# HG changeset patch
# User ethevenot
# Date 1469634020 14400
# Node ID 48e4be9352435042e90f81b4a72080fcbe1b94bc
planemo upload for repository https://github.com/workflow4metabolomics/biosigner.git commit b8af709c9fd6ed283fc4e4249dcf692556927b2d
diff -r 000000000000 -r 48e4be935243 LICENSE.md
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/LICENSE.md Wed Jul 27 11:40:20 2016 -0400
@@ -0,0 +1,517 @@
+ CeCILL FREE SOFTWARE LICENSE AGREEMENT
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diff -r 000000000000 -r 48e4be935243 README.md
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/README.md Wed Jul 27 11:40:20 2016 -0400
@@ -0,0 +1,42 @@
+Discovery of significant signatures from omics data
+===================================================
+
+A Galaxy module from the [Workflow4metabolomics](http://workflow4metabolomics.org) project
+
+Status: [](https://travis-ci.org/workflow4metabolomics/biosigner).
+
+## Description
+
+**Version:** 2.2.2
+**Date:** 2016-05-21
+**Author:** Philippe Rinaudo and Etienne A. Thevenot (CEA, LIST, MetaboHUB, W4M Core Development Team)
+**Email:** [etienne.thevenot(at)cea.fr](mailto:etienne.thevenot@cea.fr)
+**Citation:** Rinaudo P., Boudah S., Junot C. and Thevenot E.A. (2015). biosigner: A new method for the discovery of restricted and stable molecular signatures from omics data. *Frontiers in Molecular Biosciences*, in review.
+**Licence:** CeCILL
+**Reference history:** [W4M00003_diaplasma](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
+
+* Configuration file: `biosigner_config.xml`.
+* Image files:
+ + `static/images/biosigner_workflowPositionImage.png`.
+ + `static/images/biosigner_workingExampleImage.png`.
+* Wrapper file: `biosigner_wrapper.R`.
+* R packages
+ + **batch** from CRAN: `install.packages("batch", dep=TRUE)`.
+ + **biosigner** from Bioconductor (which itself depends on **ropls** from Bioconductor and **e1071** and **randomForest** from CRAN): `source("http://www.bioconductor.org/biocLite.R") ; biocLite("biosigner")`.
+
+## Tests
+
+The code in the wrapper can be tested by running the `tests/biosigner_tests.R` in R
+
+## News
+
+## CHANGES IN VERSION 2.2.2
+
+ * Internal updates to biosigner package versions of 1.0.0 and above, and ropls versions of 1.4.0 and above (i.e. using S4 methods instead of S3)
+
+## CHANGES IN VERSION 2.2.1
+
+ * Creation of the tool: with S3 versions of biosigner (< 1.0.0) and ropls (< 1.4.0)
diff -r 000000000000 -r 48e4be935243 biosigner_config.xml
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/biosigner_config.xml Wed Jul 27 11:40:20 2016 -0400
@@ -0,0 +1,276 @@
+
+ Molecular signature discovery from omics data
+
+
+ R
+ r-batch
+ bioconductor-biosigner
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+.. class:: infomark
+
+**Author** Philippe Rinaudo and Etienne Thevenot (CEA, LIST, MetaboHUB Paris, etienne.thevenot@cea.fr)
+
+---------------------------------------------------
+
+.. class:: infomark
+
+**Please cite**
+
+Philippe Rinaudo, Christophe Junot and Etienne A. Thevenot. *biosigner*: A new method for the discovery of restricted and stable molecular signatures from omics data. *submitted*.
+
+---------------------------------------------------
+
+.. class:: infomark
+
+**R package**
+
+The *biosigner* package has been submitted to the bioconductor repository (http://bioconductor.org/packages/biosigner).
