774 4.564014341 4.249556733 4.485123192 4.913916221 4.599588909 4.382972992 4.232318164 4.216276302 4.567372109 4.52031209 4.301255404 4.528325901 3.983551093 4.347386257 4.408110607 4.731154051 4.355978564 4.668527874 4.830977039 4.524930045 4.38520582 4.365996623 4.599009189 4.450875729 4.519916222 4.609242596 4.554090331 4.255125993 4.583035562 4.362465329 4.351628819 4.730888095 4.547088843 4.345854504 4.568109389 4.327210176 4.369962576 4.527475795 4.479201193 4.516097677 4.235344227 3.519476484 4.622131561 4.470330451 4.672129338 3.958931766 4.375629967 4.555918016 4.40903929 4.015765819 4.708088568 4.259459416 4.158079759 3.928620189 4.739685824 4.439139434 4.470200623 -Valerylglycine isomer 2 3.889078716 4.181765852 4.254694804 4.290660491 4.138196474 4.300929631 4.267335235 4.273554372 4.026459018 4.117726076 4.391506546 4.327061846 4.319591936 3.959436787 4.302327307 4.111199307 4.234801947 4.405743336 4.782640641 4.475097443 3.950485409 4.579432672 4.271695364 4.182347358 4.34619879 4.069431557 4.388545701 4.241584222 4.191744654 4.160850517 4.43226049 4.330382886 4.100121431 4.320047243 4.239744811 4.150606181 4.124659917 4.375400222 4.251030211 3.777775091 4.361487807 4.082842319 4.083917302 4.325269835 4.010354674 4.462516251 4.472209609 4.259480191 4.392390039 4.395272253 4.305664387 4.179207569 4.396834579 4.31087313 4.419271137 4.039056214 4.393125083 4.675851363 4.364602525 4.466913655 4.481694872 4.318407645 4.289313676 4.446749448 4.571755159 4.580876703 4.472186105 4.571326085 4.256571368 4.39667478 4.528005839 4.541201304 4.406940498 4.545197346 4.391907474 4.344684431 4.477778512 4.450207826 4.417370227 4.386250441 4.085408476 4.379901509 4.215423793 4.406536979 4.163083399 3.963043381 4.187628652 4.320252412 4.545904132 4.157495172 4.5392129 4.355912516 4.32104914 4.595052116 4.387708897 4.434185544 4.060156974 4.416837064 4.417398742 4.332046944 4.248920107 4.318558306 4.675950075 4.188599527 4.654017827 4.398818689 4.448725636 4.565013209 4.273248747 4.353604308 4.056089953 4.261860182 4.366973197 4.451823465 4.375387491 4.392784813 4.187746104 4.182184758 4.06300237 4.433683963 4.494079796 4.423765189 4.646938456 4.487248568 4.175523204 4.322262883 4.314792833 4.211783408 4.348925516 4.245849039 4.482311354 4.365509618 4.44930672 4.232880823 4.441521421 4.563517091 4.331946693 4.200062175 4.208486129 4.241824508 4.445903314 4.60948463 4.517829053 4.578649469 4.916165933 4.654804445 4.551715167 4.291265754 4.874321475 4.400847348 4.38994431 4.303778936 4.373744009 4.302854884 4.598405731 4.568087675 4.461992655 4.464836218 4.625734497 4.584892798 4.662890116 4.339637524 4.497000889 3.983841809 4.283440095 4.488303133 4.296996312 4.19346948 4.727898398 4.28073709 4.513542781 4.421895016 4.313514034 4.453121704 4.303450906 4.055802163 