Mercurial > repos > ethevenot > biosigner

changeset 0:48e4be935243 draft

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
planemo upload for repository https://github.com/workflow4metabolomics/biosigner.git commit b8af709c9fd6ed283fc4e4249dcf692556927b2d
author ethevenot
date Wed, 27 Jul 2016 11:40:20 -0400
parents
children 4ff502a46189
files LICENSE.md README.md biosigner_config.xml biosigner_wrapper.R build.xml static/images/biosigner_workflowPositionImage.png static/images/biosigner_workingExampleImage.png test-data/dataMatrix.tsv test-data/sampleMetadata.tsv test-data/variableMetadata.out test-data/variableMetadata.tsv tests/biosigner_tests.R tests/sacurine/dataMatrix.tsv tests/sacurine/sampleMetadata.tsv tests/sacurine/variableMetadata.tsv
diffstat 15 files changed, 2326 insertions(+), 0 deletions(-) [+]
line wrap: on
line diff
--- /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
+
+Version 2.1 dated 2013-06-21
+
+
+    Notice
+
+This Agreement is a Free Software license agreement that is the result
+of discussions between its authors in order to ensure compliance with
+the two main principles guiding its drafting:
+
+  * firstly, compliance with the principles governing the distribution
+    of Free Software: access to source code, broad rights granted to users,
+  * secondly, the election of a governing law, French law, with which it
+    is conformant, both as regards the law of torts and intellectual
+    property law, and the protection that it offers to both authors and
+    holders of the economic rights over software.
+
+The authors of the CeCILL (for Ce[a] C[nrs] I[nria] L[ogiciel] L[ibre]) 
+license are: 
+
+Commissariat à l'énergie atomique et aux énergies alternatives - CEA, a
+public scientific, technical and industrial research establishment,
+having its principal place of business at 25 rue Leblanc, immeuble Le
+Ponant D, 75015 Paris, France.
+
+Centre National de la Recherche Scientifique - CNRS, a public scientific
+and technological establishment, having its principal place of business
+at 3 rue Michel-Ange, 75794 Paris cedex 16, France.
+
+Institut National de Recherche en Informatique et en Automatique -
+Inria, a public scientific and technological establishment, having its
+principal place of business at Domaine de Voluceau, Rocquencourt, BP
+105, 78153 Le Chesnay cedex, France.
+
+
+    Preamble
+
+The purpose of this Free Software license agreement is to grant users
+the right to modify and redistribute the software governed by this
+license within the framework of an open source distribution model.
+
+The exercising of this right is conditional upon certain obligations for
+users so as to preserve this status for all subsequent redistributions.
+
+In consideration of access to the source code and the rights to copy,
+modify and redistribute granted by the license, users are provided only
+with a limited warranty and the software's author, the holder of the
+economic rights, and the successive licensors only have limited liability.
+
+In this respect, the risks associated with loading, using, modifying
+and/or developing or reproducing the software by the user are brought to
+the user's attention, given its Free Software status, which may make it
+complicated to use, with the result that its use is reserved for
+developers and experienced professionals having in-depth computer
+knowledge. Users are therefore encouraged to load and test the
+suitability of the software as regards their requirements in conditions
+enabling the security of their systems and/or data to be ensured and,
+more generally, to use and operate it in the same conditions of
+security. This Agreement may be freely reproduced and published,
+provided it is not altered, and that no provisions are either added or
+removed herefrom.
+
+This Agreement may apply to any or all software for which the holder of
+the economic rights decides to submit the use thereof to its provisions.
+
+Frequently asked questions can be found on the official website of the
+CeCILL licenses family (http://www.cecill.info/index.en.html) for any 
+necessary clarification.
+
+
+    Article 1 - DEFINITIONS
+
+For the purpose of this Agreement, when the following expressions
+commence with a capital letter, they shall have the following meaning:
+
+Agreement: means this license agreement, and its possible subsequent
+versions and annexes.
+
+Software: means the software in its Object Code and/or Source Code form
+and, where applicable, its documentation, "as is" when the Licensee
+accepts the Agreement.
+
+Initial Software: means the Software in its Source Code and possibly its
+Object Code form and, where applicable, its documentation, "as is" when
+it is first distributed under the terms and conditions of the Agreement.
+
+Modified Software: means the Software modified by at least one
+Contribution.
+
+Source Code: means all the Software's instructions and program lines to
+which access is required so as to modify the Software.
+
+Object Code: means the binary files originating from the compilation of
+the Source Code.
+
+Holder: means the holder(s) of the economic rights over the Initial
+Software.
+
+Licensee: means the Software user(s) having accepted the Agreement.
+
+Contributor: means a Licensee having made at least one Contribution.
+
+Licensor: means the Holder, or any other individual or legal entity, who
+distributes the Software under the Agreement.
+
+Contribution: means any or all modifications, corrections, translations,
+adaptations and/or new functions integrated into the Software by any or
+all Contributors, as well as any or all Internal Modules.
+
+Module: means a set of sources files including their documentation that
+enables supplementary functions or services in addition to those offered
+by the Software.
+
+External Module: means any or all Modules, not derived from the
+Software, so that this Module and the Software run in separate address
+spaces, with one calling the other when they are run.
+
+Internal Module: means any or all Module, connected to the Software so
+that they both execute in the same address space.
+
+GNU GPL: means the GNU General Public License version 2 or any
+subsequent version, as published by the Free Software Foundation Inc.
+
+GNU Affero GPL: means the GNU Affero General Public License version 3 or
+any subsequent version, as published by the Free Software Foundation Inc.
+
+EUPL: means the European Union Public License version 1.1 or any
+subsequent version, as published by the European Commission.
+
+Parties: mean both the Licensee and the Licensor.
+
+These expressions may be used both in singular and plural form.
+
+
+    Article 2 - PURPOSE
+
+The purpose of the Agreement is the grant by the Licensor to the
+Licensee of a non-exclusive, transferable and worldwide license for the
+Software as set forth in Article 5 <#scope> hereinafter for the whole
+term of the protection granted by the rights over said Software.
+
+
+    Article 3 - ACCEPTANCE
+
+3.1 The Licensee shall be deemed as having accepted the terms and
+conditions of this Agreement upon the occurrence of the first of the
+following events:
+
+  * (i) loading the Software by any or all means, notably, by
+    downloading from a remote server, or by loading from a physical medium;
+  * (ii) the first time the Licensee exercises any of the rights granted
+    hereunder.
+
+3.2 One copy of the Agreement, containing a notice relating to the
+characteristics of the Software, to the limited warranty, and to the
+fact that its use is restricted to experienced users has been provided
+to the Licensee prior to its acceptance as set forth in Article 3.1
+<#accepting> hereinabove, and the Licensee hereby acknowledges that it
+has read and understood it.
+
+
+    Article 4 - EFFECTIVE DATE AND TERM
+
+
+      4.1 EFFECTIVE DATE
+
+The Agreement shall become effective on the date when it is accepted by
+the Licensee as set forth in Article 3.1 <#accepting>.
+
+
+      4.2 TERM
+
+The Agreement shall remain in force for the entire legal term of
+protection of the economic rights over the Software.
+
+
+    Article 5 - SCOPE OF RIGHTS GRANTED
+
+The Licensor hereby grants to the Licensee, who accepts, the following
+rights over the Software for any or all use, and for the term of the
+Agreement, on the basis of the terms and conditions set forth hereinafter.
+
+Besides, if the Licensor owns or comes to own one or more patents
+protecting all or part of the functions of the Software or of its
+components, the Licensor undertakes not to enforce the rights granted by
+these patents against successive Licensees using, exploiting or
+modifying the Software. If these patents are transferred, the Licensor
+undertakes to have the transferees subscribe to the obligations set
+forth in this paragraph.
+
+
+      5.1 RIGHT OF USE
+
+The Licensee is authorized to use the Software, without any limitation
+as to its fields of application, with it being hereinafter specified
+that this comprises:
+
+ 1. permanent or temporary reproduction of all or part of the Software
+    by any or all means and in any or all form.
+
+ 2. loading, displaying, running, or storing the Software on any or all
+    medium.
+
+ 3. entitlement to observe, study or test its operation so as to
+    determine the ideas and principles behind any or all constituent
+    elements of said Software. This shall apply when the Licensee
+    carries out any or all loading, displaying, running, transmission or
+    storage operation as regards the Software, that it is entitled to
+    carry out hereunder.
+
+
+      5.2 ENTITLEMENT TO MAKE CONTRIBUTIONS
+
+The right to make Contributions includes the right to translate, adapt,
+arrange, or make any or all modifications to the Software, and the right
+to reproduce the resulting software.
+
+The Licensee is authorized to make any or all Contributions to the
+Software provided that it includes an explicit notice that it is the
+author of said Contribution and indicates the date of the creation thereof.
+
+
+      5.3 RIGHT OF DISTRIBUTION
+
+In particular, the right of distribution includes the right to publish,
+transmit and communicate the Software to the general public on any or
+all medium, and by any or all means, and the right to market, either in
+consideration of a fee, or free of charge, one or more copies of the
+Software by any means.
+
+The Licensee is further authorized to distribute copies of the modified
+or unmodified Software to third parties according to the terms and
+conditions set forth hereinafter.
+
+
+        5.3.1 DISTRIBUTION OF SOFTWARE WITHOUT MODIFICATION
+
+The Licensee is authorized to distribute true copies of the Software in
+Source Code or Object Code form, provided that said distribution
+complies with all the provisions of the Agreement and is accompanied by:
+
+ 1. a copy of the Agreement,
+
+ 2. a notice relating to the limitation of both the Licensor's warranty
+    and liability as set forth in Articles 8 and 9,
+
+and that, in the event that only the Object Code of the Software is
+redistributed, the Licensee allows effective access to the full Source
+Code of the Software for a period of at least three years from the
+distribution of the Software, it being understood that the additional
+acquisition cost of the Source Code shall not exceed the cost of the
+data transfer.
+
+
+        5.3.2 DISTRIBUTION OF MODIFIED SOFTWARE
+
+When the Licensee makes a Contribution to the Software, the terms and
+conditions for the distribution of the resulting Modified Software
+become subject to all the provisions of this Agreement.
+
+The Licensee is authorized to distribute the Modified Software, in
+source code or object code form, provided that said distribution
+complies with all the provisions of the Agreement and is accompanied by:
+
+ 1. a copy of the Agreement,
+
+ 2. a notice relating to the limitation of both the Licensor's warranty
+    and liability as set forth in Articles 8 and 9,
+
+and, in the event that only the object code of the Modified Software is
+redistributed,
+
+ 3. a note stating the conditions of effective access to the full source
+    code of the Modified Software for a period of at least three years
+    from the distribution of the Modified Software, it being understood
+    that the additional acquisition cost of the source code shall not
+    exceed the cost of the data transfer.
+
+
+        5.3.3 DISTRIBUTION OF EXTERNAL MODULES
+
+When the Licensee has developed an External Module, the terms and
+conditions of this Agreement do not apply to said External Module, that
+may be distributed under a separate license agreement.
+
+
+        5.3.4 COMPATIBILITY WITH OTHER LICENSES
+
+The Licensee can include a code that is subject to the provisions of one
+of the versions of the GNU GPL, GNU Affero GPL and/or EUPL in the
+Modified or unmodified Software, and distribute that entire code under
+the terms of the same version of the GNU GPL, GNU Affero GPL and/or EUPL.
+
+The Licensee can include the Modified or unmodified Software in a code
+that is subject to the provisions of one of the versions of the GNU GPL,
+GNU Affero GPL and/or EUPL and distribute that entire code under the
+terms of the same version of the GNU GPL, GNU Affero GPL and/or EUPL.
+
+
+    Article 6 - INTELLECTUAL PROPERTY
+
+
+      6.1 OVER THE INITIAL SOFTWARE
+
+The Holder owns the economic rights over the Initial Software. Any or
+all use of the Initial Software is subject to compliance with the terms
+and conditions under which the Holder has elected to distribute its work
+and no one shall be entitled to modify the terms and conditions for the
+distribution of said Initial Software.
+
+The Holder undertakes that the Initial Software will remain ruled at
+least by this Agreement, for the duration set forth in Article 4.2 <#term>.
+
+
+      6.2 OVER THE CONTRIBUTIONS
+
+The Licensee who develops a Contribution is the owner of the
+intellectual property rights over this Contribution as defined by
+applicable law.
+
+
+      6.3 OVER THE EXTERNAL MODULES
+
+The Licensee who develops an External Module is the owner of the
+intellectual property rights over this External Module as defined by
+applicable law and is free to choose the type of agreement that shall
+govern its distribution.
+
+
+      6.4 JOINT PROVISIONS
+
+The Licensee expressly undertakes:
+
+ 1. not to remove, or modify, in any manner, the intellectual property
+    notices attached to the Software;
+
+ 2. to reproduce said notices, in an identical manner, in the copies of
+    the Software modified or not.
+
+The Licensee undertakes not to directly or indirectly infringe the
+intellectual property rights on the Software of the Holder and/or
+Contributors, and to take, where applicable, vis-à-vis its staff, any
+and all measures required to ensure respect of said intellectual
+property rights of the Holder and/or Contributors.
+
+
+    Article 7 - RELATED SERVICES
+
+7.1 Under no circumstances shall the Agreement oblige the Licensor to
+provide technical assistance or maintenance services for the Software.
+
+However, the Licensor is entitled to offer this type of services. The
+terms and conditions of such technical assistance, and/or such
+maintenance, shall be set forth in a separate instrument. Only the
+Licensor offering said maintenance and/or technical assistance services
+shall incur liability therefor.
+
+7.2 Similarly, any Licensor is entitled to offer to its licensees, under
+its sole responsibility, a warranty, that shall only be binding upon
+itself, for the redistribution of the Software and/or the Modified
+Software, under terms and conditions that it is free to decide. Said
+warranty, and the financial terms and conditions of its application,
+shall be subject of a separate instrument executed between the Licensor
+and the Licensee.
+
+
+    Article 8 - LIABILITY
+
+8.1 Subject to the provisions of Article 8.2, the Licensee shall be
+entitled to claim compensation for any direct loss it may have suffered
+from the Software as a result of a fault on the part of the relevant
+Licensor, subject to providing evidence thereof.
+
+8.2 The Licensor's liability is limited to the commitments made under
+this Agreement and shall not be incurred as a result of in particular:
+(i) loss due the Licensee's total or partial failure to fulfill its
+obligations, (ii) direct or consequential loss that is suffered by the
+Licensee due to the use or performance of the Software, and (iii) more
+generally, any consequential loss. In particular the Parties expressly
+agree that any or all pecuniary or business loss (i.e. loss of data,
+loss of profits, operating loss, loss of customers or orders,
+opportunity cost, any disturbance to business activities) or any or all
+legal proceedings instituted against the Licensee by a third party,
+shall constitute consequential loss and shall not provide entitlement to
+any or all compensation from the Licensor.
+
+
+    Article 9 - WARRANTY
+
+9.1 The Licensee acknowledges that the scientific and technical
+state-of-the-art when the Software was distributed did not enable all
+possible uses to be tested and verified, nor for the presence of
+possible defects to be detected. In this respect, the Licensee's
+attention has been drawn to the risks associated with loading, using,
+modifying and/or developing and reproducing the Software which are
+reserved for experienced users.
+
+The Licensee shall be responsible for verifying, by any or all means,
+the suitability of the product for its requirements, its good working
+order, and for ensuring that it shall not cause damage to either persons
+or properties.
+
+9.2 The Licensor hereby represents, in good faith, that it is entitled
+to grant all the rights over the Software (including in particular the
+rights set forth in Article 5 <#scope>).
+
+9.3 The Licensee acknowledges that the Software is supplied "as is" by
+the Licensor without any other express or tacit warranty, other than
+that provided for in Article 9.2 <#good-faith> and, in particular,
+without any warranty as to its commercial value, its secured, safe,
+innovative or relevant nature.
+
+Specifically, the Licensor does not warrant that the Software is free
+from any error, that it will operate without interruption, that it will
+be compatible with the Licensee's own equipment and software
+configuration, nor that it will meet the Licensee's requirements.
+
+9.4 The Licensor does not either expressly or tacitly warrant that the
+Software does not infringe any third party intellectual property right
+relating to a patent, software or any other property right. Therefore,
+the Licensor disclaims any and all liability towards the Licensee
+arising out of any or all proceedings for infringement that may be
+instituted in respect of the use, modification and redistribution of the
+Software. Nevertheless, should such proceedings be instituted against
+the Licensee, the Licensor shall provide it with technical and legal
+expertise for its defense. Such technical and legal expertise shall be
+decided on a case-by-case basis between the relevant Licensor and the
+Licensee pursuant to a memorandum of understanding. The Licensor
+disclaims any and all liability as regards the Licensee's use of the
+name of the Software. No warranty is given as regards the existence of
+prior rights over the name of the Software or as regards the existence
+of a trademark.
+
+
+    Article 10 - TERMINATION
+
+10.1 In the event of a breach by the Licensee of its obligations
+hereunder, the Licensor may automatically terminate this Agreement
+thirty (30) days after notice has been sent to the Licensee and has
+remained ineffective.
+
+10.2 A Licensee whose Agreement is terminated shall no longer be
+authorized to use, modify or distribute the Software. However, any
+licenses that it may have granted prior to termination of the Agreement
+shall remain valid subject to their having been granted in compliance
+with the terms and conditions hereof.
+
+
+    Article 11 - MISCELLANEOUS
+
+
+      11.1 EXCUSABLE EVENTS
+
+Neither Party shall be liable for any or all delay, or failure to
+perform the Agreement, that may be attributable to an event of force
+majeure, an act of God or an outside cause, such as defective
+functioning or interruptions of the electricity or telecommunications
+networks, network paralysis following a virus attack, intervention by
+government authorities, natural disasters, water damage, earthquakes,
+fire, explosions, strikes and labor unrest, war, etc.
+
+11.2 Any failure by either Party, on one or more occasions, to invoke
+one or more of the provisions hereof, shall under no circumstances be
+interpreted as being a waiver by the interested Party of its right to
+invoke said provision(s) subsequently.
+
+11.3 The Agreement cancels and replaces any or all previous agreements,
+whether written or oral, between the Parties and having the same
+purpose, and constitutes the entirety of the agreement between said
+Parties concerning said purpose. No supplement or modification to the
+terms and conditions hereof shall be effective as between the Parties
+unless it is made in writing and signed by their duly authorized
+representatives.
+
+11.4 In the event that one or more of the provisions hereof were to
+conflict with a current or future applicable act or legislative text,
+said act or legislative text shall prevail, and the Parties shall make
+the necessary amendments so as to comply with said act or legislative
+text. All other provisions shall remain effective. Similarly, invalidity
+of a provision of the Agreement, for any reason whatsoever, shall not
+cause the Agreement as a whole to be invalid.
+
+
+      11.5 LANGUAGE
+
+The Agreement is drafted in both French and English and both versions
+are deemed authentic.
+
+
+    Article 12 - NEW VERSIONS OF THE AGREEMENT
+
+12.1 Any person is authorized to duplicate and distribute copies of this
+Agreement.
+
+12.2 So as to ensure coherence, the wording of this Agreement is
+protected and may only be modified by the authors of the License, who
+reserve the right to periodically publish updates or new versions of the
+Agreement, each with a separate number. These subsequent versions may
+address new issues encountered by Free Software.