+
+---------------------------------------------------
+
+.. class:: infomark
+
+**Tool updates**
+
+See the **NEWS** section at the bottom of this page
+
+---------------------------------------------------
+
+==========================================================
+*biosigner*: Molecular signature discovery from omics data
+==========================================================
+
+-----------
+Description
+-----------
+
+High-throughput, non-targeted, technologies such as transcriptomics, proteomics and metabolomics, are widely used to **discover molecules** which allow to efficiently discriminate between biological or clinical conditions of interest (e.g., disease vs control states). Powerful **machine learning** approaches such as Partial Least Square Discriminant Analysis (PLS-DA), Random Forest (RF) and Support Vector Machines (SVM) have been shown to achieve high levels of prediction accuracy.
+
+**Feature selection**, i.e., the selection of the few features (i.e., the molecular signature) which are of highest discriminating value, is a critical step in building a robust and relevant classifier (Guyon and Elisseeff, 2003): First, dimension reduction is usefull to limit the risk of overfitting and reduce the prediction variability of the model; second, intrepretation of the molecular signature is facilitated; third, in case of the development of diagnostic product, a restricted list is required for the subsequent validation steps (Rifai et al, 2006).
+
+Since the comprehensive analysis of all combinations of features is not computationally tractable, several selection techniques have been described (Saeys et al, 2007). The major challenge for such methods is to be fast and extract **restricted and stable molecular signatures** which still provide high performance of the classifier (Gromski et al, 2014; Determan, 2015).
+
+The **biosigner** module implements a new feature selection algorithm to assess the relevance of the variables for the prediction performances of the classifier (Rinaudo et al, submitted). Three binary classifiers can be run in parallel, namely **PLS-DA**, **Random Forest** and **SVM**, as the performances of each machine learning approach may vary depending on the structure of the dataset. The algorithm computes the *tier* of each feature for the selected classifer(s): tier *S* corresponds to the final signature, i.e., features which have been found significant in all the selection steps; features with tier *A* have been found significant in all but the last selection, and so on for tier *B* to *E*. It returns the **signature** (by default from the *S* tier) for each of the selected classifier as an additional column of the **variableMetadata** table. In addition the *tiers* and **individual boxplots** of the selected features are returned.
+
+The module has been successfully applied to **transcriptomics** and **metabolomics** data.
+
+Note:
+ | 1) Only **binary** classification is currently available,
+ | 2) If the **dataMatrix** contains **missing** values (NA), these features will be removed prior to modeling with Random Forest and SVM (in contrast, the NIPALS algorithm from PLS-DA can handle missing values),
+ | 3) As the algorithm relies on bootstrapping, re-running the module may result in slightly different results. To ensure that returned results are exactly the same, the **seed** (advanced) parameter can be used.
+ |
+
+
+---------------------------------------------------
+
+.. class:: infomark
+
+**References**
+
+| Determan C. (2015). Optimal algorithm for metabolomics classification and feature selection varies by dataset. International *Journal of Biology* 7, 100-115.
+| Gromski P.S., Xu Y., Correa E., Ellis D.I., Turner M.L. and Goodacre R. (2014). A comparative investigation of modern feature selection and classification approaches for the analysis of mass spectrometry data . *Analytica Chimica Acta* 829, 1-8.
+| Guyon I. and Elisseeff A. (2003). An introduction to variable and feature selection. *Journal of Machine Learning Research* 3, 1157-1182.
+| Rifai N., Gillette M.A. and Carr S.A. (2006). Protein biomarker discovery and validation: the long and uncertain path to clinical utility. *Nature Biotechnology* 24, 971-983.
+| Rinaudo P., Junot C. and Thevenot E.A. *biosigner*: A new method for the discovery of restricted and stable molecular signatures from omics data. *submitted*.
+| Saeys Y., Inza I. and Larranaga P. (2007). A review of feature selection techniques in bioinformatics. *Bioinformatics* 23, 2507-2517.