4.602680714 4.27076319 4.224132258 4.276186679 4.652756637 4.634338821 4.47194762 -Xanthosine 4.075879575 4.195761901 4.12449321 4.2502583 4.361708565 4.199196067 4.196265732 4.404987211 4.41064782 4.175794892 4.258855541 4.172714224 4.016015657 4.100203052 4.384366912 4.112921255 4.399534645 4.332193324 4.208322622 4.379464496 4.265560718 4.418307991 4.087210986 4.354190761 3.978396839 4.172345295 4.106312026 4.113942504 4.558528094 4.405650867 3.683591924 4.26118478 4.282118008 3.858642232 4.299616596 4.314749151 4.065692925 4.144560403 4.103564195 3.790628566 4.416095358 3.700313782 4.265516105 4.289286398 4.302147514 4.38354181 4.218737122 4.241238791 4.415874314 4.120532172 4.291457181 4.432756525 4.239834416 4.385267423 4.203494903 4.352140139 4.353667915 4.211041989 4.471329543 4.407096124 4.335026554 4.295258417 4.360194162 4.244628342 4.523107299 4.680727647 4.380119407 4.50434686 4.101784524 4.190726746 4.702793616 4.283539498 4.491848445 4.628062354 4.405671691 4.158371484 4.227722032 4.320367885 4.415241512 4.640270467 4.21985738 4.150109329 4.265318291 4.540761333 4.261018241 4.151723361 4.259370091 4.393426673 4.870015557 4.19378655 4.10780659 4.016284523 4.107217721 4.31688128 4.49131669 4.562464053 4.50079102 4.281917446 4.487327505 4.133987874 4.186924379 4.447610934 4.384756495 4.455984384 4.431190839 4.272439619 4.515910771 4.35224905 4.249140203 4.126305817 4.025207129 4.144468584 4.370255637 4.480739473 4.363577911 4.194958282 3.950238979 4.197796158 4.489707246 4.395211284 4.589147194 4.410919138 4.26922062 4.315277915 4.516084092 4.26149305 5.535146698 4.244361054 4.422768199 4.078743662 4.434466561 4.090579617 4.085780689 4.48828568 4.610716761 4.159093884 4.139057245 3.674563769 4.65106654 4.176384186 4.301494215 4.241053606 3.94529113 4.123354762 3.765637618 4.203290621 4.40791255 4.150929571 4.289863493 4.178743871 4.123566885 4.345336878 4.279958081 4.063705348 4.069319014 4.200426656 4.00966354 4.200744339 4.061326655 4.093155495 4.514761467 4.227698791 4.527880359 4.507718263 4.375752047 4.28503905 4.235141509 4.534792548 4.394130646 4.523847631 4.352227778 4.233160334 4.253659257 4.031631259 4.426082168 4.500371235 4.186340083 4.629825565 4.408696151 4.3878006 4.256140724 4.487781609 4.222953354 diff -r da272496b32d -r fa173e12e185 tests/sacurineTest/sampleMetadata.tsv --- a/tests/sacurineTest/sampleMetadata.tsv Sat Jul 30 12:31:20 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,184 +0,0 @@ - age bmi gender test. -HU_011 29 19.75 M no -HU_014 59 22.64 F no -HU_015 42 22.72 M no -HU_017 41 23.03 M no -HU_018 34 20.96 M no -HU_019 35 23.41 M no -HU_020 59 17.1 M no -HU_021 34 23.36 M no -HU_022 51 28.23 F no -HU_023 51 29.55 M no -HU_024 57 29.86 M no -HU_025 53 21.6 M no -HU_026 34 23.46 F no -HU_027 37 24.82 M no -HU_028 41 23.92 