+
+12.3 Any Software distributed under a given version of the Agreement may
+only be subsequently distributed under the same version of the Agreement
+or a subsequent version, subject to the provisions of Article 5.3.4
+<#compatibility>.
+
+
+    Article 13 - GOVERNING LAW AND JURISDICTION
+
+13.1 The Agreement is governed by French law. The Parties agree to
+endeavor to seek an amicable solution to any disagreements or disputes
+that may arise during the performance of the Agreement.
+
+13.2 Failing an amicable solution within two (2) months as from their
+occurrence, and unless emergency proceedings are necessary, the
+disagreements or disputes shall be referred to the Paris Courts having
+jurisdiction, by the more diligent Party.
--- /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: [![Build Status](https://travis-ci.org/workflow4metabolomics/biosigner.svg?branch=master)](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)
--- /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 @@
+<tool id="biosigner" name="Biosigner" version="2.2.2">
+	<description>Molecular signature discovery from omics data</description>
+
+	<requirements>
+		<requirement type="package" version="3.2.2">R</requirement>
+		<requirement type="package">r-batch</requirement>
+		<requirement type="package">bioconductor-biosigner</requirement>
+	</requirements>
+
+	<command><![CDATA[
+	$__tool_directory__/biosigner_wrapper.R
+	
+		dataMatrix_in "$dataMatrix_in"
+		sampleMetadata_in "$sampleMetadata_in"
+		variableMetadata_in "$variableMetadata_in"
+
+		respC "$respC"
+		
+		#if $advCpt.opcC == "full"
+        methodC "$advCpt.methodC"
+        bootI "$advCpt.bootI"
+        tierC "$advCpt.tierC"        
+        pvalN "$advCpt.pvalN"
+        seedI "$advCpt.seedI"
+		#end if
+
+		variableMetadata_out "$variableMetadata_out"
+		figure_tier "$figure_tier"
+        figure_boxplot "$figure_boxplot"
+		information "$information"
+		]]></command>
+
+	<inputs>
+		<param name="dataMatrix_in" label="Data matrix file" type="data" format="tabular" help="variable x sample, decimal: '.', missing: NA, mode: numerical, sep: tabular" />
+		<param name="sampleMetadata_in" label="Sample metadata file" type="data" format="tabular" help="sample x metadata, decimal: '.', missing: NA, mode: character and numerical, sep: tabular" />
+		<param name="variableMetadata_in" label="Variable metadata file" type="data" format="tabular" help="variable x metadata, decimal: '.', missing: NA, mode: character and numerical, sep: tabular" />
+		<param name="respC" label="Sample classes" type="text" value = "" help="Column of sampleMetadata containing 2 types of strings (e.g., 'case' and 'control')" />	
+	
+	<conditional name="advCpt">
+		<param name="opcC" type="select" label="Advanced computational parameters" >
+			<option value="default" selected="true">Use default</option>
+			<option value="full">Full parameter list</option>
+		</param>
+		<when value="default"/>
+		<when value="full">
+            <param name="methodC" label="Classification method(s)" type="select" help="">
+                <option value="all" selected="true">all</option>
+                <option value="plsda">PLS-DA</option>
+                <option value="randomforest">Random Forest</option>
+                <option value="svm">SVM</option>
+            </param>
+			<param name="bootI" type="integer" value="50" label="Number of bootstraps" help=""/>
+            <param name="tierC" label="Selection tier(s)" type="select" help="">
+                <option value="S" selected="true">S</option>
+                <option value="A">S+A</option>
+            </param>
+            <param name="pvalN" type="float" value="0.05" label="p-value threshold" help="Must be between 0 and 1"/>
+            <param name="seedI" type="integer" value="0" label="Seed" help="Select an integer (e.g., 123) if you want to obtain exactly the same signatures when re-running the algorithm; 0 means that no seed is selected"/>
+		</when>
+	</conditional>
+		
+  </inputs>
+	
+  <outputs>
+    <data name="variableMetadata_out" label="${tool.name}_${variableMetadata_in.name}" format="tabular" ></data>
+	<data name="figure_tier" label="${tool.name}__figure-tier.pdf" format="pdf"/>
+    <data name="figure_boxplot" label="${tool.name}__figure-boxplot.pdf" format="pdf"/>
+	<data name="information" label="${tool.name}__information.txt" format="txt"/>
+  </outputs>
+  
+  <tests>
+	  <test>
+		  <param name="dataMatrix_in" value="dataMatrix.tsv"/>
+		  <param name="sampleMetadata_in" value="sampleMetadata.tsv"/>
+		  <param name="variableMetadata_in" value="variableMetadata.tsv"/>
+		  <param name="respC" value="gender"/>
+		  <param name="opcC" value="full"/>
+		  <param name="methodC" value="all"/>
+		  <param name="bootI" value="5"/>
+		  <param name="tierC" value="S"/>
+		  <param name="pvalN" value="0.05"/>
+		  <param name="seedI" value="123"/>
+		  <output name="variableMetadata_out" file="variableMetadata.out"/>
+	  </test>
+  </tests>
+
+  <help>	
+
+.. 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
+
+  </help>
+
+  <citations/>
+
+</tool>
--- /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())
+
--- /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 @@
+<project name="w4m.biosigner" default="all">
+
+	<property name="tool.xml" value="biosigner_config.xml"/>
+	<property name="conda.dir" value="${user.home}/w4m-conda"/>
+
+	<!--~~~
+	~ ALL ~
+	~~~~~-->
+
+	<target name="all"/>
+
+	<!--~~~~
+	~ TEST ~
+	~~~~~-->
+
+	<target name="test" depends="planemo.lint,planemo.test"/>
+
+	<!--~~~~~~~~~~~~
+	~ PLANEMO LINT ~
+	~~~~~~~~~~~~~-->
+
+	<target name="planemo.lint">
+		<exec executable="planemo" failonerror="true">
+			<arg value="lint"/>
+			<arg value="${tool.xml}"/>
+		</exec>
+	</target>
+
+	<!--~~~~~~~~~~~~
+	~ PLANEMO TEST ~
+	~~~~~~~~~~~~~-->
+
+	<target name="planemo.test" depends="planemo.conda.install">
+		<exec executable="planemo" failonerror="true">
+			<arg value="test"/>
+			<arg value="--conda_prefix"/>
+			<arg value="${conda.dir}"/>
+			<arg value="--galaxy_branch"/>
+			<arg value="release_16.01"/>
+			<arg value="--conda_dependency_resolution"/>
+			<arg value="${tool.xml}"/>
+		</exec>
+	</target>
+
+	<!--~~~~~~~~~~~~~~~~~~~~~
+	~ PLANEMO CONDA INSTALL ~
+	~~~~~~~~~~~~~~~~~~~~~~-->
+
+	<target name="planemo.conda.install" depends="planemo.conda.init">
+		<exec executable="planemo" failonerror="true">
+			<arg value="conda_install"/>
+			<arg value="--conda_prefix"/>
+			<arg value="${conda.dir}"/>
+			<arg value="${tool.xml}"/>
+		</exec>
+	</target>
+
+	<!--~~~~~~~~~~~~~~~~~~
+	~ PLANEMO CONDA INIT ~
+	~~~~~~~~~~~~~~~~~~~-->
+
+	<available file="${conda.dir}" property="conda.is.installed"/>
+	<target name="planemo.conda.init" unless="conda.is.installed">
+		<exec executable="planemo" failonerror="true">
+			<arg value="conda_init"/>
+			<arg value="--conda_prefix"/>
+			<arg value="${conda.dir}"/>
+		</exec>
+	</target>
+
+	<!--~~~~~
+	~ CLEAN ~
+	~~~~~~-->
+
+	<target name="clean">
+		<delete dir="${conda.dir}"/>
+	</target>
+
+</project>
Binary file static/images/biosigner_workflowPositionImage.png has changed
Binary file static/images/biosigner_workingExampleImage.png has changed
--- /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
+alpha-N-Phenylacetyl-glutamine	4.406637627	4.362681954	4.101540003	4.173136912	4.332329587	4.366653316	4.461964225	4.388642003	4.415675992	4.332673502	4.458553096	4.437548819	4.429282483	4.414200334	4.317699746	3.938614502	4.270712682	4.234317299	4.555459488	4.421714547	4.315767387	4.274728972	4.063164924	4.36918943	4.504579158	4.260871105	4.09382618	4.306217016	4.31168691	4.279650948	4.2609037	4.503911689	4.495709982	4.279948716	4.330602424	4.113980688	4.223859777	4.269043447	4.293297395	4.216579521	4.331653031	4.360668049	4.182416204	4.226419027	4.291492993	4.457042732	4.28235793	4.381293767	4.392618737	4.676549901	4.203519947	4.335538534	4.3897433	4.450821411	4.453111598	4.304693149	4.299638758	4.459410571	4.26841797	4.241927569	4.447681977	4.420754645	4.27143225	4.581378181	4.427549406	4.38255432	4.209331678	4.231168645	4.283866289	4.189650352	4.464341496	4.47439298	4.462570193	4.539785187	4.364373164	4.347195099	4.051185188	4.600162387	4.394556426	4.481284787	4.220726104	4.310668317	4.171478861	4.493696998	4.129846703	4.48764115	4.394091402	4.338685461	4.531927543	4.211098413	4.558618047	4.588607674	4.647526273	4.407535188	4.355179684	4.431940307	4.278625227	4.805641627	4.49858121	4.625656113	4.456189482	4.440480586	4.700833018	4.403614375	4.479164826	4.218198675	4.522197147	4.415694127	4.284927048	4.391609686	3.91901705	4.045073303	4.19925829	4.534079874	4.28313528	4.244082319	4.624567265	4.113229438	4.394081542	4.086807928	4.613979846	4.260850069	4.688914971	4.206963527	4.321442228	4.349831455	4.051563303	4.32843606	4.487493908	4.193582492	4.367497772	4.432281289	4.216298471	4.423832623	4.609894417	4.42085996	4.46320437	4.196686134	4.133993849	4.244686578	4.552108401	4.373187035	4.533233651	4.548783272	4.688769586	4.31936479	4.573821413	4.326561202	4.656642131	4.39377611	4.310488941	4.308951494	4.085514172	4.175713352	4.81835527	4.613515337	4.377449903	4.326728026	4.571813782	4.457454101	4.906983268	4.554972785	4.469683807	4.128937771	4.245857785	4.255804527	4.252296369	4.123558205	4.657171871	4.526561955	4.264466117	4.054069908	4.403143558	4.464760193	4.279396893	4.279898248	4.431853932	4.470370332	4.2157219	4.39279817	4.652195086	4.661454941	4.351744431
+Aminosalicyluric acid	4.125305912	3.942511754	4.004895162	4.277246263	4.307815834	3.908609803	3.362831141	3.531876612	4.228954584	4.194517002	4.034643168	4.028521309	3.704192773	3.37018234	3.890552072	4.128110271	3.560355554	3.398034484	3.992929114	4.456327843	4.708177834	3.974943237	4.765794078	4.189151836	4.21074852	4.761098539	4.727420107	3.949304446	4.092387894	3.822744493	4.837088113	4.342629455	4.153361768	3.877153376	4.157386744	3.434775701	4.652054996	3.340046479	4.366779552	3.361201246	4.35537252	4.377643518	3.868458195	3.988477904	3.582502741	4.477460046	4.442647096	3.822135582	3.624001917	4.433879708	4.223009681	4.313821507	4.373408616	4.722944732	4.326438335	4.067774059	4.837383715	3.585228614	3.699683761	4.490920421	4.053028236	4.450007868	4.162786526	4.302164926	3.013784151	4.16716517	3.788139455	4.204192953	4.60188521	3.856868965	4.695535108	4.555520082	4.456192558	4.132417431	4.440536658	4.365220078	3.835130037	4.632661825	4.163440013	3.801771439	3.982990911	4.663728134	3.793949485	4.445159188	3.836923414	4.699959146	4.171765185	4.885551177	4.396807504	4.076463956	3.814682329	4.201972176	3.836052857	4.817980665	3.618498124	4.399376137	4.122355627	4.929409395	4.29315624	4.663354638	4.549642937	3.669799547	3.324545858	4.441408859	4.415835404	4.649878114	4.505354381	4.142033002	4.381459781	4.436863883	4.444475084	4.145200045	4.276148033	4.278051637	4.082589804	4.127488593	4.208929019	4.192107484	4.650165572	4.135328974	4.731151515	2.961342895	4.673410109	4.257098913	3.782429246	3.613121656	4.510477221	4.26452765	4.636152717	4.904683017	4.486620338	4.691179626	4.459661097	3.819077982	4.991760216	3.740282756	5.04203888	2.785235255	4.529918803	3.868256093	4.210892378	4.46946463	5.070258651	3.472230704	5.265001426	4.230849862	4.237273718	3.820685731	5.212253847	4.643910732	3.818041435	4.64304173	3.12925336	4.356430489	4.386859307	4.551006839	4.653505875	3.762843064	3.028805489	4.860588427	3.826419728	3.817281611	3.758577168	3.801144328	3.583683632	3.814659739	3.705067035	4.589866161	4.800213113	3.493052472	3.742016483	4.719003595	4.09790942	4.654825112	4.066664647	3.316518099	3.063257529	4.000521386	3.972275628	4.162260519	4.175203154	4.294818591	3.421239062
+Asp-Leu/Ile isomer 1	3.565668774	3.852858721	3.879880741	3.564682686	4.710113671	4.55116975	3.695178945	4.247001836	3.712261505	3.984288604	3.917378711	3.890765125	3.543724766	4.651064591	3.815146983	3.815150555	4.068184736	4.371105896	3.971377582	4.027466676	4.367170491	4.042295574	3.741666754	4.20102811	4.342835787	4.17420322	3.928458608	3.862280392	3.926513607	4.108852971	3.141985003	3.813761785	3.862874137	3.70531895	4.100139266	4.042578133	4.525508703	3.293875357	3.728479278	3.340645139	4.114004173	4.141048104	3.748848423	4.259877333	3.85133015	3.860894187	3.809091709	5.000292871	4.004028331	4.048112186	4.141997227	3.903943729	4.009746701	3.834078372	4.002027785	4.592409056	4.566161975	4.195677039	3.934984005	3.859685942	3.91713235	4.403929362	4.63108006	4.121769264	3.972122401	3.94123585	4.694467634	4.076473356	3.384724329	3.969896253	4.124555754	4.291495743	4.765049305	4.141516197	3.975304583	4.245336409	4.875945003	3.726321077	4.171078224	4.230344651	4.212779208	3.973315251	3.868219335	4.123885322	3.920136962	4.927573182	4.219414687	3.784140926	3.901462252	4.038136044	4.165447326	3.818607677	3.68906972	4.510378185	4.056725798	4.075731584	4.053874021	3.707928961	4.474975908	3.818300052	3.699826327	4.165658245	4.03244344	4.022639945	4.88659712	4.050419195	4.530303813	4.469849496	4.179626044	3.921154671	4.961601481	3.884401118	4.157084837	4.216008004	4.652233087	4.232467837	3.836656716	4.141358736	4.123154774	4.025848482	4.381283996	4.175604194	4.090184257	4.699098933	4.03508133	4.135397926	4.577443327	3.797894568	4.215903052	3.680372332	4.066493499	3.800412066	3.372450565	3.981373093	4.609121014	3.816721903	4.021385826	4.000504561	3.703968365	3.95054076	4.298913351	3.647205701	4.037576423	4.173639156	3.911102059	4.066479134	3.98300268	3.885493305	3.659256499	4.036201065	4.036954205	5.120696665	4.058174439	4.737363926	4.484840651	3.837492837	3.740334327	4.433068664	3.772521236	4.896140479	4.0876658	3.919413562	4.328491435	4.025887167	4.295420364	4.300190048	4.201247821	4.107287571	4.275025827	4.006199322	3.996979792	3.922636647	4.363835025	4.764535508	4.575252543	3.952925794	4.391519259	4.158483171	4.728968298	4.136253342	4.311798309	3.972396626	4.506540521
+Asp-Leu/Ile isomer 2	3.706871339	3.624546933	3.965623198	4.000451202	4.414011612	4.417868913	3.926281369	4.373926222	3.776043883	3.943840569	4.018258112	4.107890767	3.812856871	4.850653033	4.118653056	3.951648232	4.17634634	4.336134102	4.086947335	4.174920658	4.206159456	3.839588468	3.838091939	3.774794379	4.424306609	4.068697118	3.991201398	3.927249755	3.975678213	4.096829416	3.717738044	4.08720699	3.978199671	3.829827008	4.244810982	3.722758237	4.358897813	2.888968491	3.703995527	3.113823624	4.079282303	4.308543763	3.747755945	3.669481017	3.725816666	4.035794707	3.986643078	4.940684113	4.064290762	4.202395404	3.937180612	4.200793944	4.026351442	4.153677293	4.173021887	4.271588038	4.486748851	4.114267113	3.838477101	4.078585282	4.006863725	4.594237645	4.46734983	4.326851716	4.033240294	4.193687642	4.522540873	4.386367131	3.542078022	3.979116399	4.118695498	4.372080404	4.992845647	4.489498235	4.359552695	4.147894681	5.012787229	3.658377754	4.201652414	4.292739568	4.27436741	3.954752559	4.248874232	4.492568735	4.320705664	3.151811925	4.265401269	4.076708912	4.020827518	4.142647366	4.125959881	4.07397474	3.972311304	4.564086403	4.265608214	4.227685179	4.131203988	3.978804567	4.590706577	4.242005483	3.947424393	4.336738485	4.180743873	4.144285582	5.154738984	4.008042955	4.404008875	4.481038822	4.279735464	3.962647071	5.046257244	3.836530257	4.011987968	4.180965881	4.853802492	4.143705998	3.505481722	4.120745236	4.198926784	4.326126935	4.307231424	4.317457612	4.344214192	4.832598033	4.374042843	4.180790859	4.495129722	3.661583344	4.06167621	4.150130119	4.284320457	4.081154259	3.630340493	4.036323557	4.713451898	3.99969989	4.184397041	4.273654916	3.70245369	4.000713807	4.501107852	3.971856299	3.960902201	4.39581004	4.080190148	3.908680386	4.091280842	3.932113042	3.752674945	4.057436382	4.449644361	4.957834805	4.194465225	4.902219052	4.41444862	4.109762702	3.850032506	4.479903996	4.019826802	4.766977621	4.355627759	4.0585683	4.137688213	4.163805445	4.337484871	4.12689227	4.239724642	3.826000674	4.363848699	4.176335656	4.132540582	3.519265279	4.47109615	4.780943674	4.408686361	4.035515208	4.136306131	4.032060219	4.463467627	3.775633	4.188471972	3.893531384	4.435022419