+
+---------------------------------------------------
+
+-----------------
+Workflow position
+-----------------
+
+.. image:: biosigner_workflowPositionImage.png
+ :width: 600
+
+-----------
+Input files
+-----------
+
++---------------------------+------------+
+| File | Format |
++===========================+============+
+| 1) Data matrix | tabular |
++---------------------------+------------+
+| 2) Sample metadata | tabular |
++---------------------------+------------+
+| 3) Variable metadata | tabular |
++---------------------------+------------+
+
+
+----------
+Parameters
+----------
+
+Data matrix file
+ | variable x sample **dataMatrix** tabular separated file of the numeric intensities, with . as decimal, and NA for missing values; use the **Check Format** tool in the **LC-MS/Quality Control** section to check the formats of your **dataMatrix**, **sampleMetadata** and **variableMetadata** files
+ |
+
+Sample metadata file
+ | sample x metadata **sampleMetadata** tabular separated file of the numeric and/or character sample metadata, with . as decimal and NA for missing values; use the **Check Format** tool in the **LC-MS/Quality Control** section to check the formats of your **dataMatrix**, **sampleMetadata** and **variableMetadata** files
+ |
+
+Variable metadata file
+ | variable x metadata **variableMetadata** tabular separated file of the numeric and/or character variable metadata, with . as decimal and NA for missing values; use the **Check Format** tool in the **LC-MS/Quality Control** section to check the formats of your **dataMatrix**, **sampleMetadata** and **variableMetadata** files
+ |
+
+Classes of samples
+ | Column of the sample metadata table to be used as the qualitative **binary** response to be modelled; the column should contain only two types of strings (e.g., 'case' and 'control')
+ |
+
+Advanced: Classification method(s) (default = all)
+ | Either one or all of the following classifiers: Partial Least Squares Discriminant Analysis (PLS-DA), or Random Forest, or Support Vector Machine (SVM)
+ |
+
+Advanced: Number of bootstraps (default = 50)
+ | This parameter controls the number of times the model performance is compared to the prediction on a test subset where the intensities of the candidate feature have been randomly permuted.
+ |
+
+Advanced: Selection tier(s) (default = S)
+ | Tier *S* corresponds to the final signature, i.e., features which have been found significant in all the backward selection steps; features with tier *A* have been found significant in all but the last selection, and so on for tier *B* to *E*. Default selection tier is *S*, meaning that the final signature only is returned; to view a larger number of candidate features, the *S+A* tiers can be selected.
+ |
+
+Advanced: p-value threshold (default = 0.05)
+ | This threshold controls the selection of the features at each selection round (tier): to be selected, the proportion of times the prediction on the test set with the randomized intensities of the feature is more accurate than on the original test set must be inferior to this threshold. For example, if the number of bootstraps is 50, no more than 2 out of the 50 predictions on the randomized test set must not be more accurate than on the original test set (since 1/50 = 0.02).
+
+Advanced: Seed (default = 0)
+ | As the algorithm relies on resampling (bootstrap), re-running the module may result in slightly different signatures. To ensure that returned results are exactly the same, the **seed** parameter (integer) can be used; the default, 0, means that no seed is used.
+ |
+
+------------
+Output files
+------------
+
+variableMetadata_out.tabular
+ | When a least one feature has been selected, a **tier** column is added indicating for each feature the classifier(s) it was selected from.
+ |
+
+figure-tier.pdf
+ | Graphic summarizing which features were selected, with their corresponding tier (i.e., round(s) of selection) for each classifier.
+ |
+
+figure-boxplot.pdf
+ | Individual boxplots of the features which were selected in at least one of the signatures. Features selected for a single classifier are colored (*red* for PLS-DA, *green* for Random Forest, and *blue* for SVM)
+ |
+
+information.txt
+ | Text file with all messages and warnings generated during the computation.