F no -HU_029 37 27.78 M no -HU_030 49 25.88 M no -HU_031 25 20.76 M no -HU_032 38 24.09 F no -HU_033 44 18.36 F no -HU_034 52 23.37 M no -HU_035 37 20.7 F no -HU_036 47 29.51 M no -HU_037 35 25.62 M no -HU_038 52 22.72 M no -HU_039 45 24.9 M no -HU_040 24 26.54 M no -HU_041 28 23.67 M no -HU_042 36 19.75 M no -HU_043 42 29.04 M no -HU_044 57 25.46 F no -HU_045 46 20.81 F no -HU_046 35 24.84 M no -HU_047 43 25 F no -HU_048 39 19.49 F no -HU_049 50 27.85 M no -HU_050 30 24.21 M no -HU_051 24 23.23 F no -HU_052 51 20.06 F no -HU_053 49 25.88 M no -HU_054 29 20.76 M no -HU_055 58 24.89 F no -HU_056 41 21.15 M no -HU_057 57 27.16 M no -HU_058 45 26.7 M no -HU_060 55 28.72 F no -HU_061 44 25.35 F no -HU_062 34 22.22 M no -HU_063 35 21.01 F no -HU_064 32 21.94 F no -HU_065 54 21.87 M no -HU_066 25 22.53 F no -HU_067 40 19.31 F no -HU_068 37 27.22 F no -HU_069 39 24.38 M no -HU_070 58 18.71 M no -HU_072 47 27.13 M no -HU_073 35 25.38 M no -HU_074 42 20.94 F no -HU_075 38 21.05 M no -HU_076 47 26.7 M no -HU_077 27 21.15 M no -HU_078 46 25.18 M no -HU_079 47 23.55 M no -HU_080 21 19.72 F no -HU_081 25 17.84 F no -HU_082 49 23.15 M no -HU_083 50 29.76 M no -HU_084 62 23.8 F no -HU_085 23 22.86 M no -HU_086 33 23.51 M no -HU_087 38 23.8 F no -HU_088 50 21.78 F no -HU_089 31 23.7 M no -HU_090 46 19.79 M no -HU_091 61 26.12 M no -HU_092 40 21.83 M no -HU_093 53 21.71 M no -HU_094 32 23.29 M no -HU_095 27 27.33 M no -HU_097 50 26.78 M no -HU_098 46 20.45 M no -HU_099 23 21.3 M no -HU_100 47 21.22 F no -HU_101 39 23.7 M no -HU_102 59 24.03 F no -HU_103 49 26.79 M no -HU_105 47 22.96 M no -HU_106 42 27.34 M no -HU_107 46 24.22 M no -HU_108 25 23.81 M no -HU_109 32 22.68 M no -HU_110 50 20.9 F no -HU_112 55 25.36 M no -HU_113 44 23.05 M no -HU_114 58 29.38 M no -HU_115 46 27.24 F no -HU_116 28 20.96 F no -HU_117 24 22.86 M no -HU_118 30 21.64 F no -HU_119 50 24.44 F yes -HU_120 32 23.88 F yes -HU_121 26 20.57 M yes -HU_122 48 23.03 M yes -HU_123 49 24.39 M yes -HU_124 34 22.22 M yes -HU_125 58 25.47 M yes -HU_126 45 24.7 M yes -HU_127 45 25.62 M yes -HU_129 47 29.32 M yes -HU_130 33 26.06 M yes -HU_131 42 23.12 M yes -HU_132 38 26.67 F yes -HU_133 53 25.43 M yes -HU_134 48 22.89 M yes -HU_135 31 24.93 M yes -HU_136 52 20.81 F yes -HU_137 28 22.22 M yes -HU_138 42 21.88 M yes -HU_139 47 23.03 M yes -HU_140 49 26.59 M yes -HU_142 25 20.98 M yes -HU_143 52 23.15 F yes -HU_144 38 29.54 M yes -HU_145 27 29.09 M yes -HU_146 42 24.21 M yes -HU_147 60 31.74 M yes -HU_148 55 30.48 F yes -HU_149 35 19.49 F yes -HU_150 49 27.24 F yes -HU_152 26 17.58 F yes -HU_154 35 27.71 F yes -HU_155 48 20.45 F yes -HU_156 36 16.85 F yes -HU_157 43 21.95 F yes -HU_158 50 25.48 F yes -HU_159 37 21.72 F yes -HU_160 31 24.17 F yes -HU_162 50 29.03 F yes -HU_163 49 23.15 F yes -HU_164 45 25.63 F yes -HU_166 