+Aspartic acid	4.262678588	4.27890607	4.225658276	4.476138406	4.460985917	4.545151204	4.522560646	4.475431781	4.209005592	4.180046318	4.16005695	4.421468273	4.388748702	4.352549399	4.12847357	4.184901912	4.549570048	4.173367078	4.291628454	4.319294546	4.242974259	4.259141715	4.216203577	4.348494736	4.338907201	4.053885537	4.339563874	4.446828294	4.230468175	4.277251954	4.171742446	4.614364493	4.470460386	4.092219862	4.538531438	4.440638407	4.236447442	4.411835682	4.233530765	4.08053554	4.235126923	4.192090111	4.142023301	4.302988382	4.05993043	4.20311412	4.422863583	4.324107669	4.533188105	4.475691705	3.871185851	4.34693586	4.341414804	4.323692961	4.487166077	4.234884194	4.216099462	4.207946943	4.303327018	4.325777063	4.509128858	4.328850097	4.224161426	4.335450004	4.486595736	4.290737374	4.490959188	4.29221377	4.225454829	4.278241644	4.405711668	4.359199699	4.595918928	4.587219	4.518146248	4.056587259	4.346690826	4.570292038	4.5259927	4.576586703	4.254662413	4.124010963	4.239099427	4.315199583	4.711455609	4.153856419	4.279177642	4.226742308	4.404647306	4.291688178	4.638932106	4.605944549	4.559172176	4.210165073	4.576131356	4.312549268	4.234737402	4.413174352	4.265497187	4.332071799	3.866636308	4.231928417	4.915587273	4.249946359	4.459828386	4.377559771	4.450261176	4.269753269	4.498859457	4.228849685	4.004985119	4.346706299	4.175066701	4.444966647	4.272671792	4.244531312	4.32861028	4.196503719	4.380912731	4.359964115	4.786543151	4.396605937	4.480341736	4.401546808	4.375524749	4.447226203	4.246014008	4.014349561	4.635260126	4.286113297	4.361436832	4.38005068	4.449588134	4.640204182	4.527806506	4.466498315	4.843512409	4.516375168	4.294984946	4.223742001	4.571174066	4.371175862	4.294453514	4.703905493	4.136668234	4.227950601	4.513499728	4.178149554	4.501025752	4.199546208	4.536350628	4.222118861	4.363362636	3.916198355	4.455878819	4.306149769	4.211902141	4.177757851	4.673196987	4.45218755	5.123631332	4.676638966	4.474865255	4.362297828	4.393770634	4.190091261	4.624370162	4.40069831	4.603209731	4.292025286	4.547317657	4.207222119	4.317516645	4.355591746	4.550290357	4.336649953	4.445650063	4.232604644	4.30997219	4.11302481	4.485478391	4.70388769	4.334297331
+Azelaic acid	4.419660232	4.331719762	4.105070118	4.017998931	4.320763456	4.641621515	4.262313325	4.34990778	4.389703026	4.222185372	4.306394913	4.374646182	4.107936812	4.147555437	4.201008048	4.401241876	4.101307687	4.203287108	4.323311856	4.487467672	4.44045598	4.452312734	4.150352842	4.519542455	4.403604916	4.400391065	3.989788573	4.323622693	4.356027191	4.105954576	4.35940848	4.181051397	4.069764588	4.178494823	4.141146987	4.284864347	4.331312311	4.256817435	4.463386649	4.159199057	4.345699881	3.698767227	4.093100102	4.207550656	4.721755879	4.276077494	4.143047123	4.589065698	4.247882546	4.371381938	4.364179692	4.120640136	4.135903267	4.370939023	4.483516694	4.300111225	3.941153425	4.416644324	4.143491019	4.269397079	4.533601528	4.19649434	4.368681279	4.220039485	4.369163352	4.044670291	4.800372446	4.125515535	4.114989694	4.407166225	4.302774187	4.239096951	4.265364148	4.491942289	4.539127651	4.387055684	4.070967586	4.508752278	4.484295378	4.643155318	4.101326045	4.127072916	4.351271653	4.380788342	4.14424422	4.353895492	4.194090304	4.305856519	4.245866724	4.040592761	4.570818987	4.62785576	4.431849101	4.586136348	4.446081199	4.301660938	3.923391335	4.271342995	4.423573291	4.587418138	4.170117976	4.468548523	4.503531248	4.381739417	4.326455394	4.470403848	4.344235214	4.141932499	4.257674802	4.511958132	4.084455224	4.031856152	4.637826906	4.275478332	4.43418192	4.526503455	4.268179272	4.318364802	4.308437288	4.426720973	4.623934797	4.346621361	4.268121756	4.280747466	4.69574173	4.3700352	4.181502731	4.557527886	4.209768007	4.180687626	4.199458399	4.890517736	4.622861485	4.405156382	4.195085295	4.619560347	4.352824423	4.601985619	3.945949999	4.631015106	4.17023225	4.223275026	4.62956488	4.834159251	4.35031656	4.529758367	4.78124723	4.639058245	5.229402349	4.497989891	4.419110774	4.305716213	4.057833853	4.252920508	4.648325263	4.667371532	4.572165234	4.071090688	4.731201764	4.961390875	4.524943152	4.327350087	4.481196266	4.341893765	4.588261689	4.321770124	4.395138059	4.082017183	4.882619869	4.581508888	4.201957402	4.305869926	4.157323655	4.342689116	4.412465439	4.342145722	4.241601737	4.272858673	4.550879203	4.418736326	4.72833252	4.704840337	4.483361327
+Benzoic acid isomer	3.86724466	4.830235949	3.371990466	3.724524736	4.593359452	4.475129634	4.404544358	3.80062009	4.033450942	4.023628658	3.560339441	3.646274254	3.793879755	3.960548607	3.882868265	3.8635655	3.982092479	4.436322357	4.60386265	4.229187283	4.557374199	3.934060154	4.363889045	4.668904859	4.04891203	4.690739606	4.247815988	4.668330869	4.328234534	4.269418328	4.126810437	3.953518079	4.172779268	4.412426553	4.402854078	4.613616504	4.641340405	4.796236726	4.471869267	3.941671015	3.84752572	3.208036698	4.184019866	4.452500648	4.372227003	4.169460637	4.150183071	4.549424457	4.032104265	4.214544995	4.569496073	3.688317021	3.10834869	4.352049489	3.311666784	4.141733121	3.918299997	3.780964142	4.320744376	3.982892553	4.64091688	4.373228446	4.261552223	4.097791803	3.670795474	4.396242491	3.813919078	4.020934002	4.385199217	3.905886402	5.086390448	3.724151855	4.489522484	4.200350954	2.669142529	4.301504613	4.208046126	5.141530156	4.488399492	4.254552479	4.316057597	4.643682878	3.745287505	4.451565957	3.548559987	4.227813502	4.315464425	4.496455658	4.368432829	3.535231191	4.032376879	4.124530226	3.62282921	3.860836217	3.434918057	4.17323652	4.126421038	4.301570983	4.473973934	4.176522406	4.402001114	4.103008308	3.696582161	4.161921504	4.214459269	4.476052273	4.661613675	3.953317719	4.264990228	4.626789052	4.473180378	4.440875392	4.337777773	4.24962481	4.190775428	3.503913429	4.806539772	3.897503877	4.452618883	3.660979183	5.055403905	3.629918612	3.943102669	4.136504923	3.652830768	4.060649065	4.363713269	4.68421532	4.192297426	2.449092304	3.927857274	3.916519596	4.758298107	4.419456818	4.441205202	4.342806485	4.218735428	3.368612825	4.261675296	4.210204621	4.361808051	3.258098474	4.313564459	4.447919526	3.777895684	4.738342435	5.045063367	4.252196229	5.168784964	4.197642957	3.449174298	4.043354508	3.500282664	4.491693476	3.833926081	4.244741652	3.387502428	3.990363047	3.783901796	4.957046302	4.920768214	4.230361223	3.839495619	3.466690619	3.317370441	4.045105026	3.684199563	4.930841987	3.64351065	4.297384713	3.412949662	4.785542698	3.871249626	4.058759109	3.869914287	3.713925336	3.618887388	4.726480066	4.417195207	4.943446055	4.531173371	4.776084194	4.631228479
+Chenodeoxycholic acid isomer	3.507941373	3.925771282	4.765679443	4.058410296	4.379708577	4.120224127	3.713847835	4.360354173	4.70760252	4.371437718	4.27336953	2.635281076	4.415442258	3.746504059	3.802174877	2.543100077	2.050700108	1.969647326	2.99768978	4.977562388	4.212606734	3.592982452	4.016928271	4.625848014	4.322543156	5.047045003	4.280442043	2.08903272	4.259786714	4.520288061	3.698278591	2.673198735	4.633860086	3.361460273	4.176894861	4.599913917	4.999576149	2.260693586	4.516827233	4.256867249	4.629254177	3.626356199	4.165334488	3.933252123	4.401083492	4.583573701	2.709789331	1.868952991	4.949901481	3.822191682	4.324816063	4.022703291	3.439310479	4.634524877	4.216094988	4.231859147	4.66647178	4.400668609	4.513140044	4.31195068	4.779355657	3.459720144	4.237240773	3.643603003	4.759696528	4.941188179	4.433579349	4.351944897	4.315998037	4.326456911	4.308246047	4.637071202	4.69218283	4.152005115	4.614292535	4.285853895	4.825621342	3.711659733	4.299844425	4.855587231	4.547221837	3.372626063	4.412995466	3.548617223	2.927091707	3.505983327	4.364590849	4.370660733	3.163967297	4.869475254	4.022382898	4.020379844	2.078041361	4.181789065	4.469936972	4.859991764	4.217793675	3.898650489	2.263610617	4.409587896	4.578269647	4.633729693	4.1883254	1.87319865	4.598833968	3.929685241	4.348302926	4.605760213	4.484275799	2.296821172	4.638026402	3.109039778	3.651418988	3.391045109	4.527867005	4.386992653	2.730485859	4.470469116	3.054544728	4.254628892	2.385672231	4.13386674	2.294196072	4.865618394	4.931505145	3.891391195	4.235427371	5.321327365	4.692607582	3.929578822	3.747802977	2.189379061	4.798063828	3.611876977	4.38822091	3.470181968	4.288691587	4.435782236	4.61284713	4.631626184	4.341863664	4.014778868	3.793060081	2.497074223	4.072061495	4.044848126	3.974251727	1.925228474	5.146688842	3.522145223	3.49403144	4.399741293	4.070313424	4.201690374	4.409887745	4.306922201	3.714865732	2.254297159	3.944242262	2.946780196	4.471536176	4.182635817	3.974935826	4.461502819	4.116024184	4.53762716	3.897607316	4.082289295	2.42103671	3.771373669	4.008274394	4.137858878	2.673488569	3.497436046	4.874294085	4.095410577	3.108550628	4.939562014	3.331501086	4.355573003	2.845169295	4.57217538	4.226315292
+Cinnamoylglycine	3.981493072	3.38145318	3.773392727	4.213982094	2.636678103	4.071693675	4.468352167	4.021831096	4.335168276	3.84517088	4.169279126	4.142754737	4.185027854	4.138618689	4.402825257	4.186151459	4.411143508	5.036492317	4.79363079	4.24198403	4.19201687	4.657107109	4.224470598	2.765067579	4.185186251	3.919484074	3.829968254	3.139920497	4.463297228	4.203553625	4.358672239	4.358932389	4.050169088	4.088081038	4.340176117	3.848532646	4.243706092	4.502075283	4.82751082	3.864127489	4.13962031	4.386215348	4.125163204	4.217052345	3.557211325	4.576291837	4.157731234	2.862549424	4.411196276	4.286959515	4.613576375	4.339227979	4.047718752	4.562922143	4.442263047	4.341079923	3.982857994	3.95864023	4.236168705	4.152828278	4.412463732	4.554884423	4.179345569	4.681306358	4.377676348	4.581915279	4.247910547	4.49246686	4.725415319	4.436272183	4.572363255	4.352343799	4.654007275	4.372625847	4.272813843	4.349168566	4.105642463	4.494268106	4.324235934	4.011180314	3.87059632	4.45573114	4.148122207	4.446481852	4.012837449	4.22899166	4.293131461	4.759998226	4.829804313	3.499708508	3.82189672	4.289494729	4.371023423	4.417145135	4.22884605	4.467948532	4.357859381	4.700377286	4.661754126	4.644376205	4.691236629	4.498077924	3.867461756	4.558512415	4.51886409	4.619495032	4.75800958	4.434091071	4.571050785	4.318337104	3.947094154	3.790356278	4.457757157	4.680595743	4.337914689	4.071425405	4.205047438	4.323923309	4.639034907	4.086533827	2.796163078	4.278473939	4.290473545	4.035656923	4.191229494	4.290289633	4.105652555	2.480299912	4.024928907	1.909413041	4.546822246	4.179494901	5.052545963	4.104876995	4.672142103	4.203594057	4.712279263	4.289812165	4.65659158	4.084470544	4.30619547	4.697303691	4.234114557	3.550354929	4.513428133	3.592831102	4.346351218	4.229610174	4.738759379	4.549610311	4.084909049	4.380632237	3.499457598	4.603229288	4.592609183	4.456325277	4.271144143	3.979528235	4.275387059	2.877957352	4.500019419	4.365478971	4.180982159	4.038244505	3.817049857	4.085993875	3.966608401	3.51202226	4.357201323	4.62605352	4.093691984	2.448281586	4.485115802	4.284985775	3.924255083	4.016974099	4.137850385	4.336442386	4.017521614	3.574428929	4.718589197	4.607571666	2.800889703
+Citric acid	4.077504851	4.418116654	4.179829664	4.21891601	4.294478657	4.386380244	4.342538906	4.504382392	4.364181148	4.3856178	4.336328879	4.214319448	4.24458253	4.379453801	4.38638277	4.229816961	4.206949058	4.007234362	4.403198012	4.355490907	4.262640972	4.401817172	4.160245819	4.238622591	4.356172032	4.278483031	4.12214848	4.249421294	4.284359674	4.428659514	4.305277236	4.582959827	4.426733677	3.989141659	4.153612183	4.326324	4.146511647	3.978088144	4.395500705	4.214737065	4.235471966	4.241519986	4.129240014	4.30572703	4.091757132	4.33469633	4.390361887	4.273269122	4.342692235	4.435575373	4.391680949	4.441500893	3.987215326	4.504239497	4.358940611	4.18108943	4.216449036	4.29453336	4.590707359	4.285538777	4.58748265	4.240657966	4.471357432	4.092048223	4.44978379	4.256149942	4.325522673	4.426666232	4.398155956	4.216700449	4.312543612	4.352312693	4.522150899	4.632509263	4.497808243	4.264470612	4.101238515	4.803635835	4.445090222	4.507573742	4.203389879	4.244376899	4.329599669	4.54621657	4.194664384	4.229358811	4.198673485	4.478897492	4.41969875	4.162589668	4.504561406	4.535043525	4.468853839	4.297846154	4.480632033	4.386634218	4.375390641	4.298979556	4.16589978	4.606823971	4.458084438	4.433566005	4.610187829	4.449839371	4.295141259	4.268788468	4.382832467	4.367319096	4.402874569	4.495818283	4.16737518	4.134919705	4.416967256	4.449627471	4.410254586	4.250476699	4.397093385	4.190519451	4.149563828	4.390926383	4.567602117	4.110992218	4.568871005	4.326483664	4.448367131	4.342656856	4.220538881	4.49454957	4.396657436	4.390698413	4.231093988	4.658871242	4.559750522	4.273189673	4.289997294	4.50213807	4.327969509	4.531107448	4.57057127	4.487136846	4.551011936	4.398514341	4.310492397	4.775140976	4.500933506	4.464731142	4.79126336	4.277375223	4.766941203	4.434689116	4.355348465	4.069434997	4.477047291	4.416940492	4.47885937	4.540242678	4.470577255	4.354146772	4.25825461	4.657387746	4.524995904	4.425918684	4.423807591	4.220249441	4.2343667	4.146649834	4.339864635	4.240285139	4.239470935	4.498277137	4.301630414	4.211137484	4.139805927	4.205307114	4.410704386	4.117727412	4.25231278	4.317697631	4.270759172	4.333403329	4.516882782	4.61094387	4.403323075
+Dehydroepiandrosterone 3-glucuronide	4.276798769	3.781078879	4.039522782	3.960037071	4.178258436	4.018968215	3.934194965	4.623505669	4.199948542	3.692954799	3.964720652	4.493531089	4.103096244	4.141067604	4.534587558	4.305692531	4.356197071	4.54901558	4.114247605	3.961314589	3.824267353	4.386985949	3.767656908	4.145823475	2.352751589	4.275257903	4.376408765	4.466288075	4.444300977	4.082227213	3.426317904	3.263286164	4.223090427	3.266308551	4.551056899	4.41694955	4.578512888	3.913795947	3.896087732	2.701147755	4.060341488	2.562186854	4.121758141	3.931054721	4.063997943	4.536004278	4.142323258	4.112047355	4.097004432	4.02244341	4.289882331	4.404824156	3.766264911	3.890008034	4.620480792	4.041278847	4.198860395	4.269503668	4.183370516	4.45957499	4.312772594	4.537418847	4.111873681	4.289976565	4.607317026	4.396042779	4.486929944	4.261456436	2.912939871	4.824696635	5.056527217	4.660268222	4.716478598	4.589009119	4.335007771	4.049710962	4.533068101	4.238152845	4.436220149	4.723204056	3.642979904	4.223197507	4.598402197	4.52839758	4.287724036	4.159411925	3.422501791	4.043958831	4.596367832	4.682379446	4.473615541	4.337666023	3.368514241	4.05741348	4.258473989	3.947929597	4.206227507	4.377585064	4.828426575	4.559011324	4.763211003	4.127554133	4.137573465	4.240936269	4.125518335	4.733855584	4.115354602	4.469567954	4.227271411	4.384356153	4.201614654	4.424910841	4.045683947	4.468709325	4.510480592	4.122238751	2.837334248	4.526852821	4.443386714	4.753242371	4.456891562	4.279848041	3.910235797	4.684401392	4.440231203	4.55350565	4.071463397	2.645389586	4.603618575	3.846342744	4.459314348	4.275986398	4.350106002	4.527922049	4.467808628	3.675637641	4.589111468	4.85519866	3.913570732	3.987763603	3.942768956	4.478996691	3.154717349	3.842394056	3.649086253	4.12888335	4.709174391	4.316752449	3.887648927	4.177376306	4.009898563	4.027277889	4.41227298	3.658139212	4.245525669	4.10177903	3.423780008	4.025636917	3.482065651	3.995979529	4.090641913	4.433671682	4.475847301	4.648027547	4.159744586	4.028173259	4.558608579	4.66834237	4.49949061	5.2370236	4.459156173	4.216167577	4.282642946	4.273579314	4.395864412	3.982069449	4.216899501	4.962730767	3.892943398	4.475482245	3.757587359	4.061018872	4.241429028