+ |
+
+---------------------------------------------------
+
+---------------
+Working example
+---------------
+
+See the **W4M00003_diaplasma** in the **Shared Data/Published Histories** menu
+
+
+
+Figure output
+=============
+
+.. image:: biosigner_workingExampleImage.png
+ :width: 600
+
+---------------------------------------------------
+
+----
+NEWS
+----
+
+CHANGES IN VERSION 2.2.2
+========================
+
+Internal updates to biosigner package versions of 1.0.0 and above, and ropls versions of 1.4.0 and above (i.e. using S4 methods instead of S3)
+
+CHANGES IN VERSION 2.2.1
+========================
+
+Creation of the tool
+
+
+
+
+
+
diff -r 000000000000 -r 48e4be935243 biosigner_wrapper.R
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/biosigner_wrapper.R Wed Jul 27 11:40:20 2016 -0400
@@ -0,0 +1,230 @@
+#!/usr/bin/env Rscript
+
+library(batch) ## parseCommandArgs
+
+argVc <- unlist(parseCommandArgs(evaluate=FALSE))
+
+
+#### Start_of_tested_code <- function() {}
+
+
+##------------------------------
+## Initializing
+##------------------------------
+
+## options
+##--------
+
+strAsFacL <- options()$stringsAsFactors
+options(stringsAsFactors = FALSE)
+
+## libraries
+##----------
+
+suppressMessages(library(biosigner))
+
+if(packageVersion("biosigner") < "1.0.0")
+ stop("Please use 'biosigner' versions of 1.0.0 and above")
+if(packageVersion("ropls") < "1.4.0")
+ stop("Please use 'ropls' versions of 1.4.0 and above")
+
+## constants
+##----------
+
+modNamC <- "Biosigner" ## module name
+
+topEnvC <- environment()
+flgC <- "\n"
+
+## functions
+##----------
+
+flgF <- function(tesC,
+ envC = topEnvC,
+ txtC = NA) { ## management of warning and error messages
+
+ tesL <- eval(parse(text = tesC), envir = envC)
+
+ if(!tesL) {
+
+ sink(NULL)
+ stpTxtC <- ifelse(is.na(txtC),
+ paste0(tesC, " is FALSE"),
+ txtC)
+
+ stop(stpTxtC,
+ call. = FALSE)
+
+ }
+
+} ## flgF
+
+
+## log file
+##---------
+
+sink(argVc["information"])
+
+cat("\nStart of the '", modNamC, "' Galaxy module call: ",
+ format(Sys.time(), "%a %d %b %Y %X"), "\n", sep="")
+
+
+## arguments
+##----------
+
+xMN <- t(as.matrix(read.table(argVc["dataMatrix_in"],
+ check.names = FALSE,
+ header = TRUE,
+ row.names = 1,
+ sep = "\t")))
+
+samDF <- read.table(argVc["sampleMetadata_in"],
+ check.names = FALSE,
+ header = TRUE,
+ row.names = 1,
+ sep = "\t")
+flgF("identical(rownames(xMN), rownames(samDF))", txtC = "Sample names (or number) in the data matrix (first row) and sample metadata (first column) are not identical; use the 'Check Format' module in the 'Quality Control' section")
+
+varDF <- read.table(argVc["variableMetadata_in"],
+ check.names = FALSE,
+ header = TRUE,
+ row.names = 1,
+ sep = "\t")
+flgF("identical(colnames(xMN), rownames(varDF))", txtC = "Variable names (or number) in the data matrix (first column) and sample metadata (first column) are not identical; use the 'Check Format' module in the 'Quality Control' section")
+
+flgF("argVc['respC'] %in% colnames(samDF)",
+ txtC = paste0("Class argument (", argVc['respC'], ") must be either none or one of the column names (first row) of your sample metadata"))
+respVc <- samDF[, argVc["respC"]]
+flgF("mode(respVc) == 'character'",
+ txtC = paste0("'", argVc['respC'], "' column of sampleMetadata does not contain only characters"))
+respFc <- factor(respVc)
+flgF("length(levels(respFc)) == 2",
+ txtC = paste0("'", argVc['respC'], "' column of sampleMetadata does not contain only 2 types of characters (e.g., 'case' and 'control')"))