40 19.72 F yes -HU_167 55 20.57 F yes -HU_168 37 20.76 F yes -HU_169 53 19.14 F yes -HU_170 50 24.61 F yes -HU_171 29 21.37 F yes -HU_172 55 21.36 F yes -HU_173 55 20.28 F yes -HU_174 42 31.64 F yes -HU_175 35 21.26 F yes -HU_177 59 28.58 F yes -HU_179 33 26.57 F yes -HU_180 53 23.74 F yes -HU_181 49 22.46 F yes -HU_182 43 23.74 F yes -HU_183 46 19.13 F yes -HU_184 37 25.33 F yes -HU_185 42 21.09 F yes -HU_186 44 22.1 F yes -HU_187 21 19.95 F yes -HU_188 22 24.22 F yes -HU_189 39 19.43 F yes -HU_190 28 25.93 M yes -HU_191 36 26.12 M yes -HU_192 31 24.22 M yes -HU_193 35 21.78 F yes -HU_194 40 28.04 F yes -HU_195 26 18.42 F yes -HU_196 27 21.1 F yes -HU_197 26 20.72 M yes -HU_198 35 22.98 M yes -HU_199 33 21.04 M yes -HU_200 46 23.89 M yes -HU_201 34 20.24 M yes -HU_202 42 28.06 M yes -HU_203 25 19.95 F yes -HU_204 31 29.06 M yes -HU_205 33 28.37 M yes -HU_206 45 22.15 F yes -HU_207 33 19.47 F yes -HU_208 27 18.61 F yes -HU_209 17.5 21.48 F yes diff -r da272496b32d -r fa173e12e185 tests/sacurineTest/variableMetadata.tsv --- a/tests/sacurineTest/variableMetadata.tsv Sat Jul 30 12:31:20 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,110 +0,0 @@ - msiLevel hmdb chemicalClass -(2-methoxyethoxy)propanoic acid isomer 2 Organi -(gamma)Glu-Leu/Ile 2 AA-pep -1-Methyluric acid 1 HMDB03099 AroHeP:Xenobi -1-Methylxanthine 1 HMDB10738 AroHeP -1,3-Dimethyluric acid 1 HMDB01857 AroHeP -1,7-Dimethyluric acid 1 HMDB11103 AroHeP -2-acetamido-4-methylphenyl acetate 2 AroHoM -2-Aminoadipic acid 1 HMDB00510 AA-pep -2-Hydroxybenzyl alcohol 1 HMDB59709 AroHoM -2-Isopropylmalic acid 1 HMDB00402 Organi -2-Methylhippuric acid 1 HMDB11723 AA-pep:AcyGly -2,2-Dimethylglutaric acid 1 Lipids -3-Hydroxybenzyl alcohol 1 HMDB59712 AroHoM -3-Hydroxyphenylacetic acid 1 HMDB00440 AroHoM -3-Indole carboxylic acid glucuronide 2 HMDB13189 Carboh -3-Methyl-2-oxovaleric acid 1 HMDB00491 Lipids -3-Methylcrotonylglycine 1 HMDB00459 AA-pep:AcyGly -3,3-Dimethylglutaric acid 1 HMDB02441 Lipids -3,4-Dihydroxybenzeneacetic acid 1 HMDB01336 AroHoM -3,5-dihydroxybenzoic acid/3,4-dihydroxybenzoic acid 2 AroHoM -3,7-Dimethyluric acid 1 HMDB01982 AroHeP -4-Acetamidobutanoic acid isomer 2 2 Lipids -4-Acetamidobutanoic acid isomer 3 2 Lipids -4-Hydroxybenzoic acid 1 HMDB00500 AroHoM -4-Methylhippuric acid/3-Methylhippuric acid 1 AA-pep:AcyGly -5-Hydroxyindoleacetic acid 1 HMDB00763 AroHeP -5-Sulfosalicylic acid 1 HMDB11725 AroHoM -6-(2-hydroxyethoxy)-6-oxohexanoic acid 2 Organi -6-(carboxymethoxy)-hexanoic acid 2 Organi -9-Methylxanthine 2 HMDB59716 AroHeP -Acetaminophen glucuronide 1 HMDB10316 Carboh -Acetylphenylalanine 1 HMDB00512 AA-pep -alpha-N-Phenylacetyl-glutamine 1 HMDB06344 AA-pep -Aminosalicyluric acid 2 AA-pep:AcyGly -Asp-Leu/Ile isomer 1 2 AA-pep -Asp-Leu/Ile isomer 2 2 AA-pep -Aspartic acid 1 