+Dehydroepiandrosterone sulfate	4.462774103	3.806104468	3.193502082	4.165680276	4.36325294	3.986996779	3.040706678	4.237767949	3.395426635	2.80571715	2.973556839	3.77167612	3.367209969	4.849470567	4.684479794	4.368515859	4.544111563	2.628914977	3.755359012	2.511892665	3.716167025	2.929191267	1.209995376	4.650028868	1.745754697	3.06543409	4.569901235	4.786453478	4.144206201	3.103368686	2.52474703	0.747665007	4.166963983	2.084833401	3.530892585	0.791734296	3.643083892	3.479545161	2.552174632	0.346039693	4.945757816	1.133210407	1.952747771	2.330401027	3.243393384	4.190152769	3.692192126	2.465526561	1.256372699	4.087392457	2.560943591	5.47507585	2.807051086	3.628604744	3.7964178	4.920367673	3.475439631	4.357577873	4.868821768	4.505226713	0.464877101	4.112521991	4.775341177	2.979097854	3.072331483	3.896636924	3.863157016	2.022925428	2.251287169	4.927737534	3.690753284	4.965086285	4.098471547	4.708469101	4.503314855	2.684088184	4.545998626	3.65545313	4.437748359	4.394655802	3.010988388	4.008899078	5.061204893	4.13886103	2.45401195	1.953983917	0.205296111	3.988508878	3.813906086	3.707777488	4.477249749	4.648108725	3.046462587	3.690242651	4.519137849	5.1733046	0.195216736	5.019899417	3.446353932	3.510694699	4.758013647	3.154688663	4.152636032	3.399446589	2.541226364	4.92704426	3.744509154	2.332051425	4.561346499	3.57022554	4.720462895	4.715345792	2.291911696	4.097627684	4.532155882	5.261171351	2.098449001	3.664599928	4.43512973	4.780002575	4.891994981	4.805086124	2.629334533	4.530957138	5.327150648	5.248427446	2.382705331	0.057546539	3.49387728	2.316846724	4.599308269	3.672655713	3.130079744	2.377536285	4.285937724	3.787358796	3.171858257	5.045323833	1.340592909	3.751056574	2.460418932	3.078672472	3.918548763	1.893434581	2.819125659	3.740268046	4.730973595	3.719944661	3.311735829	3.076664299	4.021877549	2.465209616	4.785891472	2.665612199	3.02438261	4.853185391	3.283182185	3.280061113	2.014361398	2.579407251	4.49755281	4.675171878	3.016821513	5.249820573	5.066117161	4.790910444	3.373832383	2.868966011	3.719006536	4.409156516	5.319092951	4.884747212	4.088902671	3.844311318	5.100470554	2.821026404	3.513738633	4.194823456	1.741775181	3.071345918	2.167536565	2.583908025	5.001021835
+Deoxyhexose	3.760568554	3.809186227	4.226145461	3.997356997	4.084736387	4.296965209	3.849157381	4.127491988	4.613837607	3.417551827	3.560839941	3.786335624	3.807161832	3.447998581	4.160597935	3.856635697	4.332878095	4.66252168	4.216584698	4.380411419	4.291223004	4.238279137	4.81272652	3.666481167	4.732201236	4.703935912	4.430350757	3.99189936	4.04915368	4.504551033	4.731582287	3.771718494	4.227191288	2.811917615	4.240014592	3.918430457	4.543848436	2.705095721	4.553469946	4.293614273	3.956723771	3.034497894	4.30681946	3.978471133	4.054244916	4.426937759	4.111246294	4.362523867	4.254576603	4.001677866	4.509975075	4.258775465	4.394193453	4.238967392	4.109243502	4.584278613	4.692692991	4.299318717	4.185801008	4.271784759	4.239609366	4.111442083	4.180050098	4.348285204	4.185535603	4.317112125	4.637157246	4.401406269	4.816315249	4.385098524	4.483539194	4.560590374	4.303483935	4.381171873	4.632834934	4.544035911	4.421060336	4.802983751	4.625538306	4.174496985	4.352943162	4.456902753	4.300962505	4.303691571	3.607576534	4.329142002	4.294692643	4.412638325	4.411008838	4.626010898	3.349336208	3.440375157	3.807978058	4.412379809	4.125696009	4.291631359	4.162927259	4.570754258	4.586271583	4.400470215	4.41110147	4.420855334	3.603408955	4.215333602	4.072682122	4.766518096	4.435857511	4.525217886	4.294454377	4.396683784	4.593248135	4.614804934	4.492702568	4.067914786	4.576610098	4.152063026	4.328666397	4.241052345	4.303866199	3.996685258	4.320849142	4.295031702	3.78814012	4.36435315	4.56429552	3.483083903	4.726027769	4.791514429	4.386124626	5.109249774	4.415854105	4.79379773	4.969251572	3.98918257	4.328383776	4.438974955	4.593483943	4.220451372	4.59292316	4.475351987	3.768811919	4.193401864	4.884088421	4.136397083	4.65724137	4.562357317	4.685611444	4.542884259	5.04125391	4.433384581	4.135259054	3.81497526	3.890972055	4.849193602	4.559505243	4.518003633	4.504955641	4.192956485	3.842609046	4.896459721	4.251055747	3.710024137	4.272208612	4.274836079	4.302148815	4.22096369	4.141296459	4.568607834	4.518316365	4.313603516	3.945305511	4.469963909	3.70663822	4.238006944	4.195157787	4.087620975	4.056777141	4.634997888	4.271058587	4.402391067	4.168505033	3.538183103	4.599999019
+Dimethylguanosine	4.052598091	4.269906676	4.197531974	4.350022732	4.408428725	4.310143565	4.315772202	4.497621425	4.248062177	4.385290686	4.31060815	4.439865506	4.117313141	4.238034116	4.349461783	4.267852304	4.523557723	4.177409002	4.443593705	4.249982427	4.264437279	4.315286246	4.263334536	4.368490467	4.158555509	4.053279803	4.335105522	4.416714625	4.524236962	4.447563007	3.892995373	4.306731769	4.348326754	3.870416412	4.323312776	4.132845502	4.220468862	4.120617112	4.113696024	3.995702319	4.411970414	4.103047742	4.153782928	4.142907138	4.210409088	4.323331744	4.420929126	4.301298717	4.409565295	4.38043486	4.147382346	4.544228438	4.318337512	4.445982334	4.343192459	4.289728938	4.342153391	4.251355065	4.4803938	4.321025999	4.495658489	4.342892479	4.359914926	4.509807301	4.618175277	4.525792351	4.347023552	4.407776621	4.165750492	4.472909617	4.503917805	4.224508207	4.450533444	4.688727091	4.368343997	4.077805299	4.268858755	4.339474419	4.461990079	4.507822879	4.156882681	4.288235055	4.404183377	4.473328106	4.499344729	4.190944073	4.350903492	4.349052698	4.420649696	4.388287448	4.490991976	4.41048368	4.328792027	4.149446407	4.489456219	4.489672244	4.472116071	4.452227831	4.691774533	4.528826723	4.204184628	4.374788165	4.490225441	4.436155858	4.357635183	4.376995788	4.501521918	4.3427077	4.266639333	4.423609822	3.928622121	4.236910743	4.265015662	4.382973877	4.200708016	4.145651715	4.266810415	4.246853829	4.34511265	4.438016744	4.767733324	4.29671889	4.48632068	4.341425388	4.597428982	4.442621963	4.105507983	4.140298855	4.361849439	4.282905367	4.465095606	4.381214155	4.260714789	4.618260841	4.560164845	4.299429652	4.30788004	4.252873069	4.077630542	4.192799426	4.503213288	4.257484628	4.168284546	4.486169578	3.980735647	4.181693719	4.487989479	4.068118023	4.251887455	4.294833602	4.304977814	4.425565166	4.387552882	3.975011807	4.39090676	4.444197383	4.139105746	4.221659862	4.37468351	4.392707281	4.738718881	4.507497005	4.437873767	4.383635659	4.348774175	4.257027772	4.358071689	4.484260226	4.596796355	4.466143315	4.469527013	4.051247802	4.408126087	4.313469692	4.455645709	4.408337932	4.442947164	4.517358742	4.481542797	4.237602377	4.543725868	4.547476016	4.412187226
+FMNH2	3.565083008	4.208395129	4.034408777	4.233036501	4.597363712	4.19974499	3.970691407	4.554182224	3.873713186	3.734016786	3.958395779	4.336754873	3.732100313	4.252491589	4.506793318	4.101970496	4.340524455	3.913764145	4.400011601	2.592784091	3.866454478	4.339455353	3.951149386	4.269054968	3.396649215	2.536137908	4.268475381	4.383205167	4.640872044	4.526935297	3.847653437	3.8707237	4.429443753	2.479225461	4.441108271	4.418227033	4.19061762	2.968350983	3.631480073	2.927251401	4.465081322	4.005022162	3.727870408	4.232394961	4.161865497	4.480744315	4.296695206	4.244514342	4.073333018	4.236326175	4.17107333	4.798755543	2.764623987	4.633891158	4.248045477	2.734752171	4.096033932	4.096888095	4.614751154	4.466184229	2.998210284	4.43540726	4.271288795	4.445165955	4.474167064	4.702870404	4.422856676	4.528445732	3.028079815	4.566069801	3.92724642	3.790738407	4.518227897	4.715110648	3.899335873	4.171738237	4.082420215	3.885569944	4.428287521	4.526961694	3.615976946	4.477902713	4.387443716	4.529906944	4.32881877	2.6098687	4.352588521	4.070361752	4.282696156	4.16274804	3.981768396	3.773867985	4.243990753	2.618928452	4.607593133	4.821916592	4.516175475	4.547547496	4.536692842	4.29938213	3.740287569	4.580086966	3.293707814	4.550790012	4.240547001	4.398862883	4.456629878	4.296152996	4.360058458	4.338842809	3.981786801	4.108237518	4.513641957	4.487776783	4.00457189	4.448333881	3.390934494	4.378852533	4.276945574	4.252699458	4.69485089	4.524718011	3.867898367	4.304310168	4.712737057	4.359022191	4.18511935	4.156708485	4.524617808	2.933984202	4.566067474	4.008171097	3.160981709	4.681638156	4.542660818	4.370196964	4.757255946	4.752066823	2.697363186	4.064090106	3.919573286	4.369840441	3.043694503	3.222456334	3.301555156	4.225423708	4.3129138	3.422755742	3.174700911	4.165784489	4.369309296	4.570857596	4.45759381	3.548831629	3.666590862	4.230115004	2.932419277	3.983732741	4.158114109	3.911488775	4.35561988	3.155183627	4.477923661	4.599414643	4.486222695	4.242439208	4.396911723	4.687778973	4.642563981	4.419447014	4.510127003	3.782346568	4.432969278	4.386810204	4.40141419	4.252857393	4.709510445	4.666792332	4.700792166	4.427825877	4.476774363	4.532662808	4.535470512
+Fumaric acid	3.567560782	3.840096674	4.384063693	3.416630038	4.091963642	4.012107192	3.671532307	3.840724307	4.881027453	4.009271949	3.83179901	3.802339511	3.844749988	3.722821152	3.948375326	4.03025341	4.001416754	4.680681503	3.98267978	4.378819798	4.242766105	4.244078263	4.68821659	3.771889587	4.797782976	4.904606977	4.143319579	3.722666007	3.767446777	3.908773927	5.024939027	3.983507301	4.073936288	3.697942238	3.97825002	3.812893158	4.525422476	3.822121327	4.736023443	4.15440702	3.860333481	3.662480191	3.736597845	4.069205605	3.801466619	4.290407375	4.045010884	4.096662862	3.978596862	3.558277588	4.213042242	3.998573131	4.411598194	4.163943213	3.912899608	4.510803499	5.107341943	3.876044905	4.199766504	3.762082548	4.485876962	3.944954794	4.112209759	3.776608609	3.841772354	4.183303934	4.252617734	4.065853899	5.140258281	3.938473959	4.511974928	4.811590656	4.198253839	4.208241735	4.606903937	4.548983254	4.569392809	5.020436127	4.112396559	4.073816653	4.622626686	4.183176556	4.161016879	3.975057034	3.947501889	4.091334494	3.846246067	4.689107582	4.408307776	4.436301373	4.058452436	3.754350401	3.864976008	4.105540287	4.032899586	3.992520493	3.876083173	4.830667323	4.178699596	4.806959236	4.142349942	3.900269796	3.829991891	4.069802645	3.990968431	4.345192778	4.595581854	4.266618517	4.022117896	4.2077283	4.873141791	4.790806951	4.143331351	4.094063623	4.511287966	3.988210369	4.196524176	3.935910174	4.095708386	4.193018366	4.10955338	3.853243642	4.133924963	3.975114206	4.085273535	3.91948594	5.075094791	4.617504151	4.101968871	5.241395328	4.089361868	4.640535889	5.21518482	4.173129367	4.351925828	3.87254539	4.146135801	4.205913808	5.011946149	4.609900403	4.102699737	3.991920093	5.245301831	4.134617829	5.075064684	4.528611131	4.848768098	4.710690867	5.382441854	4.432107411	4.176137807	4.038783659	4.072610148	5.054446544	4.476023621	4.662139994	5.014253699	4.409877664	4.1779154	5.462612524	4.178397702	4.034830849	4.046387035	4.020659596	3.873157913	3.610232993	3.93682221	4.212162178	4.032269381	4.134989667	3.741292877	4.086220984	3.641054179	4.078297846	3.979560896	3.951426663	4.0507192	4.356254053	4.108875888	4.459749533	4.305009784	4.154146083	4.471819148
+Gentisic acid	4.300974169	4.584677426	4.764176038	4.06266317	4.431808402	4.238883353	3.866571129	4.217908822	4.388629571	4.663981312	4.266877372	4.291444878	0.925459206	4.584132488	4.356579628	4.152886084	3.777807654	4.462717416	4.187362508	4.379184867	3.994990552	4.489944186	4.177670591	3.197646075	4.143611401	3.998708926	3.488895287	4.49213756	4.291209398	4.310998967	3.958936408	4.037913033	4.701580941	4.380518732	4.355886643	3.570932345	4.595141442	4.186372302	4.673993801	3.240354603	4.22317143	4.34362375	4.06939992	4.537082183	4.039645221	4.34576338	4.055249872	4.140239099	4.601503269	4.373333044	4.336395925	4.395472016	4.083270269	4.881782054	4.617221475	4.310419799	3.693682469	3.971810821	4.528144875	4.654841123	3.768661192	4.786458501	4.521853109	5.025644074	3.982728888	4.848774131	4.419929142	4.195207149	3.71952507	4.694076213	4.252431764	4.098580155	4.457247277	4.271601463	4.129519744	4.02609141	4.734731284	4.686301384	4.478153894	4.398400702	4.324726125	4.104525334	4.22576513	3.419782328	3.78288979	4.23034049	4.199261975	4.225005783	4.698532517	3.428063992	4.188785882	4.35534811	4.201475341	4.529711902	4.681479154	3.263892525	3.886368369	4.11201537	4.178380299	4.436971903	4.02957784	4.773213652	1.366079912	4.477947005	4.030246108	4.148919747	4.162430993	4.511599374	4.916967387	4.294664201	3.992813001	4.053692075	4.928164052	3.862644014	4.162641544	4.662465559	3.779869486	3.886963784	4.183640336	4.350930643	4.240007248	4.011548539	4.574527801	4.415473142	0.878222932	4.305325216	4.526488439	4.260930169	4.342992414	4.46895081	4.893847683	4.419042911	4.277484652	4.3533748	4.595113826	4.43884883	4.237103947	4.714395742	4.393736504	4.536663736	4.055413049	4.274321753	3.943228905	3.738522556	4.025149465	4.179311502	3.926101948	3.936766844	4.675558878	4.356676059	3.842253879	3.964004114	3.86112861	4.058941978	3.860813279	4.142543209	4.165567663	3.698324423	3.98721059	4.297250947	4.079649787	4.138448054	4.547512441	4.036246312	4.349987054	4.236659067	4.280257663	4.266744636	4.379716616	4.532161215	4.077253524	3.841269212	4.696532349	4.528242826	4.410324016	4.402729127	4.101888156	4.488183103	4.018575723	4.366776262	4.513499356	4.807457299	3.686177008
+Glu-Val	3.70666622	4.310927172	4.289508698	4.376817954	4.72188894	4.392127881	4.049237595	4.639082002	3.821355703	4.266130415	4.284175627	4.378978069	3.906109263	4.152752192	4.350452304	4.362779118	4.416866844	4.527326869	4.135738598	4.238758535	4.059163904	4.270617853	4.013038556	4.101742789	3.924571246	4.220714116	4.744405675	4.115053019	4.417116589	4.381296648	4.039283935	3.820099447	4.405153911	4.044221147	4.017472529	4.608555228	4.447626989	3.74522803	4.315010353	3.920601108	4.564197092	4.019064285	4.090617721	4.529227654	3.985450945	3.837148292	4.054284957	4.515650688	4.295487951	3.897571748	4.568120016	4.202248138	4.493703478	4.002694787	4.397870233	4.276456292	4.464801323	4.48006596	4.284473803	4.452749729	4.583315737	4.176740017	4.436546934	4.043574325	4.48191981	4.518593587	4.582609617	4.550368273	4.194412184	4.430053168	4.332653306	4.516097638	4.122816826	4.418055309	4.311167887	4.527135021	4.193220117	4.325525823	4.431114072	4.412475696	3.961759124	4.472920562	4.491854826	4.353161204	4.230446609	4.461841701	4.240114051	4.261996417	4.229056336	4.509750988	4.594264015	4.265426127	4.158068857	4.367438388	4.479172751	4.624056505	4.2117965	4.062587596	4.479710338	4.327326786	4.204462767	4.438829314	4.363576514	4.287107355	4.494813529	4.32899983	4.615795946	4.378240925	4.464453227	4.317035795	4.20294491	4.275224415	4.379870567	4.350606526	4.384260999	4.290580334	4.087801267	4.383898237	4.268091741	4.44075611	4.358408187	4.295002064	4.315325088	4.458625434	3.958149971	4.63928543	4.264634104	4.527305062	4.323019435	3.869954663	4.216087189	4.561983858	4.258991725	4.630221462	4.283141961	4.360775599	4.30971222	4.117800265	4.327466748	4.554773463	4.363406949	4.062461163	4.427888115	4.487732816	4.259478468	4.351510889	4.559948566	4.207323508	4.396105927	4.269430146	4.537192424	4.575133862	4.53503675	4.208887536	4.060288407	4.242601782	4.216701385	4.423571944	4.045791977	4.149163676	4.435973623	4.243145897	4.487064413	4.557092107	4.444706032	4.492528407	4.446077652	4.609683839	4.418081995	4.203722142	4.372006572	4.403779348	4.40372037	4.10756845	4.560273507	4.467803675	4.46799011	4.300581145	4.497071019	4.029266802	4.094641593	4.384376434	4.555933527