+tierMaxC <- ifelse("tierC" %in% names(argVc), argVc["tierC"], "S")
+pvalN <- ifelse("pvalN" %in% names(argVc), as.numeric(argVc["pvalN"]), 0.05)
+
+
+##------------------------------
+## Computation and plot
+##------------------------------
+
+
+sink()
+
+optWrnN <- options()$warn
+options(warn = -1)
+
+if("seedI" %in% names(argVc) && argVc["seedI"] != "0")
+ set.seed(as.integer(argVc["seedI"]))
+
+bsnLs <- biosign(x = xMN,
+ y = respFc,
+ methodVc = ifelse("methodC" %in% names(argVc), argVc["methodC"], "all"),
+ bootI = ifelse("bootI" %in% names(argVc), as.numeric(argVc["bootI"]), 50),
+ pvalN = pvalN,
+ printL = FALSE,
+ plotL = FALSE,
+ .sinkC = argVc["information"])
+
+if("seedI" %in% names(argVc) && argVc["seedI"] != "0")
+ set.seed(NULL)
+
+tierMC <- bsnLs@tierMC
+
+if(!is.null(tierMC)) {
+ plot(bsnLs,
+ tierMaxC = tierMaxC,
+ file.pdfC = argVc["figure_tier"],
+ .sinkC = argVc["information"])
+ plot(bsnLs,
+ tierMaxC = tierMaxC,
+ typeC = "boxplot",
+ file.pdfC = argVc["figure_boxplot"],
+ .sinkC = argVc["information"])
+} else {
+ pdf(argVc["figure_tier"])
+ plot(1, bty = "n", type = "n",
+ xaxt = "n", yaxt = "n", xlab = "", ylab = "")
+ text(mean(par("usr")[1:2]), mean(par("usr")[3:4]),
+ labels = "No significant variable to display")
+ dev.off()
+ pdf(argVc["figure_boxplot"])
+ plot(1, bty = "n", type = "n",
+ xaxt = "n", yaxt = "n", xlab = "", ylab = "")
+ text(mean(par("usr")[1:2]), mean(par("usr")[3:4]),
+ labels = "No significant variable to display")
+ dev.off()
+}
+
+
+options(warn = optWrnN)
+
+
+##------------------------------
+## Print
+##------------------------------
+
+sink(argVc["information"], append = TRUE)
+
+tierFullVc <- c("S", LETTERS[1:5])
+tierVc <- tierFullVc[1:which(tierFullVc == tierMaxC)]
+
+if(sum(tierMC %in% tierVc)) {
+ cat("\nSignificant features from '", paste(tierVc, collapse = "', '"), "' tiers:\n", sep = "")
+ print(tierMC[apply(tierMC, 1, function(rowVc) sum(rowVc %in% tierVc) > 0), ,
+ drop = FALSE])
+ cat("\nAccuracy:\n")
+ print(round(getAccuracyMN(bsnLs), 3))
+} else
+ cat("\nNo significant variable found for any classifier\n")
+
+
+##------------------------------
+## Ending
+##------------------------------
+
+## Saving
+##-------
+
+if(!is.null(tierMC)) {
+ tierDF <- data.frame(tier = sapply(rownames(varDF),
+ function(varC) {
+ varTirVc <- tierMC[varC, ]
+ varTirVc <- names(varTirVc)[varTirVc %in% tierVc]
+ paste(varTirVc, collapse = "|")
+ }),
+ stringsAsFactors = FALSE)
+ colnames(tierDF) <- paste(argVc["respC"],
+ colnames(tierDF),
+ paste(tierVc, collapse = ""),
+ sep = "_")
+ varDF <- cbind.data.frame(varDF, tierDF)
+}
+
+## variableMetadata
+
+varDF <- cbind.data.frame(variableMetadata = rownames(varDF),
+ varDF)
+write.table(varDF,
+ file = argVc["variableMetadata_out"],
+ quote = FALSE,
+ row.names = FALSE,
+ sep = "\t")
+
+
+## Closing
+##--------
+
+cat("\nEnd of '", modNamC, "' Galaxy module call: ",
+ as.character(Sys.time()), "\n", sep = "")
+
+sink()
+
+options(stringsAsFactors = strAsFacL)
+
+
+#### End_of_tested_code <- function() {}
+
+
+rm(list = ls())
+
diff -r 000000000000 -r 48e4be935243 build.xml
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/build.xml Wed Jul 27 11:40:20 2016 -0400
@@ -0,0 +1,79 @@
+
+
+
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+
+
+
+
+
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+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
diff -r 000000000000 -r 48e4be935243 static/images/biosigner_workflowPositionImage.png