HMDB00191 AA-pep -Azelaic acid 1 HMDB00784 Organi -Benzoic acid isomer 2 AroHoM -Chenodeoxycholic acid isomer 2 Lipids:Steroi -Cinnamoylglycine 1 HMDB11621 AA-pep:AcyGly -Citric acid 1 HMDB00094 Organi -Dehydroepiandrosterone 3-glucuronide 1 HMDB10348 Lipids:Steroi -Dehydroepiandrosterone sulfate 1 HMDB01032 Lipids:Steroi -Deoxyhexose 1 HMDB00849 Carboh -Dimethylguanosine 2 HMDB04824 Nucleo -FMNH2 2 HMDB01142 AroHeP -Fumaric acid 1 HMDB00134 Lipids -Gentisic acid 1 HMDB00152 AroHoM -Glu-Val 2 HMDB59717 AA-pep -Gluconic acid and/or isomers 2 Carboh -Glucuronic acid and/or isomers 2 Carboh -Glyceric acid 1 HMDB00139 Carboh -Glycocholic acid isomer 2 2 Lipids:Steroi -Glycocholic acid isomer 3 2 Lipids:Steroi -Heptylmalonic acid 2 HMDB59719 Lipids -Hexanoylglycine 1 HMDB00701 AA-pep:AcyGly -Hippuric acid 1 HMDB00714 AA-pep:AcyGly -Hydroxybenzyl alcohol isomer 2 AroHeM -Hydroxyphenyllactic acid 1 HMDB00755 AroHoM -Hydroxysuberic acid isomer 1 2 Organi -Hydroxysuberic acid isomer 2 2 Organi -Isovalerylalanine isomer 2 AA-pep -Ketoleucine 1 HMDB00695 Lipids -Kynurenic acid 1 HMDB00715 AA-pep -Malic acid 1 HMDB00156 Organi -Methoxysalicylic acid isomer 2 AroHoM -Methyl (hydroxymethyl)pyrrolidine-carboxylate/Methyl (hydroxy)piperidine-carboxylate 2 AA-pep -Methylinosine 2 Nucleo -Mevalonic acid isomer 1 2 Organi -Monoethyl phthalate 2 HMDB02120 AroHoM:Xenobi -N-Acetyl-aspartic acid 1 HMDB00812 AA-pep -N-Acetylisoleucine 1 AA-pep -N-Acetylleucine 1 HMDB11756 AA-pep -N-Acetyltryptophan 1 HMDB13713 AA-pep -N-Acetyltryptophan isomer 3 2 AA-pep -N2-Acetylaminoadipic acid 2 AA-pep -N4-Acetylcytidine 1 HMDB05923 Nucleo -Nicotinuric acid isomer 2 AA-pep -Ortho-Hydroxyphenylacetic acid 1 HMDB00669 AroHoM -Oxoglutaric acid 2 HMDB00208 Organi -p-Anisic acid 1 HMDB01101 AroHoM -p-Hydroxyhippuric acid 2 HMDB13678 AA-pep:AcyGly -p-Hydroxymandelic acid 1 HMDB00822 AroHoM -p-Hydroxyphenylacetic acid 1 HMDB00020 AroHoM -Pantothenic acid 1 HMDB00210 AliAcy -Pentose 2 Carboh -Phe-Tyr-Asp (and isomers) 2 AA-pep -Porphobilinogen 1 HMDB00245 Organi -Pyridoxic acid isomer 1 2 AroHeM -Pyridylacetylglycine 2 HMDB59723 AA-pep:AcyGly:Xenobi -Pyrocatechol sulfate 2 HMDB59724 AroHoM -Pyroglutamic acid 1 HMDB00267 AliHeM -Pyrroledicarboxylic acid 2 AroHeM -Pyruvic acid 1 HMDB00243 Organi -Quinic acid 1 HMDB03072 AliHoM -Salicylic acid 1 HMDB01895 AroHoM:Xenobi -Sebacic acid 1 HMDB00792 Organi -Suberic acid 1 HMDB00893 Organi -Sulfosalicylic acid isomer 2 AroHoM -Taurine 1 HMDB00251 Organi -Testosterone glucuronide 2 HMDB03193 Lipids:Steroi -Tetrahydrohippuric acid 2 AA-pep:AcyGly -Threo-3-Phenylserine 1 HMDB02184 AA-pep -Threonic acid/Erythronic acid 2 Carboh -Tryptophan 1 HMDB00929 AA-pep -Valerylglycine isomer 1 2 AA-pep:AcyGly -Valerylglycine isomer 2 2 AA-pep:AcyGly -Xanthosine 1 HMDB00299 Nucleo