+Gluconic acid and/or isomers	4.288424392	4.586464143	4.096406768	4.743170328	4.614798261	4.334139437	4.334812906	4.311405036	4.302074672	4.417309999	4.492846018	4.287708199	4.069351094	4.338178918	4.244554179	4.155565546	4.455517406	4.305656617	4.286882088	4.501016356	4.633382629	4.237331943	4.333312107	4.541545839	4.363970996	4.250851577	4.229871214	4.124341226	4.302626561	4.223284005	4.27663771	4.66965947	4.437051103	3.990947766	4.410325378	4.406677391	4.289133131	4.891101012	4.59474552	4.024250536	4.30814475	4.335607668	4.465820267	4.238130867	4.152474787	4.477980082	4.775393527	4.331275942	4.315858666	4.86116818	4.306486229	4.463550618	4.255787862	4.565648228	4.098849778	4.225365836	4.464309223	3.951214582	4.294821998	4.204050582	4.520976448	4.192166713	4.251692465	4.571597715	4.395211919	4.502530481	4.382810711	4.396060235	4.297746803	4.172879836	4.648445547	4.435480638	4.334860488	4.637108479	4.419658139	4.038422025	4.319330704	4.685101468	4.208779342	4.502420339	4.093845636	4.127934308	4.16859421	4.535808364	4.673648155	4.419672503	4.140732801	4.196191326	4.333772597	4.291233588	4.79131544	4.498230116	4.181557915	4.215922508	4.339138858	4.57319021	4.529636955	4.612799033	4.919131291	4.9284841	4.471982281	4.440686778	4.615649344	4.287490778	4.262995325	4.201766817	4.54356148	4.292915998	4.369026835	4.312853392	3.857356142	4.098567751	4.645152114	4.501253275	4.126585605	4.119398536	4.511175985	4.006067211	4.728682092	4.19126913	4.784383669	4.218583032	4.547149993	4.409090468	4.51924787	4.12824995	4.338278599	4.230104604	4.403666108	4.136804607	4.492035639	4.543837928	4.421245944	4.644026482	4.823819105	4.457334337	4.693968815	4.540632038	4.515255439	4.454671313	4.490168666	4.268034809	4.538180913	4.562580442	4.488559141	4.456053604	4.957910441	4.0825066	4.871432432	4.450047507	4.351347092	4.611879918	4.301500998	4.042500906	4.746972737	4.307252959	4.202920681	4.146884036	4.55515979	4.707612866	4.960789453	4.41567857	4.30492075	4.287666609	4.258084569	4.097221445	4.200243655	4.569986114	4.752594107	4.230731381	4.115842036	4.035500892	4.018950475	4.149248577	4.255083634	4.193371109	4.197902024	4.609683981	4.444646774	4.222413604	4.686411136	4.698504562	4.655849225
+Glucuronic acid and/or isomers	4.271366191	4.701159301	4.123024802	4.593438405	4.461186024	4.461209004	4.403805891	4.311554558	4.399577546	4.496805888	4.500638666	4.164579599	4.334987057	4.376192557	3.991583612	4.186607076	4.347665477	4.486804468	4.500537372	4.378087193	4.763216754	4.262786103	4.405584331	4.436115874	4.833583028	4.427332438	4.254928471	4.191148247	4.164003858	4.211414357	4.40029428	4.652006767	4.234581018	3.925505755	4.29158863	4.63972097	4.355845373	4.791065561	4.550170283	4.536819879	4.199876416	4.352640002	4.454134858	4.284097379	4.123958468	4.313868915	4.565713644	4.2227023	4.284026971	4.804028593	4.34685005	4.31365789	4.269580119	4.384673516	4.19370113	4.400954361	4.46946632	3.930447474	4.114132741	4.161409986	4.657764195	4.110944031	4.304024641	4.496537101	4.340157285	4.460184295	4.48676052	4.351511201	4.609899836	4.194347929	4.71445962	4.451351678	4.320990064	4.509829833	4.407099529	4.274713387	4.179513012	4.728828996	4.275315177	4.524858145	4.155684006	4.134553771	4.138420925	4.52706411	4.542523828	4.353587554	4.117694967	4.221735263	4.395375484	4.441417	4.757241675	4.557190558	4.336935492	4.313678423	4.165956075	4.438654172	4.317108606	4.643222381	4.823917089	4.757124104	4.526940555	4.293017068	4.634497537	4.304945987	4.128651393	4.236591095	4.62083142	4.253793055	4.260887261	4.463076034	3.947016873	4.252188133	4.601315978	4.309012716	4.218295889	4.104346454	4.651257929	4.102027888	4.576388588	4.296127887	4.925470856	4.236317019	4.473424798	4.420078908	4.581094731	4.126071767	4.465282709	4.370626161	4.4526407	4.409319087	4.353225366	4.578216176	4.780284989	4.689984852	4.724880212	4.400270774	4.637205492	4.533178539	4.637404525	4.365253024	4.289205138	4.772162488	4.718525802	4.572691117	4.615688571	4.483896448	5.031608579	4.205305746	5.033855141	4.49037167	4.140360089	4.396103662	4.110661472	4.206002781	4.684798049	4.464536729	4.339877584	4.109274715	4.508938492	4.848693614	5.033430477	4.367734941	4.334701612	4.248635497	4.240374668	4.032511335	4.236367275	4.649372693	4.771255786	4.283868821	4.06419123	4.137905682	4.170213881	4.250849781	4.19224627	4.149106184	4.20204857	4.833398932	4.340235864	4.415464831	4.563314371	4.694615119	4.555721553
+Glyceric acid	3.928441136	4.286770493	4.273123	4.606753207	4.64100415	4.429627888	4.612894346	4.610948045	4.202411791	4.221061658	3.878630073	4.428565809	4.445767061	4.515143855	4.210898193	4.166359906	4.575555081	4.580435326	4.297340458	4.197865321	4.334587751	4.17863049	4.178598739	4.100926903	4.345698323	4.084210798	4.267958737	4.1002765	4.204520988	4.199363764	4.499614778	4.386924668	4.700949574	4.279806529	4.27608955	3.6171838	4.389084605	4.936596686	4.839891844	4.257990692	4.347674977	3.954513416	4.156313677	4.302203696	3.851900697	4.32199623	4.610968647	4.072599081	4.297140004	4.337220064	4.295564024	4.14503705	4.557721906	4.297157481	4.535912267	4.513219312	4.073307459	4.309830895	4.261370736	4.169953605	4.325160686	4.125384861	4.492016277	4.182951346	4.27418143	4.455514949	4.252490733	4.135499815	4.959001676	4.208756998	4.255658201	4.510071226	4.351455709	4.353018111	4.300336458	4.286622889	4.315764156	4.70714448	4.178419881	4.58680404	4.155225378	4.221365498	4.28357326	4.220797452	4.492940184	4.283305837	4.214136554	4.40030801	3.878930795	3.917628299	4.051372805	4.693443443	4.082046293	4.443490865	4.500135979	4.344568955	4.440062967	4.704294898	4.704993631	4.709719753	4.038714981	4.490687448	4.87576752	4.094444621	4.202122109	4.076262016	4.40792521	4.193863259	4.526814771	4.432636968	4.06035193	4.242366649	4.300016563	4.513712914	4.349278523	4.251172035	4.152005968	4.093420178	4.28415043	4.472345674	4.432557868	4.210783209	4.343636549	4.280924321	4.446766508	4.358339775	4.073934813	4.554157338	4.339725371	4.310721585	4.21488806	4.900726429	4.730866086	4.366523492	4.543976549	4.46448814	4.371120421	4.512298743	4.234110766	4.641300242	4.357193334	4.314671053	4.542279793	4.831016079	4.370132937	4.361551769	4.749356447	4.228493064	4.514822819	4.646515789	4.778158946	4.370142115	4.308389396	4.458286906	4.740605349	4.274681914	4.6164659	4.456347692	4.322446637	4.255126871	5.247732175	5.144088293	4.644289353	4.324081338	4.017114805	4.166832239	4.409090138	4.105460028	4.168033923	4.255789191	4.44799317	4.128816434	4.226452017	4.031518286	4.13311698	4.044891998	4.146103434	3.781074624	4.391660363	4.034566721	4.341684644	4.515700719	4.236870172
+Glycocholic acid isomer 2	3.536032693	4.157624454	4.298946708	2.519657942	4.743202379	3.39570504	3.371440111	4.421920583	2.503637125	3.624656055	4.147178348	4.158125946	2.648425962	3.422973331	4.483293618	2.665736818	3.505113524	2.512092533	3.383278939	5.112191409	3.272766939	4.208323	2.575356958	4.115082081	3.217045903	4.702379575	4.561483821	3.471252879	4.577166533	4.186974325	2.474061884	4.112328406	3.587844246	3.826763987	4.900055495	4.585315345	3.966187289	3.56815921	4.2549843	2.710511973	4.549213369	2.246006939	4.084428672	4.464554527	3.730727402	4.15048329	3.659977118	4.593120958	4.410260041	4.042066293	4.564941294	4.248780654	5.039407221	4.396215615	4.220211336	5.106940358	4.188273973	4.753432265	4.719703688	4.549634781	4.655360686	3.886329136	4.365732779	3.918807491	4.818029932	4.939282744	4.201920401	4.089130179	2.844922931	4.433219112	4.525999827	4.725981348	4.001099757	4.623524075	4.208678699	3.940473596	4.967101792	4.200734883	4.209750137	4.908367108	3.872810389	2.577793143	4.33765289	4.404178344	2.543490516	4.141548374	3.508112087	4.12943616	3.660550284	4.220594551	3.687523719	2.767088158	2.443559356	4.510595559	4.484435491	4.633007682	4.233395418	3.393447626	3.433010365	2.605926666	4.858259157	4.643363581	3.075541631	3.834661675	4.803825432	3.236413412	3.85235151	4.605758379	4.548668362	2.761326164	4.103823816	2.186710204	3.346652109	4.262282784	4.383628735	4.154928305	3.173874266	4.465277975	3.700816243	4.12181461	4.589971494	4.310824712	2.847264644	4.372200803	4.666494075	4.479254269	4.441723528	4.306119965	4.413075493	3.674599668	4.501349894	3.974337969	4.536102309	4.374249149	4.402790156	4.102828814	4.641836485	4.931167503	2.540533851	4.016734529	3.882649308	4.611452286	2.917099233	3.018699354	3.862667826	4.569708658	4.195328578	6.025757653	4.717900745	4.109461592	4.262823299	3.959607876	4.473052464	4.108500163	4.242025512	3.949034217	4.2055663	4.035383383	4.068856044	3.819168201	3.361419303	3.006057786	4.160477165	4.629322278	3.931442908	4.583369317	2.52265633	3.864044121	2.979836788	4.045046817	4.267926146	4.048694802	3.926404985	3.843748764	4.59413546	4.698549998	2.714472817	4.412781845	5.234317683	4.536384237	4.202485253	4.682541821	4.487952687
+Glycocholic acid isomer 3	3.467331262	4.170019176	4.04584231	2.687939091	4.763984145	3.371073818	2.494700341	4.302818389	4.45399502	4.165655862	3.527396783	3.730585908	2.629218779	3.974577013	4.802508576	2.743153524	2.656180829	2.639756175	3.542011058	5.402272234	2.433761955	4.001526184	2.580462292	4.183075561	4.532942515	4.91137872	4.161312222	2.591561029	4.393354458	4.274987453	2.624819769	3.167670574	2.525878409	3.44211031	5.054551403	4.65929276	4.194470749	2.762163163	4.203149754	2.681079551	4.338768539	2.388412598	2.502714904	3.778795532	4.125938628	3.591436427	3.984097743	2.500698032	4.518881937	4.225983659	4.682757884	4.339686802	5.162326893	4.56970268	4.178683	4.353258076	4.492312217	4.49550535	4.829897118	4.121161592	4.959909396	3.67359465	4.326996595	2.466536354	4.471239798	4.762237981	4.006352223	4.059831908	2.891283149	3.855337397	4.403548201	4.596942517	3.847451042	4.599716326	4.11146372	2.995880319	4.914134649	3.623684349	4.054143915	5.154447667	4.209719859	3.197338344	4.342324125	3.64608438	2.673888777	4.184418421	3.49755383	4.102705898	2.847451728	4.069953636	3.151155642	2.897919474	3.535559038	4.476392851	4.506888278	4.640959992	3.695300023	2.634711625	2.705573898	3.892964816	4.868357281	4.741362155	3.804761636	4.090670268	4.849567967	2.684060467	3.98536555	4.767495699	4.624236904	2.739978116	4.235944884	2.323464628	2.334232998	3.679268851	4.505571868	3.799660576	3.173232091	4.392114814	3.46296181	3.474923848	4.550923638	4.610294603	2.946620374	4.148855703	4.267692032	4.509845676	4.237966062	4.153686941	4.634871583	3.476856256	4.31635168	4.048111723	4.626485841	3.582603081	4.234639337	4.001699954	4.989873042	4.858925268	2.633326774	4.320459742	4.623435508	4.78853966	3.994614008	3.813997328	3.850859237	4.628223874	2.919864842	3.365408732	4.596921597	4.022860408	4.653440735	3.325230069	4.42447248	4.328408788	4.32751312	4.30098646	4.001387705	2.465031453	4.178630302	3.025340403	3.391410045	4.116948408	4.131858156	3.741293737	4.22360699	4.418004585	2.516043568	2.581272632	2.964046324	4.151510187	4.024158064	3.343212416	2.479626288	3.055575302	4.49018465	4.406945093	2.687871809	3.945995402	5.960429978	4.445126639	4.082619463	4.560025299	4.427960683
+Heptylmalonic acid	4.299341699	4.587916986	4.245114639	4.101908743	4.270874337	4.417991574	4.389124895	4.433952209	4.023465338	3.178928661	4.334173906	4.085223134	4.12631072	3.976001645	4.317494727	4.260280913	4.353529838	4.372408327	4.387316136	4.096800815	4.348361642	4.575197828	4.279671433	4.302046194	3.968492364	4.259355149	4.488639946	4.210616387	4.553557477	4.267628155	4.258225225	4.165941408	4.138713958	4.128371814	4.386588411	4.128157269	4.204054638	4.070802904	4.189612456	3.871673193	2.810881009	3.917182417	4.225714769	4.12660887	4.122921351	4.217599113	4.038259209	4.316820062	3.92937153	4.34567719	4.200202588	4.21874852	4.383751316	4.320500946	4.384915425	4.266910187	4.243456253	4.268981923	4.154994917	4.367063825	4.579474298	4.15440187	4.282061347	4.393613461	4.094841008	4.694408792	4.482884297	4.354927869	4.145848602	4.379481338	4.43351869	4.084361267	4.382022154	4.523537809	4.330448318	4.014939866	4.280868336	4.447454727	4.520675798	4.763367	4.137858374	4.36968073	4.384717857	4.290442682	4.336049154	4.306504961	4.135101302	4.430871761	4.002378762	4.380132417	4.322680735	4.729687254	3.921150585	4.533774511	4.389253474	4.308995579	4.315712146	4.302363603	4.65561906	4.253077044	4.446069206	4.403475926	4.407114925	4.46916994	4.447080367	4.383714826	4.33772838	4.342121246	4.386683226	4.586079446	3.92659341	4.030748056	4.501346433	4.442128437	4.167966127	4.426717505	3.93526222	4.280209598	4.400839445	4.287299163	4.822050529	4.280223497	4.300257928	4.197441025	4.39458742	4.363714115	4.366069656	4.369664727	4.406489142	4.265505322	4.46858944	4.551488409	4.457948422	4.635960338	4.381154144	4.441256531	4.625869451	4.586694526	3.830120094	4.547904731	4.203003359	4.357710018	4.215141513	4.704270183	4.490997194	4.511836712	4.773444499	4.288127062	4.739196982	4.46211346	4.375795785	4.252357671	4.233088587	4.372344159	4.435643736	4.256285744	4.265061084	4.210479466	4.536633127	4.537628515	4.676421216	4.370838851	4.54567416	4.247712169	4.655694544	4.446052547	4.538551442	4.673979925	4.886256786	4.31906369	4.307278845	4.344951304	4.306520411	4.033535609	4.392998165	4.313706179	4.46248253	4.464805334	4.315697852	4.568915849	4.203649774	4.68775279	4.641594557
+Hexanoylglycine	3.700494627	4.288871652	4.154404935	4.076289465	4.575927515	3.904992197	3.877884894	4.230920953	3.912197505	4.273305742	4.04434945	2.993146422	3.84732681	3.773504324	4.685415827	4.26524319	4.055709818	3.874207291	4.721702794	4.721865525	4.074654967	5.165928117	4.217471496	4.759010737	3.440134915	4.036433773	4.111448656	3.696996627	3.828093211	3.969416085	3.371515451	3.893078862	3.924494652	3.744384645	4.299485384	3.825071824	4.292822345	3.472324466	4.060129116	4.02139235	3.602056594	4.019331842	4.452872236	4.058684176	3.704841558	4.113694448	4.243168488	4.291987266	4.093927531	4.42962114	4.231859965	4.41308139	4.127127886	4.590475637	4.164126598	4.239903169	4.263443759	4.095233506	3.948729151	3.630245817	4.390515629	4.531417942	4.127467131	4.382605722	3.641129253	4.667126208	4.499317776	4.100654988	4.331412623	3.825943385	5.050810051	4.424137617	5.023901082	4.627349096	4.425803649	3.953190556	3.800013717	3.387310875	3.98224588	4.160874031	4.025227766	4.240543744	4.413778962	4.427210559	4.499488755	4.400583094	3.654638749	4.671665856	4.149785773	4.056785881	3.854814709	3.874020972	4.126766339	4.731710777	4.264126464	4.485543686	4.086891547	4.596189218	4.379696931	4.558138326	4.535314492	4.394477612	3.946615262	4.464555803	4.203129498	4.609836496	4.584734376	4.379476498	4.115377816	4.173452852	3.860464301	3.853873629	4.106562063	4.768727148	4.219198021	4.032664636	4.162961393	4.356278414	4.86248789	4.269870265	4.621240262	4.246288764	4.130236692	4.195049429	4.628061846	4.041258601	4.430404415	4.198708588	4.415141749	3.762758065	4.677546029	4.298691096	4.523061592	3.975102972	4.418691095	3.929631039	4.257038095	4.594092916	4.579044601	4.07388784	3.942673155	4.192940523	3.838638669	3.985651255	4.281830481	4.534500588	4.518562277	4.567908445	4.100328869	4.176395675	4.336645865	4.746218793	4.271558047	4.314564898	4.132986243	4.296508856	3.896188465	4.403554337	3.776969919	4.072859857	3.943616844	3.915657387	4.110123161	4.993007277	3.939471184	3.850110737	3.984209632	3.819836878	4.120613502	4.762192373	3.85077852	3.743866422	4.082495999	4.169428674	4.247367805	3.701030497	3.782027769	4.363680085	4.333121886	4.719125891	4.829008954	4.236023979	4.450432172
+Hippuric acid	4.281181406	4.274764926	4.030600936	4.4377587	4.105510329	4.297233813	4.362889394	4.210852492	4.324765336	4.328093819	4.358286798	4.242481939	4.235294745	4.374712297	4.39645747	4.205689469	4.344658945	4.229599057	4.440386625	4.41045519	4.328135438	4.28950172	4.389438315	3.618722405	4.546502642	4.27928942	4.260910723	4.270060243	4.298188292	4.138378854	4.365884829	4.348309997	4.187430215	4.210255226	4.301518791	3.994188744	4.472814133	4.556826429	4.662422262	3.890562992	4.301730957	4.057448074	4.21002059	4.355647617	4.045400853	4.329895602	4.322173362	3.834974431	4.45184378	4.606589789	4.388172638	4.151875298	3.999333439	4.304840899	4.216879626	4.40497743	4.224938416	4.087002099	4.211363835	4.237846424	4.503335486	4.268106624	4.733404738	4.356578299	4.540218616	4.193280808	4.319896168	4.48671195	4.482043682	4.178296434	4.660852766	4.20366686	4.310835914	4.286814768	4.10728861	4.291238889	4.380042706	4.922998331	4.478193264	4.270458553	4.319780156	4.392282318	4.226292111	4.408696132	4.331386823	4.148944199	4.274367842	4.617327952	4.552965506	3.893501845	4.614562993	4.884670776	4.407130077	4.220684568	4.228891984	4.327189976	4.36006739	4.409281652	4.484422172	4.69733527	4.539179502	4.475007184	4.315367934	4.374963685	4.371871127	4.287049949	4.589736242	4.489876183	4.448628035	4.640588131	4.188972462	3.996302392	4.790488834	4.276373806	4.435834282	4.23276951	4.685424215	4.106025464	4.25233276	4.159998736	4.101688019	4.242501128	4.559037747	4.007443418	4.256428672	4.281113631	4.095520474	3.924342946	4.128061232	3.889590709	4.151648869	4.285397077	4.728645432	4.741148141	4.585295007	4.533389542	4.382599634	4.363833136	4.812642141	4.593856163	4.846698618	4.302381024	4.520806167	4.373805782	4.402355933	4.170850464	4.698599386	4.08915133	4.946422722	4.427300849	3.962706786	4.260480364	3.748521079	4.453949385	4.578057907	4.569995861	4.291736306	3.826629402	4.499493406	4.605220817	4.836919162	4.535375651	4.13720766	4.048475513	4.258218387	4.113680538	3.943688485	4.514435711	4.640780843	4.143918073	4.072874384	4.35791414	4.256345532	4.148999488	4.134123407	4.194779022	4.254028219	4.539702312	4.099636862	4.351963388	4.456370849	4.751454705	3.896687817