Binary file static/images/biosigner_workflowPositionImage.png has changed
diff -r 000000000000 -r 48e4be935243 static/images/biosigner_workingExampleImage.png
Binary file static/images/biosigner_workingExampleImage.png has changed
diff -r 000000000000 -r 48e4be935243 test-data/dataMatrix.tsv
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/dataMatrix.tsv Wed Jul 27 11:40:20 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 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
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+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
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+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
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+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
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+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 000000000000 -r 48e4be935243 test-data/sampleMetadata.tsv
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/sampleMetadata.tsv Wed Jul 27 11:40:20 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 000000000000 -r 48e4be935243 test-data/variableMetadata.out
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/variableMetadata.out Wed Jul 27 11:40:20 2016 -0400
@@ -0,0 +1,110 @@
+variableMetadata msiLevel hmdb chemicalClass gender_tier_S
+(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 plsda
+alpha-N-Phenylacetyl-glutamine 1 HMDB06344 AA-pep plsda
+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 plsda
+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 plsda
+Glucuronic acid and/or isomers 2 Carboh plsda
+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 plsda
+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 plsda
+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 plsda|randomforest|svm
+p-Anisic acid 1 HMDB01101 AroHoM plsda|randomforest|svm
+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 plsda
+Pentose 2 Carboh
+Phe-Tyr-Asp (and isomers) 2 AA-pep plsda
+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 plsda|randomforest|svm
+Tetrahydrohippuric acid 2 AA-pep:AcyGly
+Threo-3-Phenylserine 1 HMDB02184 AA-pep
+Threonic acid/Erythronic acid 2 Carboh plsda
+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 000000000000 -r 48e4be935243 test-data/variableMetadata.tsv
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/variableMetadata.tsv Wed Jul 27 11:40:20 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 000000000000 -r 48e4be935243 tests/biosigner_tests.R
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/tests/biosigner_tests.R Wed Jul 27 11:40:20 2016 -0400
@@ -0,0 +1,264 @@
+library(RUnit)
+
+wrapperF <- function(argVc) {
+
+
+#### Start_of_testing_code <- function() {}
+
+
+##------------------------------
+## Initializing
+##------------------------------
+
+## options
+##--------
+
+strAsFacL <- options()$stringsAsFactors
+options(stringsAsFactors = FALSE)
+
+## libraries
+##----------
+
+suppressMessages(library(biosigner))
+
+if(packageVersion("biosigner") < "1.0.0")
+ stop("Please use 'biosigner' versions of 1.0.0 and above")
+if(packageVersion("ropls") < "1.4.0")
+ stop("Please use 'ropls' versions of 1.4.0 and above")
+
+## constants
+##----------
+
+modNamC <- "Biosigner" ## module name
+
+topEnvC <- environment()
+flgC <- "\n"
+
+## functions
+##----------
+
+flgF <- function(tesC,
+ envC = topEnvC,
+ txtC = NA) { ## management of warning and error messages
+