+Hydroxybenzyl alcohol isomer	4.238095945	3.602193865	3.948782363	3.368220034	4.324214366	4.043064848	3.778587616	4.278639704	4.578267158	3.88599815	3.910158559	4.149224738	3.83544383	3.636450775	3.920965394	4.055184269	3.967744016	3.95438243	3.840417028	4.615547066	4.075727845	4.111320633	4.011566708	3.826437949	4.242439967	4.385580069	3.647015945	3.903041839	4.416234287	4.206459426	3.981062813	4.34793272	4.136204117	4.054272057	4.26208997	2.618565082	4.154186878	3.785708712	4.46076539	3.996754115	4.468887035	3.667304739	3.672568761	3.769788931	3.57958633	4.490505476	3.817725974	3.920914438	4.990518828	3.805283938	4.265493802	4.196331358	3.884832901	4.333636998	4.14591893	4.418813752	4.155670063	3.924153826	4.814997891	4.535243211	4.231423076	3.78947273	4.723121412	3.976255353	4.333769207	4.059959077	4.289629231	3.910171146	4.156976673	4.01458566	4.269220734	4.31459281	4.114280729	4.432281478	4.64705089	4.404234273	4.603482331	4.267855985	3.977068906	3.933572706	4.214823939	3.881594303	3.653798241	4.32665794	3.750840076	4.325983718	4.912840068	4.542411988	4.613574103	4.195678046	3.945161317	3.721114131	3.966845221	3.872586236	4.219960639	4.496731561	3.898041059	4.882479632	4.42627767	4.328235308	4.294927583	4.630495646	4.25622935	4.133590699	4.162605733	4.372019817	4.287660371	4.479711336	4.174157489	4.120745738	3.82068464	4.245268805	4.070527458	4.036357352	4.638982812	4.074242087	3.818249513	3.599702831	3.971269738	3.46108935	4.036540915	4.516148364	4.612132391	4.468767731	4.303020879	4.115533454	4.650413816	4.19214737	4.218245071	4.063104951	4.393212353	4.406739821	4.371388454	3.847027409	4.659754156	4.20053985	4.297973276	4.40761158	5.525149578	4.182043465	4.322445192	4.099210001	4.268751616	4.443693583	4.184085991	4.233128083	4.619077472	4.450312072	4.49148768	4.765013638	4.18336194	4.311638131	4.034342256	4.141411593	4.197153012	4.166333722	4.374668288	3.901828407	3.642516999	4.252584517	4.457777181	3.623378123	4.245376308	3.907968699	3.73256083	3.990035382	4.13804275	4.039730651	4.070395479	4.458161978	4.007137476	3.868736136	3.870190818	4.187933308	4.223019968	3.973337482	4.373276529	4.17072504	3.988192913	4.114129541	4.236625508	4.189598627	4.550228372
+Hydroxyphenyllactic acid	3.959217417	4.7746982	3.457264319	3.805230444	4.567749234	4.413443475	4.398338756	3.899031787	4.182781481	4.052861502	3.701510177	3.727090801	3.832110389	3.945884164	4.001123201	3.93428456	4.061211166	4.452515919	4.651141269	4.221234657	4.551629486	4.014022002	4.347069881	4.607224561	4.140099182	4.623355189	4.229334657	4.610683883	4.300694283	4.257820381	4.196057652	4.033600172	4.190181129	4.363748239	4.36225888	4.529039362	4.58501606	4.721550016	4.48959368	4.031103382	3.887439925	3.421020593	4.209418663	4.399725994	4.344333961	4.233509276	4.196792095	4.46755515	4.057574804	4.237395496	4.512004238	3.728033819	3.203497905	4.328205079	3.501965065	4.175298261	3.96565232	3.880560295	4.33875911	4.003871643	4.612304589	4.336677673	4.282635551	4.047371866	3.778759797	4.369080432	3.951525215	4.112165721	4.409239866	4.004693373	4.986103581	3.88109775	4.408585254	4.225526661	3.201573806	4.27269161	4.190592708	5.077770746	4.44546873	4.287048036	4.288975789	4.541632632	3.806530397	4.403872445	3.718781541	4.298385818	4.279111453	4.435975955	4.342274794	3.669728066	4.055568739	4.270918034	3.77441146	3.899089252	3.607303096	4.20983163	4.151141669	4.290911369	4.457272827	4.208096346	4.338810266	4.145108336	3.792040108	4.198380221	4.170382368	4.466278666	4.586087143	4.012170362	4.277405452	4.562791765	4.407174915	4.395096692	4.316153913	4.261480471	4.14413833	3.634536583	4.757604108	4.003506306	4.410089439	3.781970132	4.968567493	3.797772595	4.079334447	4.09508471	3.745488717	4.053733869	4.335520026	4.609481364	4.155458247	3.339208362	3.996329249	3.983570608	4.74241778	4.360508239	4.407460709	4.266838128	4.281466815	3.462959414	4.29828428	4.223274125	4.378904878	3.402341252	4.387389769	4.499347989	3.862868802	4.648858889	4.977407635	4.258109138	5.093650954	4.190659695	3.598162996	4.093556916	3.690273805	4.444775963	4.035539612	4.211078784	3.60366961	4.031757488	3.953881579	4.932062447	4.902649063	4.325015164	3.961916218	3.655265521	3.477494018	4.067113425	3.748321748	4.847839447	3.844473841	4.281623768	3.542234664	4.720023914	3.979118095	4.135740449	3.923872798	3.877114564	3.662919671	4.687393606	4.39528041	4.843950551	4.546663495	4.766393928	4.61182424
+Hydroxysuberic acid isomer 1	4.144705403	3.914817917	4.118942163	4.016531806	4.513976916	4.522243053	4.285403698	4.342154264	3.924279126	4.366647384	4.469864155	4.976970144	4.162378033	4.049386125	4.240019565	4.334291758	4.542278478	4.389010605	4.138563572	4.438416093	4.498221059	4.303678684	4.221448876	3.988971473	4.435946462	4.241119434	4.262258144	4.79386579	4.488099749	3.945453277	4.393734888	4.397420668	4.301083657	4.380994205	4.127391755	4.204329514	4.254143488	4.44695043	4.522612738	4.381412852	4.299224006	3.990272339	4.394347075	4.040006973	4.567255087	4.435613289	4.400651854	4.212317152	4.542814939	4.375791888	4.329849213	4.359914932	4.458373621	4.543850609	4.11412778	4.447103472	4.20010677	4.538600054	4.228280646	4.325472577	4.252069179	4.220340693	4.351665407	4.3391945	4.023619504	4.489888042	4.523369458	4.20941117	4.194560521	4.249973491	4.361839662	4.005542959	4.648201559	4.56740739	4.081715484	3.848746942	4.26332104	4.124255829	4.460454156	4.827310291	3.995318425	4.229915118	4.291741862	4.610505536	4.647926358	4.868524459	4.306128222	4.257802822	4.21039602	4.58510712	4.60761948	4.639673641	4.077559092	4.409509612	4.711504573	4.776768461	4.126365396	4.93785731	4.456377159	4.556379124	4.541253146	4.192737214	4.559415523	4.296264528	4.140275927	4.299546615	4.115155954	4.381814031	4.24598474	4.379393303	4.347555355	4.085712798	4.860704482	4.45000418	4.254892161	5.085366473	4.269422264	4.103345178	4.335497007	4.616897702	4.650494624	4.36560137	4.357906847	4.19802683	4.246297818	4.304997199	4.580731277	4.383417485	4.153042026	4.193249037	4.532266672	4.210513682	3.877898772	4.41164339	4.553296486	4.392118999	4.255983333	4.245322848	4.375085662	3.501977743	4.11019149	3.071583994	3.923260626	4.251076891	4.470506744	4.150614595	4.652168676	4.312681933	4.581145079	4.319989308	4.123947159	4.698161147	4.258927502	3.898712888	4.282024265	4.150906295	3.804466045	4.475388248	4.275965071	4.427164904	4.597372388	4.447296374	4.269894533	4.885277779	4.668776693	4.038633134	4.296337821	4.311152862	4.769922833	4.330749606	4.32679194	4.05391565	4.559818415	4.063704921	4.851577771	4.229145143	4.338693741	4.20890346	4.325720566	4.55024814	4.458826922	4.683903096	5.206982705
+Hydroxysuberic acid isomer 2	4.295284686	4.351691984	4.050347912	4.476785326	4.474938192	4.145573966	4.098720809	4.632852997	4.448490639	4.39266973	4.312070036	4.109924286	4.219913588	4.19746051	4.592835007	4.327363558	4.446781103	4.636442485	4.355988418	4.409273441	4.483293525	4.489180971	4.196126612	4.267684629	4.141754605	4.130937904	4.209138076	3.754969139	3.764841597	4.207547204	4.096144918	4.259630436	4.124115295	3.927281919	4.183801393	3.832349421	4.299320282	3.783795559	4.2381878	3.96431657	3.111441418	4.162554788	4.260495207	3.82777952	4.173838719	4.212833395	4.274637707	4.48498412	4.508967048	4.528003039	4.251809614	4.616091079	4.283540389	4.189354995	4.476456189	3.082213857	4.221298851	4.294973349	3.226830641	4.158236387	3.568805272	4.326496164	4.241551292	4.572082909	3.973012405	4.594610387	4.543973286	4.112547206	4.019009756	4.150066567	4.40633231	4.628981905	4.693255718	4.92929413	4.296871725	4.101882673	3.812234114	4.507406599	4.338383646	4.823838229	3.478325135	4.083768262	4.449974878	4.437978499	4.963801205	3.795648629	4.06659559	4.327182723	4.071588258	4.532926992	4.645986412	4.465882332	4.163032797	4.536827574	4.753183221	4.986176411	4.415358637	4.520882778	4.464419965	4.560460365	4.467591553	4.226198194	4.470720527	4.492288795	4.126402668	3.183760163	4.4327761	4.103448591	4.326567569	4.218262475	3.959957684	4.027573089	4.309092244	4.813540287	4.148156954	4.395528973	3.701406888	4.394462608	4.841337727	4.788748719	4.317592094	4.31997786	4.414210832	4.614521049	4.819447462	4.444999096	4.569037934	3.928345027	4.471443693	3.788532868	4.413122574	4.50437917	3.681419431	4.218097729	4.163469208	4.123699519	3.992317776	4.669446561	4.223482269	3.988116441	4.136975939	3.637542861	4.089309199	4.453895655	4.100302891	3.990302589	4.709592004	4.367374161	4.568026774	4.206736023	4.44539644	4.899803439	4.437073919	3.986544636	4.334172635	4.382537367	4.253406907	3.942775454	3.870360096	4.428713838	4.568407465	4.289774046	4.107396519	5.493512973	4.558551711	4.230008977	4.175076848	3.683935878	4.419333208	4.775206575	4.084944527	3.944814642	4.579656668	3.637578915	4.442723844	3.962425615	4.349661246	4.164361872	4.476814169	4.510899972	4.21281001	4.499599349	4.112267314
+Isovalerylalanine isomer	3.878689037	4.16756426	4.427536001	4.377871091	4.700257705	4.067620181	3.918469764	4.481128255	3.978227936	3.96921542	4.435000147	3.782618485	4.109885125	4.126640846	4.362388596	4.128542209	4.52046266	4.816274879	4.881582233	4.473484203	4.090203183	4.641664294	4.810348877	4.41061049	3.891813535	4.337487178	4.310444815	4.259243129	3.944113094	4.018618094	3.404236722	3.90479245	4.045973611	3.56345757	4.236182952	4.071445735	4.318295694	4.231806988	4.218238304	4.214393128	3.727828555	4.167320546	4.639434867	3.591083431	3.972759138	4.166871169	4.690375615	4.499454388	4.281409674	4.685818606	4.361562863	4.527869568	4.152581637	4.372755586	3.551508291	4.312019652	4.316304678	4.419733914	4.492847638	4.266300419	4.401639232	4.317832308	4.026809684	4.23402821	3.784390171	4.673714247	4.437149191	4.129383771	4.713260681	4.397070904	5.131916989	4.679517583	4.822632615	4.466989858	4.633423069	3.839710918	4.537968182	3.926495195	4.357528973	4.377687298	3.8955673	4.370500777	4.632216417	4.077669937	4.616216404	4.432957188	3.762776451	4.454513418	4.556774702	4.336794407	4.207343361	4.116813201	4.176629032	4.884450435	4.20362285	4.788865118	4.167782638	4.29098975	4.472214003	4.478494063	4.471465365	4.019199996	4.588555574	4.395139782	4.373719515	4.081414196	4.375292119	4.321794718	4.348816347	4.285083705	4.223500809	4.305783072	4.563254019	4.88167997	4.321640016	4.234083258	4.230461357	4.469616379	4.794666699	4.460056758	4.465879402	4.419359982	4.353482286	4.34405663	3.800365997	4.573624383	4.652764242	4.434016511	4.49687697	3.994820609	4.704091606	4.195382477	4.639577304	4.271099459	4.583881075	4.361528803	4.441861357	4.397484496	4.518016536	4.237630274	3.980313926	4.594907223	4.19330765	4.055409745	4.289049743	4.678795643	4.523970774	4.208343635	4.459245714	4.449298544	5.144795656	4.34052993	4.460696348	4.241310551	4.405114757	4.417538654	4.463953025	4.746246313	4.11508846	4.382436302	4.321566288	4.496524497	4.178017519	4.803421276	4.357605656	4.173412057	3.929985731	4.088210528	4.226973681	4.614434609	4.226166966	4.020699915	4.269074644	4.233774078	4.467716308	4.086683923	3.984197959	4.32306533	4.036782513	4.549852667	5.34643563	4.749275476	4.725939133
+Ketoleucine	3.522784347	3.861881879	3.839057211	4.034677513	4.078886294	4.030811582	4.047805343	4.267998269	3.488479776	4.198069245	4.287264164	3.867967803	3.78285437	3.769634989	4.08887777	4.081537558	4.072513328	4.211880238	4.192746221	4.012416258	3.828692611	4.283847967	3.956520568	4.140424789	2.548341533	3.677585778	4.016670561	3.859831811	4.054434653	4.078033425	3.33608653	4.030430718	4.26964476	3.574594872	3.723144681	3.927695346	4.033660079	4.848883476	3.986944424	3.869654828	4.071363089	3.686068881	3.722594215	4.241460206	3.983362031	4.103256198	3.962928877	4.002679412	3.928708528	3.727543757	4.161231289	3.850190683	4.076822892	4.125873751	4.009543486	4.404597653	3.782862247	4.137503439	4.191406829	4.038506124	4.280495031	3.92966527	4.308019074	3.991823475	4.042428767	4.32753648	4.312975222	4.196583879	3.109829369	4.061428593	4.434328082	4.131824514	4.149933612	4.214480758	4.143904923	4.328402299	3.848935685	4.202825966	4.142391882	4.099579193	3.800830423	4.132821028	4.346008737	4.273154183	3.94789911	3.840887364	4.046866079	4.078569262	3.797634114	3.74102081	3.907901771	3.874289074	3.8549114	4.394699294	4.205591647	4.397073008	3.980323736	4.255340674	4.157183798	3.969991865	3.895664057	4.019581357	3.781553662	4.141971638	4.161000393	4.015411208	4.174416917	4.117735162	4.024833767	4.330538932	3.677130298	3.931391903	4.037318632	4.340830262	4.17221139	4.229656501	3.825924121	4.116695336	4.224813331	4.359040111	4.441488821	4.176207922	4.180839153	4.163833053	3.783676104	4.051837343	4.163831372	4.232623442	3.951647984	3.823312455	3.90111808	4.360216588	2.825294783	3.993464974	4.014417647	3.796855617	3.878765158	4.285205734	4.432123072	4.27614633	4.047265163	4.074745275	2.656454573	4.062305632	3.969759039	3.915112441	4.373375984	3.894389178	3.82154154	4.021733309	4.24408178	4.230270809	4.242521915	3.855018018	3.687941012	4.026763749	3.402025444	4.26360185	3.742488112	3.695978359	3.955536894	4.065041232	4.363756019	4.423605944	3.932973369	4.036659156	4.170043103	4.350912725	4.181166703	4.107573913	4.023646868	4.024618124	3.763540042	4.043427351	4.105615525	4.170680368	4.063520881	4.254683362	4.095361521	4.277928071	3.934981306	4.175478962	4.279006167
+Kynurenic acid	4.012746846	4.068846823	4.157414109	4.392389285	4.296854466	4.323642399	4.009272014	4.356818646	4.165834003	4.267298105	4.310529944	4.320476893	3.85006516	3.923432135	4.214422553	4.194590435	4.29827385	3.975408912	4.337554616	4.620768444	4.006888376	4.365831502	4.225926144	4.200446498	4.165236614	4.17939256	4.43247861	4.250972899	4.207895392	4.365396272	4.004943296	4.019720554	4.338927848	4.066294256	4.184172434	4.473982589	4.342110428	3.955581336	4.368409456	3.707358673	4.339726106	3.805894104	4.012599519	4.499136642	4.224863557	4.518864797	4.38218759	4.501899178	4.266805453	4.266631517	4.20001263	4.500444974	4.467431479	4.542554229	4.487592936	4.178487768	4.561981052	4.606450682	4.464989185	4.370280326	4.482833108	4.382266528	4.60654788	4.319147992	4.555443957	4.357598603	4.370369715	4.560383017	4.355562661	4.518402238	4.711883692	4.480253985	4.290939738	4.452693541	4.33632833	4.238131962	4.318978974	4.276225895	4.490078325	4.645889584	4.325358847	4.324896712	4.231757094	4.395193694	4.45695523	4.495560015	4.326055054	4.265329147	4.414563529	4.56266629	4.545475042	4.211828103	4.101718912	4.406310158	4.526483979	4.389907921	4.476973142	4.1007761	4.387168198	4.518491862	3.754846699	4.277818885	4.481097013	4.508962138	4.509906087	4.249842508	4.425014797	4.541190687	4.455510256	4.284838833	4.387862771	4.339622497	4.587972896	4.312493323	4.388433245	4.286201435	4.183398571	4.0885388	4.309211971	4.522513396	4.632258698	4.556519737	4.557255169	4.462341634	4.466743845	4.320219231	4.158507972	4.300642033	4.259888758	4.278507407	4.415327463	4.293274652	4.130579286	4.196905792	4.330109704	4.452502716	4.336547773	4.245626546	4.312584098	4.350863739	4.461459261	4.414344106	4.19251707	4.388388283	4.394166651	4.510295716	4.315295108	4.289984324	4.076098511	4.465190634	4.369087174	4.245381467	4.548631446	4.310796991	4.44414451	4.398650198	4.24288096	4.273955765	4.147731717	4.40529666	4.575394126	4.358005163	4.259410909	4.506484067	4.589253049	4.418940899	4.441226365	4.508359998	4.746235747	4.348513987	4.450485403	4.401273081	4.294544192	4.283250196	4.5716631	4.43153063	4.376272612	4.649479841	4.405740316	4.449623462	4.514316281	4.60396967	4.77474238