+ tesL <- eval(parse(text = tesC), envir = envC)
+
+ if(!tesL) {
+
+ sink(NULL)
+ stpTxtC <- ifelse(is.na(txtC),
+ paste0(tesC, " is FALSE"),
+ txtC)
+
+ stop(stpTxtC,
+ call. = FALSE)
+
+ }
+
+} ## flgF
+
+
+## log file
+##---------
+
+sink(argVc["information"])
+
+cat("\nStart of the '", modNamC, "' Galaxy module call: ",
+ format(Sys.time(), "%a %d %b %Y %X"), "\n", sep="")
+
+
+## arguments
+##----------
+
+xMN <- t(as.matrix(read.table(argVc["dataMatrix_in"],
+ check.names = FALSE,
+ header = TRUE,
+ row.names = 1,
+ sep = "\t")))
+
+samDF <- read.table(argVc["sampleMetadata_in"],
+ check.names = FALSE,
+ header = TRUE,
+ row.names = 1,
+ sep = "\t")
+flgF("identical(rownames(xMN), rownames(samDF))", txtC = "Sample names (or number) in the data matrix (first row) and sample metadata (first column) are not identical; use the 'Check Format' module in the 'Quality Control' section")
+
+varDF <- read.table(argVc["variableMetadata_in"],
+ check.names = FALSE,
+ header = TRUE,
+ row.names = 1,
+ sep = "\t")
+flgF("identical(colnames(xMN), rownames(varDF))", txtC = "Variable names (or number) in the data matrix (first column) and sample metadata (first column) are not identical; use the 'Check Format' module in the 'Quality Control' section")
+
+flgF("argVc['respC'] %in% colnames(samDF)",
+ txtC = paste0("Class argument (", argVc['respC'], ") must be either none or one of the column names (first row) of your sample metadata"))
+respVc <- samDF[, argVc["respC"]]
+flgF("mode(respVc) == 'character'",
+ txtC = paste0("'", argVc['respC'], "' column of sampleMetadata does not contain only characters"))
+respFc <- factor(respVc)
+flgF("length(levels(respFc)) == 2",
+ txtC = paste0("'", argVc['respC'], "' column of sampleMetadata does not contain only 2 types of characters (e.g., 'case' and 'control')"))
+tierMaxC <- ifelse("tierC" %in% names(argVc), argVc["tierC"], "S")
+pvalN <- ifelse("pvalN" %in% names(argVc), as.numeric(argVc["pvalN"]), 0.05)
+
+
+##------------------------------
+## Computation and plot
+##------------------------------
+
+
+sink()
+
+optWrnN <- options()$warn
+options(warn = -1)
+
+if("seedI" %in% names(argVc) && argVc["seedI"] != "0")
+ set.seed(as.integer(argVc["seedI"]))
+
+bsnLs <- biosign(x = xMN,
+ y = respFc,
+ methodVc = ifelse("methodC" %in% names(argVc), argVc["methodC"], "all"),
+ bootI = ifelse("bootI" %in% names(argVc), as.numeric(argVc["bootI"]), 50),
+ pvalN = pvalN,
+ printL = FALSE,
+ plotL = FALSE,
+ .sinkC = argVc["information"])
+
+if("seedI" %in% names(argVc) && argVc["seedI"] != "0")
+ set.seed(NULL)
+
+tierMC <- bsnLs@tierMC
+
+if(!is.null(tierMC)) {
+ plot(bsnLs,
+ tierMaxC = tierMaxC,
+ file.pdfC = argVc["figure_tier"],
+ .sinkC = argVc["information"])
+ plot(bsnLs,
+ tierMaxC = tierMaxC,
+ typeC = "boxplot",
+ file.pdfC = argVc["figure_boxplot"],
+ .sinkC = argVc["information"])
+} else {
+ pdf(argVc["figure_tier"])
+ plot(1, bty = "n", type = "n",
+ xaxt = "n", yaxt = "n", xlab = "", ylab = "")
+ text(mean(par("usr")[1:2]), mean(par("usr")[3:4]),
+ labels = "No significant variable to display")
+ dev.off()
+ pdf(argVc["figure_boxplot"])
+ plot(1, bty = "n", type = "n",
+ xaxt = "n", yaxt = "n", xlab = "", ylab = "")
+ text(mean(par("usr")[1:2]), mean(par("usr")[3:4]),
+ labels = "No significant variable to display")
+ dev.off()
+}
+
+
+options(warn = optWrnN)
+
+
+##------------------------------
+## Print
+##------------------------------
+
+sink(argVc["information"], append = TRUE)
+
+tierFullVc <- c("S", LETTERS[1:5])