+Malic acid	3.534346694	4.069773502	3.696515321	3.940602141	4.231243326	4.333562176	4.045153992	4.351572535	4.033538577	3.922149758	3.849889509	3.82418732	4.216862635	4.031303531	4.304139105	4.112283888	4.148779453	4.387124547	4.391885361	4.451635231	3.758607255	4.721897754	4.134592645	4.041013346	3.735701363	4.213910943	4.009656649	4.096172997	3.981104145	4.442230802	4.012148409	4.714358297	4.399314509	4.217354049	4.334283539	4.340643559	4.062583465	5.248973304	4.236662417	4.199027152	4.348838924	4.227580863	4.048961551	4.090259874	3.824394868	4.393993641	4.710046124	4.153728801	4.437642241	4.198497145	4.436627595	4.224963236	4.131054884	4.677443003	3.821974598	4.325980803	4.157634189	3.981192157	4.920439995	4.105911481	4.181916656	4.164518002	4.143098072	4.279938887	4.346193198	4.494014743	4.349907462	4.265497545	4.295940411	4.119770543	4.418601906	4.263745478	4.570167407	4.382433981	4.242360277	4.588931429	3.820814986	4.615069218	4.291498892	4.241951781	4.081699621	4.302081388	4.298469352	4.371684968	4.317989728	4.319700061	4.064998129	4.284985339	4.069202503	4.070471731	4.439533243	4.063111248	4.40361471	4.287737293	4.370174494	4.594838809	4.301985675	4.092141633	4.238567472	4.381218742	4.428831304	4.718649562	3.921851947	4.153190532	4.295582766	4.388161779	4.237407758	4.121574866	4.13695682	4.583274969	3.902804436	4.040225373	4.449904757	4.231122826	4.384148862	4.113776577	4.48836889	4.027391622	4.358388483	4.220419514	4.424974852	4.042840872	4.179133904	4.27531713	4.415507072	3.98686536	4.54838617	4.436866668	4.530013431	4.111850208	4.327279047	4.2951689	4.787562248	4.239612869	4.315758663	4.483307357	4.223291241	4.270803326	4.770570817	4.564503438	4.498604428	4.497371502	3.921826267	4.559860413	4.322029162	4.841735908	4.667929184	4.449208275	4.515982374	4.53654634	4.846208136	4.090322109	4.324348253	4.247444891	4.10181752	4.16544904	4.321785884	4.353328685	4.300085179	3.985387538	4.590096164	4.804992446	4.537420474	4.323326933	4.095893014	4.301015021	4.472980245	4.333634287	4.307040977	4.506594072	4.059781111	4.412783129	3.871285467	3.986032319	4.390161979	4.288514173	3.972771953	4.370143259	4.14623146	4.727567341	4.587614075	4.641852928	4.446096988
+Methoxysalicylic acid isomer	4.060952031	4.112546615	4.288847415	4.458436925	4.189122646	4.562834529	4.009719041	3.906832407	4.694805934	4.970444034	4.676988099	4.389579971	3.854946976	4.400599379	4.18617087	4.422786278	3.323350499	2.987293978	4.442835162	4.308571536	4.20391787	4.442077419	4.020279518	3.622024678	4.374117434	4.279265901	3.085641914	3.804577605	3.865870399	4.903225484	4.538105397	3.805652796	4.821084254	3.992747496	4.383416047	3.377111562	4.261983508	2.109093389	4.905334457	3.794701257	3.66638302	3.730425618	3.268374328	4.531302899	3.546849666	4.800743674	4.349585482	3.894923492	4.226748027	4.049590291	4.216032486	4.136902885	5.237012867	4.646455525	4.219377682	4.662697504	3.304849447	4.287288957	4.393472749	3.808821818	4.189535303	4.383886089	5.243215	4.432488403	4.770558267	2.681691398	4.286847582	4.526059106	4.662944258	3.957341615	4.474705848	4.097400103	4.981472367	4.371442564	4.297737503	4.566869793	4.080729427	4.608125487	4.281645984	4.564848738	4.707533691	4.20219478	4.304771893	4.320174224	4.173095989	4.093827659	4.247995928	4.334833513	5.02655211	4.048762631	3.823431485	4.366620072	4.347998872	4.627333312	4.64204667	4.670646439	3.114853134	4.433799287	3.80001037	4.548736628	3.174555812	4.761015589	4.436204017	4.49301415	4.565814769	4.531469651	4.391461859	4.564735391	4.672334609	4.460783385	4.528518534	4.866579673	4.899487239	4.414628357	4.718513337	4.277097588	3.999656135	3.954340987	3.999573303	4.221231333	4.316516412	3.656058164	4.473970933	5.492421166	4.404297627	4.30281766	3.761315628	4.174811983	3.621221229	4.923717544	4.449136821	4.64825022	3.636778958	3.999423675	3.783456584	3.906170957	4.651629702	3.832297308	3.901628925	3.949164973	4.601518728	3.828048787	4.817574135	4.356593453	4.544337266	4.449714562	4.566747142	4.568582937	4.796861927	4.433345479	3.451249932	4.27941558	4.54799299	3.828523468	4.708330493	4.452925761	4.481455314	3.314501715	3.92883579	4.968472751	4.377501869	4.262256203	4.078000218	3.926755553	4.63068174	3.950124247	3.910855988	3.993505637	4.597300917	4.240450343	4.391160926	4.199543663	4.111434583	3.967947811	3.823797376	4.42346304	4.388570988	3.719727183	4.128946671	4.347302549	4.142374765	4.287596947	4.176100819
+Methyl (hydroxymethyl)pyrrolidine-carboxylate/Methyl (hydroxy)piperidine-carboxylate	3.899312973	4.233934536	4.520556275	4.35559171	4.407202469	4.232537051	4.249504177	4.397296209	3.773416636	4.34729037	5.186590378	4.535448387	3.211032645	4.135758092	4.475619099	4.428625338	4.813159862	4.70886243	4.375575493	4.31094144	4.491268384	3.927232963	4.540481337	4.308581507	3.302248204	4.151872243	4.493944894	4.234071347	4.186476372	4.705388181	3.607576207	4.41104398	4.353059633	4.027610505	4.19823232	4.448144808	4.886207118	3.860022872	3.969514647	4.269530066	4.373774713	3.186123341	4.876890745	4.629110049	4.240819844	4.412809091	3.967919212	4.54826158	4.205132004	4.148091174	4.799881689	4.121668988	4.084524739	4.800355421	4.127774598	4.172305401	4.699537804	4.739071358	4.51134703	4.243963408	4.198252568	4.568404225	4.929490316	3.907736159	4.479382947	4.452945705	4.192916401	4.360984508	4.031983903	4.244858201	4.848808398	4.38477094	4.855925862	4.832920554	3.904552233	4.405422794	4.474946597	4.48468437	5.025890602	4.118918645	4.148664136	4.387835901	3.941271725	4.552441989	4.004115908	4.690835504	4.111860807	3.939747133	4.122197203	4.002491439	4.423396385	5.116725057	2.989258929	5.06079674	5.012677826	4.928610084	4.567139319	3.592448444	3.967860573	4.328430132	3.709541741	4.041881053	4.619437975	4.428287694	4.668683113	4.152031201	4.04939548	4.49743367	4.251476875	4.957190502	4.330673626	3.890509805	4.449877381	4.424711371	3.73290667	4.031157711	4.20144362	4.587364789	4.681879372	4.498395396	5.055394773	4.164920652	4.603126063	4.046975266	3.915565446	4.41958122	4.555014517	4.055687815	4.72022915	4.235378875	4.476740605	4.145586119	3.91775998	4.720206579	4.408831277	4.452540655	4.571191837	2.710569121	3.944666136	4.125026469	4.460279916	4.329960954	4.012570587	4.466839367	3.964973443	4.574751398	3.999326826	4.530579731	4.219569984	4.416083748	4.213264101	4.744502009	4.200152861	3.773993257	4.532270917	4.075978117	3.761242048	4.576400581	4.143818844	4.26065744	4.469650648	4.686495435	4.225788269	4.463726512	4.334691214	4.356876487	4.015965341	4.616068049	4.371356788	4.510472107	3.977130034	4.327802404	4.568152085	4.12484649	4.306403448	4.672027031	4.310193863	3.934298716	4.592896303	4.695167723	4.620513946	4.440138437	4.755157467
+Methylinosine	3.979666714	4.191844897	4.362142931	4.272384159	4.487805084	4.378914363	4.139627672	4.35572884	3.799671623	4.216277497	4.341552408	4.426027462	4.212118607	4.031605082	4.295766854	4.249186693	4.433740916	4.077336053	4.282154632	4.127707969	4.176079951	4.203686736	4.253369219	4.305828404	3.803012298	4.13313631	4.479357478	4.188951285	4.591616199	4.428881183	3.446453555	4.002942918	4.264590161	3.938392056	4.225819497	4.407909605	4.22636798	3.961365137	3.997475881	2.092805747	4.407251232	3.742384683	4.119943402	4.087403226	4.14088594	4.203143645	4.225033075	4.372033717	4.483205679	4.332565391	4.304506709	4.515378358	4.176719337	4.675071351	4.215182144	4.218886021	4.364237986	4.215952385	4.641747576	4.29916152	4.40511548	4.354519746	4.374019418	4.176782673	4.567713434	4.601482834	4.311779888	4.373154535	3.890738317	4.43263288	4.719642454	4.181370807	4.610282988	4.448302077	4.258120642	4.263024978	4.065580685	4.24878583	4.515244102	4.50150076	4.181922329	4.311989013	4.386034178	4.587250743	4.382835833	4.020608518	4.27157868	4.393744071	4.161786115	4.324379589	4.074945339	4.202957389	4.223743842	4.208168357	4.403894101	4.591294731	4.41941123	4.348028988	4.508646477	4.516240547	4.329624207	4.368593973	4.29933577	4.417631453	4.240214344	4.511603578	4.358934433	4.47351656	4.273009354	4.427613573	4.081407095	4.224809433	4.256754904	4.335744987	4.221093348	4.353435994	4.220312808	4.282896704	4.452688192	4.481620234	4.758371109	4.281989406	4.279010426	4.311183273	4.594918221	4.313423159	4.410681478	4.333840712	4.481155058	4.272189444	4.509407834	4.470557013	4.029223347	4.413571788	4.398387285	4.418546369	4.468682356	3.752094636	4.210881537	4.02857611	4.373321824	4.338678612	2.27217509	4.396386554	3.14959228	4.256287744	4.534402106	3.999681559	4.218804264	4.121752802	4.349464414	4.482570643	4.318126087	3.981242859	4.082143663	4.233079654	4.053242236	4.210734054	4.294900093	4.365060059	4.405620449	4.247772943	4.670905069	4.713122954	4.422002641	4.339492094	4.33972484	4.562381924	4.653462071	4.385104504	4.271697482	4.186971485	4.26165763	4.196887882	4.257340595	4.35725992	4.339862897	4.803101534	4.332232576	4.536402955	4.383072459	4.401136643	4.547549743
+Mevalonic acid isomer 1	3.329768714	4.01885596	1.55128105	2.800934288	4.112110246	4.144181722	3.266306242	3.548106496	1.450744405	3.890604119	5.414234532	3.434944007	3.288683315	2.659873804	5.281449243	3.823955243	3.887871621	3.940179057	3.968164472	1.437872137	3.499853957	4.560265779	3.755147141	2.599752557	2.23822886	4.753462502	4.459311073	3.910512793	3.394074337	3.86234362	1.986649296	4.373589103	4.483316872	3.188947997	3.643117677	5.631947911	5.778234719	4.342018885	3.787732344	5.411551874	3.944692581	1.768900941	3.544871834	3.707130837	3.779851683	5.463196078	3.5476364	3.717418009	4.011571837	3.720767967	3.892619609	4.392909575	3.770370485	4.641493433	4.054192872	1.57837002	3.398297034	5.241902036	4.532136532	3.792704991	1.717365934	4.096117725	3.899798089	3.897687042	4.13970206	4.280247232	4.491425061	3.875900821	3.741221643	4.077613133	4.425680953	4.029188057	4.485756	3.946067132	3.557552791	4.161107904	3.469574506	2.173480289	3.624065496	3.839294538	4.089084936	4.368441341	3.566072258	3.526212189	3.527633165	4.122670725	4.044074066	3.310279714	3.808402658	3.502572583	4.025560484	3.460012368	2.915323603	4.140850892	3.787825769	3.583514446	4.356772353	4.741681861	3.663322466	3.052734099	3.165872601	3.065972444	2.105901578	4.256446681	5.240803343	3.534537557	3.476192506	4.176661172	4.086790889	4.060151495	3.249549955	3.629384379	4.73777147	4.045241987	3.350672539	3.75042517	3.537314649	3.614248388	4.930515151	3.55285965	4.98577501	3.86112046	4.585115302	3.926586012	4.135818984	3.597819221	4.035827085	4.126097854	4.609116594	2.867036597	3.432469709	3.853016375	3.509530047	3.832708303	4.354521391	3.56524289	3.63231974	3.948999292	4.011461657	4.253022053	3.36635185	3.892230775	1.877408149	4.218293669	3.868060055	3.677959432	3.924576676	3.732474881	4.400633532	4.884217649	3.440541697	3.784883446	3.975001105	3.525072625	4.744875812	2.864421734	4.319293931	3.779487054	3.488463582	3.613148976	3.69844603	3.236850067	5.179596383	3.702668326	3.773538731	4.63146966	3.51188323	4.247238657	4.259951873	4.779933449	3.847600876	3.878634272	3.52874316	3.316667446	4.347027385	3.82093297	3.891593055	3.901150335	4.01205817	4.157738639	4.319196889	3.827124391	4.188049575
+Monoethyl phthalate	4.186149533	3.347641278	3.824038574	3.091727965	3.655938217	4.240828147	3.92916447	3.232053199	4.191019034	4.869509077	3.452697146	3.577856926	3.917557128	3.788281036	4.15534968	3.783713871	2.59111257	2.646661085	3.345677786	4.454533442	3.584592975	4.472116408	3.245582122	1.592161096	3.240506988	3.851157024	4.583003853	3.909560071	2.546271718	3.844327347	3.727405393	4.786231889	3.863192893	3.817315616	3.183211562	3.905220001	4.308478315	1.875277011	3.505072748	3.276251991	3.625287884	3.837302832	3.75108969	4.160431669	3.020595461	3.55861859	3.643076347	4.057017223	3.924223061	3.415201389	3.573439451	3.873738794	5.128802546	4.354731551	3.551776409	3.984297976	3.284431863	3.915980178	4.665948294	3.116653382	4.864481721	3.916022558	4.870521355	3.122522739	4.626306462	4.468088189	2.712161119	3.941118054	4.629057709	5.16256182	4.669070252	4.074333075	4.960050954	4.842911203	3.304665017	4.77712504	3.701976999	3.039650692	3.241481836	4.080715355	3.984561182	5.153158125	2.99543817	4.043905291	3.784858019	4.034692952	2.930379282	3.129481397	3.889687283	3.0324151	4.29209414	2.023701271	4.294901489	3.97783233	3.215635214	3.641038029	3.439987942	3.840928015	4.115968256	3.964875554	4.607871999	4.097981574	4.058786626	4.18082311	4.215871913	3.878959659	3.080075891	3.404764058	4.085073819	4.209089302	4.964286476	3.876730704	4.788699165	3.517087561	5.054329171	3.120099901	3.550672471	2.984302977	2.883250783	2.892385904	5.387827386	3.591682728	1.909198611	4.659684859	3.823808082	4.136709749	3.4930608	4.282988162	3.325438948	4.184967391	3.311638774	5.193632682	4.985035209	3.135515896	4.37760101	3.699209999	4.528127839	3.755191637	4.610147532	5.650792689	5.260533744	3.254067065	4.503890397	3.447802749	3.958665566	5.297744061	4.581762371	5.044901714	3.931139951	4.123857144	3.059027107	5.04483697	3.144806035	3.659856214	3.08950507	4.480084802	3.910751848	5.278054688	4.385351961	4.407322549	4.114040903	2.961346086	3.786035186	3.495810731	2.840106468	3.914692573	4.813414578	2.777730855	4.362417861	5.345533497	4.786583673	3.35354784	2.482702149	3.084784912	3.705556412	3.209044804	5.338140882	3.768419149	3.810374348	3.444242507	4.093356435	4.128964477	4.383778336
+N-Acetyl-aspartic acid	4.117673299	4.428008423	4.20571486	4.385727239	4.253549056	4.363792315	4.17251627	4.426590612	4.146049138	4.229702296	4.185635586	4.379919597	4.468380285	4.24572544	4.449904543	4.130868553	4.581894324	4.261440331	4.677721126	4.604583971	3.983439791	4.529516369	4.385609444	4.257778296	4.371509605	4.200262648	4.342894754	4.601978825	4.323946097	4.263684145	4.200976223	4.349149769	4.218111164	4.094733605	4.303832991	4.269466437	4.245658181	4.222819349	4.485445645	4.087595362	4.354635751	4.182230166	4.381225602	4.26236428	4.204068834	4.39336885	4.407689054	4.49080592	4.41415523	4.357848076	4.230005922	4.389271791	4.540391672	4.460784736	4.464338818	4.462174032	4.28321563	4.171052699	4.415193494	4.263487219	4.445067399	4.352372295	4.271972546	4.429538171	4.442196908	4.613408374	4.289417728	4.152841788	4.328022563	4.444020711	4.749250937	4.456038913	4.313256598	4.451627163	4.285574505	4.134492359	4.168142751	4.361346667	4.427568158	4.524975607	4.201072999	4.338593857	4.300156507	4.386067899	4.505774091	4.33000985	4.403566697	4.423440016	4.204877186	4.292376939	4.497193787	4.548869993	4.306390178	4.188508619	4.345139857	4.422043998	4.252990281	4.704905982	4.691233929	4.577451503	4.420679814	4.600801811	4.423605069	4.360149868	4.216566382	4.417551144	4.494948108	4.374923833	4.313779798	4.154477076	4.162853775	4.38503998	4.23628203	4.317141578	4.437083714	4.202597921	4.677655605	4.449589415	4.290875004	4.145962986	4.81286811	4.536253548	4.588522864	4.196580391	4.231932637	4.346866775	4.373064276	4.464556604	4.296434071	4.398940169	4.589677326	4.708719241	4.521277013	4.470084938	4.584214938	4.323525556	4.621763004	4.437426669	4.397254037	4.148132119	4.522836316	4.471210801	4.496026036	4.322945053	4.397015511	4.281962527	4.711415673	4.083525533	4.549700613	4.414223504	4.41708129	4.441320027	4.34655768	4.332021878	4.551616218	4.353644797	4.093469594	4.177435167	4.543959515	4.378205913	4.980978659	4.547834722	4.49449042	4.263651736	4.402640312	4.547112829	4.397689439	4.381203248	4.799388556	4.554007231	4.225271655	4.387688914	4.287664014	4.363958525	4.464589331	4.357733792	4.4155156	4.49043134	4.341535783	4.107648279	4.72267878	4.761037511	4.60787629