+tierVc <- tierFullVc[1:which(tierFullVc == tierMaxC)]
+
+if(sum(tierMC %in% tierVc)) {
+ cat("\nSignificant features from '", paste(tierVc, collapse = "', '"), "' tiers:\n", sep = "")
+ print(tierMC[apply(tierMC, 1, function(rowVc) sum(rowVc %in% tierVc) > 0), ,
+ drop = FALSE])
+ cat("\nAccuracy:\n")
+ print(round(getAccuracyMN(bsnLs), 3))
+} else
+ cat("\nNo significant variable found for any classifier\n")
+
+
+##------------------------------
+## Ending
+##------------------------------
+
+## Saving
+##-------
+
+if(!is.null(tierMC)) {
+ tierDF <- data.frame(tier = sapply(rownames(varDF),
+ function(varC) {
+ varTirVc <- tierMC[varC, ]
+ varTirVc <- names(varTirVc)[varTirVc %in% tierVc]
+ paste(varTirVc, collapse = "|")
+ }),
+ stringsAsFactors = FALSE)
+ colnames(tierDF) <- paste(argVc["respC"],
+ colnames(tierDF),
+ paste(tierVc, collapse = ""),
+ sep = "_")
+ varDF <- cbind.data.frame(varDF, tierDF)
+}
+
+## variableMetadata
+
+varDF <- cbind.data.frame(variableMetadata = rownames(varDF),
+ varDF)
+write.table(varDF,
+ file = argVc["variableMetadata_out"],
+ quote = FALSE,
+ row.names = FALSE,
+ sep = "\t")
+
+
+## Closing
+##--------
+
+cat("\nEnd of '", modNamC, "' Galaxy module call: ",
+ as.character(Sys.time()), "\n", sep = "")
+
+sink()
+
+options(stringsAsFactors = strAsFacL)
+
+
+#### End_of_testing_code <- function() {}
+
+
+ return(list(bsnLs = bsnLs))
+
+
+ rm(list = ls())
+
+
+}
+
+
+exaDirOutC <- "output"
+if(!file.exists(exaDirOutC))
+ stop("Please create an 'output' subfolder into the (current) 'tests' folder")
+
+tesArgLs <- list(sacurine_all = c(respC = "gender",
+ methodC = "all",
+ bootI = "5",
+ pvalN = "0.05",
+ seedI = "123",
+ .chkC = "checkEqualsNumeric(getAccuracyMN(outLs[['bsnLs']])['AS', 'randomforest'], 0.8534348, tolerance = 1e-7)"))
+
+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"),
+ variableMetadata_out = file.path(exaDirOutC, "variableMetadata.tsv"),
+ figure_tier = file.path(exaDirOutC, "figure-tier.pdf"),
+ figure_boxplot = file.path(exaDirOutC, "figure-boxplot.pdf"),
+ information = file.path(exaDirOutC, "information.txt"))
+
+for(tesC in names(tesArgLs)) {
+ print(tesC)
+ outLs <- wrapperF(tesArgLs[[tesC]])
+ if(".chkC" %in% names(tesArgLs[[tesC]]))
+ stopifnot(eval(parse(text = tesArgLs[[tesC]][[".chkC"]])))
+}
+
+message("Checks successfully completed")
diff -r 000000000000 -r 48e4be935243 tests/sacurine/dataMatrix.tsv
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/tests/sacurine/dataMatrix.tsv Wed Jul 27 11:40:20 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 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
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+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
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+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
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+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
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+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 000000000000 -r 48e4be935243 tests/sacurine/sampleMetadata.tsv
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/tests/sacurine/sampleMetadata.tsv Wed Jul 27 11:40:20 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 000000000000 -r 48e4be935243 tests/sacurine/variableMetadata.tsv
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/tests/sacurine/variableMetadata.tsv Wed Jul 27 11:40:20 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