+N-Acetylisoleucine	4.093392933	4.306259479	4.268660372	4.01720264	4.11461914	4.483259885	4.011141232	4.386072995	3.941465569	4.200706948	4.390884063	4.032094103	4.378304321	3.928265366	4.223293581	4.474423317	4.327815254	4.612486558	4.485848538	4.176618531	4.214823765	4.468380804	4.084432411	4.196963877	4.183414831	4.156462888	4.453212424	4.183084163	4.291202438	4.358505132	3.922603205	4.331735091	4.335840166	3.878485743	4.153248276	4.446454125	4.154598899	4.054242817	4.245752523	4.035446854	4.394694652	3.938318766	4.112851835	4.378255715	4.243514064	4.345535633	4.554808438	4.411035463	4.142014503	3.736277591	4.532461585	4.30772129	4.329159225	4.441784142	4.340362581	4.201270851	4.285520313	4.770268214	4.356948292	4.314535228	4.44204279	4.112154002	4.581879769	4.033712503	4.166179151	4.511751867	4.581188785	4.400568511	4.313858944	4.404867557	4.663460874	4.491833269	4.224499651	4.502740767	4.160629404	4.421748443	4.332843547	4.289813738	4.417317207	4.558394509	4.003062599	4.474956513	4.119427642	4.61662265	3.956775815	4.405136379	4.077310664	4.120486533	4.057382775	4.092030272	4.401945486	4.308141134	4.411088489	4.449163109	4.375282362	4.537661873	4.247754844	4.149903163	4.366243279	3.99828563	4.362978727	4.405027141	4.260632476	4.401018613	4.505264485	4.514928777	4.415582094	4.506847965	4.292880382	4.671971476	4.299037457	4.194630615	4.327174605	4.408331738	4.24752175	4.430822166	4.095315065	4.338747771	3.87334117	4.582527576	4.619242083	4.292628349	4.356011288	4.55589852	4.246649405	4.340173868	4.371669017	4.334263343	4.309951004	4.169432674	4.395145331	4.309345915	4.192730493	4.144633207	4.353742218	4.589586787	4.199041104	4.346503353	4.101002997	4.541144759	4.421004561	4.23197999	4.117095575	4.587659761	4.289363732	4.442539084	4.472488997	3.840110378	4.759075871	4.401684664	4.463637485	4.311989568	4.456102108	4.187092201	4.359828239	4.1925079	4.079305443	4.324324347	4.125142065	4.344995768	4.369572042	4.331208257	4.711112204	4.396522132	4.308202854	4.470227797	4.22995693	4.470316758	4.551559001	4.367660335	4.30224457	4.392754135	3.983064735	4.421182554	4.437380697	4.54615836	4.434133108	4.272493449	4.440495838	4.421061622	4.380774708	4.47809306	4.688224266
+N-Acetylleucine	3.411935939	4.478246245	4.266854201	4.027336877	3.237243702	4.370739348	4.049776629	4.321892825	3.719506534	3.747108951	4.324902966	4.38990265	4.544151966	3.928668072	3.717229537	4.238244903	4.179498278	4.553247918	4.585045749	1.252632365	4.036372096	4.197684016	4.094522222	3.968414669	4.04546133	4.032668166	4.370806292	4.006400196	4.258586363	4.072601877	4.038946049	3.906651262	4.151898691	4.146175691	1.373469001	4.485477297	4.262708097	4.607094345	4.201926753	3.849307467	4.496933848	3.935923043	4.213467708	4.013346424	3.896396827	1.387462564	4.362232788	4.368454549	3.426599233	3.040968482	4.571239734	3.789115103	4.509703049	4.926268337	4.091755266	4.156831695	4.177995101	4.5301362	4.837511001	4.247099026	4.169462165	1.360056413	4.712349698	3.662011871	4.210748489	4.290033896	4.090269113	4.499998165	4.25289589	4.182027921	1.446944602	4.720268635	4.205799662	4.378293656	4.663153698	4.159774181	4.280734782	4.147809341	4.01715964	4.055017583	3.730857457	4.556932032	4.318343355	1.447590476	4.000363423	3.845094202	3.636191412	4.130577544	3.91935408	4.039553232	3.998049454	4.223809349	4.178654426	4.158416807	3.982589095	4.645453937	4.103243061	4.084384427	4.254109553	4.059200151	3.457505617	4.118927849	4.073307966	4.285909618	4.766498128	4.180234337	4.211253849	4.197592432	4.49180972	4.840598523	4.402721164	4.23268261	4.003121281	4.057127798	4.193316548	4.195242354	3.934358743	4.480363233	3.700448336	4.399179372	4.155174936	4.635719842	4.139995119	4.399878869	3.892737175	4.20022387	4.080847603	4.803071915	3.605887498	4.489921541	4.676792496	4.985624358	4.353765899	3.847578506	4.006750217	4.635485192	4.14016084	4.685227699	4.316059982	4.979799557	4.357369803	4.442562003	4.044954003	4.977383445	4.48556449	4.888551806	4.408711185	3.900245484	4.725370421	4.65362645	5.009564658	3.969440713	4.698791862	4.8249116	4.337884131	4.424946069	4.392416348	4.179423197	4.485667452	4.317898788	3.909394109	4.506696095	4.679795467	4.164901633	4.113008581	4.226648569	4.369350144	4.547350567	4.587619203	3.418594965	4.223696796	4.10354029	3.880060715	3.991231643	4.152324514	4.347810683	4.213627407	3.921782392	4.251468658	4.288331935	4.107483976	4.453917522	4.512905008
+N-Acetyltryptophan	3.792114594	4.484241506	4.254060712	3.645017863	4.193700821	4.221704854	4.001768564	4.348902612	4.188240169	4.139993279	4.0027179	3.864348148	4.187264768	3.685318475	4.318309622	4.248804846	4.065573562	4.329738641	4.498627819	4.481776916	4.476892983	4.390793115	4.289966076	4.048186311	3.831594434	4.374106781	4.515282319	4.023445727	4.060282039	4.600997759	4.210914331	4.347922408	4.261528699	4.005414766	4.429975516	4.600663853	3.701741009	3.394503547	4.472227325	4.253035585	3.75318104	4.0071026	3.944243002	4.342421133	4.289486428	4.555628903	4.176816458	4.331818138	4.661430532	3.752913943	4.64348302	4.138212207	4.248260121	4.772517561	4.056809742	4.41827191	4.503252594	4.590738081	4.350951834	4.339266371	4.473594178	4.326589448	4.425253841	3.801003076	3.700885641	4.007036576	4.493100353	4.464411666	4.371274981	4.427861454	4.43452224	4.666639615	4.327676605	4.251967363	3.999759051	4.412858406	4.352777472	4.481229505	4.65144922	4.197837027	4.232342892	4.304434567	3.956895772	4.507118499	3.643188166	4.359867773	4.364240305	4.258488936	4.216699993	4.039878928	4.244485258	4.229518949	4.476823156	4.427604468	3.866027183	4.787970469	4.417812308	5.018721142	4.450059403	4.338579722	4.464370475	4.954789196	3.201638735	4.433133502	4.474183756	4.292137177	4.328235643	4.532092763	4.36466385	4.554354972	4.031713914	4.158858555	4.447193387	4.024990973	4.360870408	4.040923085	4.424499455	4.220897061	3.772289744	4.393171017	4.47240325	4.189883819	4.363330292	4.384760209	3.863801103	4.380330625	4.617069533	3.904715414	4.517857911	4.245071693	4.190362837	3.940867629	3.879870286	4.156897507	4.475330565	4.446035883	3.979681451	4.086306228	4.674671971	4.340283574	4.602378257	4.276892629	4.206951669	3.66422721	4.483019579	4.406351128	4.610847825	4.496446835	4.902989926	4.34880434	4.331674836	4.132485284	4.27511983	4.298158401	4.240036541	4.321068593	4.36893211	4.169557295	4.389724451	4.342044039	3.642104575	2.342342656	4.718235431	4.182039725	4.008021848	4.389654512	4.017129309	4.561795533	4.558337842	4.431771598	4.055354436	4.276159044	4.436308004	4.254393321	4.357129041	4.269124588	4.176829148	4.286452011	4.102987085	4.336219072	4.39476028	4.30243077	4.305107691
+N-Acetyltryptophan isomer 3	4.559494909	4.038887064	4.333962331	4.621738785	3.276002059	4.174603772	4.219100595	4.802701221	4.174870057	3.84640755	4.7466645	4.312784671	4.324868794	4.548185194	4.584805247	3.892834504	4.440624976	4.381021444	4.432310469	4.248648967	4.269092146	4.925012546	4.353527057	3.819131366	4.289286017	4.018294515	3.576258674	4.640146179	4.427638725	4.234870766	4.071449945	4.056532422	3.831339194	4.028401182	4.420406876	3.77497406	4.470605833	4.79935696	4.317735216	3.77618964	3.837427645	3.771032017	4.688330955	3.99392049	3.620562851	4.369688566	4.33467519	4.686165045	4.390923256	4.424870795	4.337925813	4.349701531	3.869069084	4.603122769	4.290506836	4.60452742	4.178865675	3.678022694	4.612135005	4.386374325	3.982315278	4.257497548	4.529557877	4.217134178	4.373914201	4.279557688	4.136927665	4.448094501	4.368341473	4.747791917	4.765930372	4.054875763	4.472394483	4.748793421	4.965176171	3.832536011	4.493240282	4.347522955	4.25422	4.533289237	3.66198122	4.3688315	4.613272754	3.592792063	4.368091112	4.061858222	4.075893527	4.128221256	4.340897786	3.513404387	4.123312024	4.634084655	4.390508986	4.398026065	4.59079396	4.26069176	3.423228464	4.100723617	4.674345999	4.233932367	4.236726596	4.666772698	4.604615242	4.281942972	4.596424557	4.509286784	4.037164938	4.403692163	4.324546197	2.678111126	3.823563064	4.004818673	4.726344276	4.523393088	3.991258749	4.353642617	4.24758893	4.288624427	4.126483191	4.423399235	3.795463806	4.160351387	4.938242983	3.845472216	4.353668593	3.980657593	4.360862367	4.315415115	4.341601385	3.401314049	4.581188597	3.823257638	4.352312901	4.184954251	4.328007465	4.484669484	4.579685188	5.108833669	4.182741259	3.917922457	3.95667289	4.649023815	3.999073448	3.652302618	4.226307164	4.367943253	3.772799342	3.66003382	4.731834228	4.358107107	4.388836368	4.315565477	4.61860606	3.959845783	4.271825723	4.20499549	3.923169218	4.345935741	4.472189153	3.579747925	4.718615767	4.32642541	4.751658536	3.913796202	3.878454568	3.940924297	4.248683428	3.996379832	5.017935618	4.423754207	4.866064129	4.104907422	4.648059583	4.128809763	4.484915832	4.138861231	4.310123876	4.116370852	4.316416182	3.922917461	5.024165168	4.768230502	4.413212414
+N2-Acetylaminoadipic acid	3.631931485	4.493697972	3.904043409	3.997636224	4.330821932	4.210519908	3.980256318	4.409265825	4.497058936	4.168541461	4.255754455	4.456862101	4.034675732	4.068235177	4.431279698	4.286634726	4.501533483	4.484303217	4.181696443	4.420602819	4.131043532	4.187416093	4.047494495	4.159603317	3.998529794	4.025050916	4.340780859	4.000968018	4.416097069	4.548893489	3.752581746	3.815653732	4.388543157	3.991505459	4.479613053	4.663311627	4.413249623	3.850999735	4.163490806	3.715488509	4.357418828	3.581254501	3.847453369	4.160136577	4.144150326	4.519528403	4.267855482	4.373240413	4.62805497	3.865115964	4.166662968	4.687241899	4.302793904	4.611491653	4.217542267	4.194899545	4.450316429	4.045307441	4.736861547	4.438132488	4.216669879	4.302702631	4.497297553	4.192227161	4.391837757	4.627237172	4.446288995	4.420441886	4.012070601	4.221980986	4.418465717	4.491957016	4.684069262	4.462448893	4.53002242	4.312481059	4.353201986	3.940130605	4.300241235	4.471871119	4.349851896	4.409457073	4.492335806	4.593733789	4.312282011	4.592382948	4.191925486	4.288141617	4.476380499	4.461376425	4.093660493	4.148346136	4.086497422	4.163553668	4.390791796	4.704537609	4.747792458	3.949561438	4.790572543	4.349200483	3.909438058	4.463588574	4.099655988	4.488029214	4.495264424	4.228082031	4.408012605	4.121597622	4.370665414	4.442940601	4.28851256	4.168371126	4.562686663	4.344160811	4.104345014	4.278303289	3.565677025	4.374421533	4.263252667	4.436970901	4.68092313	4.90259078	4.336810538	4.642849403	4.174780788	4.16221286	4.314882523	4.355791652	4.579308219	4.208370333	4.625311188	4.454769198	4.055873216	4.409818203	4.387792514	4.301176262	4.369483128	3.020442469	4.596777933	4.511196622	4.437109943	4.309776098	3.981470744	4.506159412	4.170120631	4.553343722	4.236528588	4.136140856	4.188716158	4.497020541	4.64516288	4.617624138	4.73359042	4.399938455	4.173357638	4.541289877	4.049800313	4.331028063	4.381871407	4.198320703	4.473601097	4.460773156	4.617895804	4.452316714	4.109993198	4.392065901	4.589539268	4.798107402	4.472577795	4.741173365	4.269265213	4.072568524	4.342651853	4.198552816	4.414982199	4.431377554	4.428301131	4.502398728	4.402273402	4.559533255	4.378985986	4.42709997	4.581048395
+N4-Acetylcytidine	4.361609643	4.518477034	3.885826078	4.49615993	4.685970905	4.46802532	4.431310239	4.622987522	3.409346338	4.588791222	4.540992081	4.588072574	1.795245343	4.360119266	4.546949124	4.439698362	4.760376107	4.563838772	4.532754028	4.199985272	4.211485291	4.735433618	3.738424876	4.427184616	2.363070199	3.526429205	4.513634946	4.519449942	4.796994188	4.546922337	3.78392939	4.447964609	4.686839366	3.988103619	4.590012512	4.471516714	3.922783157	4.039486985	3.964201839	3.953606004	4.558836745	3.714793643	4.368415976	4.540502495	4.489321641	4.473930942	4.541112083	4.766180454	4.740106794	4.321021823	4.35373965	4.694199246	4.171291464	4.59505115	4.526736201	4.185779389	4.271722011	4.513424303	4.775341998	4.599059603	4.251893117	4.638888038	4.521419381	4.599289423	4.716035595	4.796416	4.148175751	4.599990675	3.407087932	4.601683669	4.771793845	3.944493061	4.719823065	4.823902074	3.878930392	4.066754066	3.899837124	4.155478309	4.563428787	4.775228109	3.847580623	4.525363812	4.481060365	4.672514937	4.642609236	4.589924159	4.660452601	4.261008507	4.431898556	4.125547453	4.520539664	4.541769877	4.139888335	4.552349357	4.813999467	4.84202037	4.646418346	4.332166889	4.789054234	4.397441227	1.644952696	4.634033172	4.63721093	4.834674837	4.582735893	4.610611849	4.284491269	4.486594971	4.603733106	4.623787157	3.662849086	4.011136125	4.522095345	4.685580578	3.668593544	4.711226376	3.990282855	4.649915987	4.583684827	4.659330281	5.027677564	4.72261564	4.677360443	4.571888997	4.70752035	4.551698298	4.155108063	4.123340403	4.637714601	3.956234554	4.742323164	4.122840775	2.985802921	4.844030871	4.670175599	4.491780177	4.709173672	1.813204603	4.304280797	4.097726445	4.833619917	4.609745669	2.04455286	4.779461521	4.035491242	4.171829432	4.393086795	3.584564965	4.170493446	4.203181764	4.46121079	4.731329184	4.641576461	3.558000483	4.126896672	4.190273598	2.89158479	4.213514575	4.447905748	4.132091914	4.953108	4.711567409	4.682199035	4.724942528	4.662459287	4.466964051	4.193004867	4.68181059	4.898709568	4.797625361	4.66834168	4.421398311	4.582599312	4.611101327	4.608399387	4.642137094	4.628515294	4.698383974	4.642671328	4.752698647	4.751965746	4.672414222	4.665286887
+Nicotinuric acid isomer	3.848277948	4.441710061	4.240329544	4.343147921	4.044958424	4.452897392	4.069243707	4.360414459	4.310635467	4.286487429	4.557676034	4.219688418	4.531023496	4.02578442	4.385885	4.209993102	4.357155646	4.367754298	4.516798434	4.348993501	4.004007975	4.234194974	4.296152473	4.283646714	4.49395269	3.989634776	4.382157094	4.490603026	4.296165071	4.300081961	4.424610369	4.149157795	4.067015904	4.203692621	4.271051614	4.076712683	4.281958784	4.191544249	4.347895958	3.854569552	4.48402046	4.219782057	4.023917511	4.303206503	4.298712464	4.311622942	4.376160761	4.413899366	4.176836152	4.499362087	4.152647407	4.248626648	4.319889686	4.359474989	4.295639405	4.257071556	4.455549184	4.52115421	4.524329788	4.346714545	4.611316458	4.143537162	4.437350481	4.432290348	4.398427136	4.087643389	4.536329754	4.468712611	4.366730308	4.328129607	4.362188517	4.411982669	4.266695934	4.374473046	4.466193503	4.418052648	4.291367099	4.611003053	4.531031762	4.500411574	4.484850981	4.305267431	4.22070272	4.28426411	4.354801373	3.979346556	4.213690306	4.500839012	4.356853224	4.406925019	4.834954838	4.269912567	4.401149991	4.233262672	4.327497947	4.151271705	4.326011519	4.322991103	4.387740076	4.663657524	4.033720055	4.473244839	4.602146357	4.292599549	4.510383702	4.185267818	4.63872426	4.517647149	4.243409813	4.453039889	4.366750265	4.414654817	4.424820789	4.208432844	4.353245981	4.2988509	4.364784241	4.058330333	4.044595821	4.372309388	4.504592819	4.47954545	4.535341017	4.401440347	4.255582193	4.306239795	4.257846516	4.250693443	3.924352636	4.539105865	4.352093526	4.428641908	4.421103849	4.555750419	4.374414284	4.492695842	4.331347699	4.369638826	4.343833438	4.287608045	4.514484387	4.398163234	4.720604766	4.837567821	4.659339419	4.260583738	4.511803529	4.468905523	4.797788259	4.441818079	4.270032914	4.281925183	4.402468917	4.390695	4.537543713	4.664551285	4.469287794	4.282003569	4.398305404	4.659690827	4.87345427	4.448214059	4.42561643	4.052620446	4.475766968	4.580386216	4.520741699	4.701414819	4.79001911	4.094181567	4.345810719	4.273393084	4.262318215	4.319397117	4.386931282	4.263510781	4.688791466	4.403503291	4.284876626	4.440418433	4.430970774	4.570177471	4.487122204
+Ortho-Hydroxyphenylacetic acid	3.870824929	4.658540671	4.001140771	4.296011389	4.679457982	4.295494865	3.912166117	4.37582796	3.739987581	4.490693802	4.721074276	4.582119544	3.8513424	4.17806315	4.382493395	4.292043166	4.650941782	4.894867285	4.245549315	4.681186246	4.321378774	4.288952907	4.454332789	3.93610227	4.660791399	4.468401701	4.321051354	4.344537136	4.37162237	4.508087338	4.312607769	4.279273908	4.102383975	3.950064843	4.571615055	4.654587511	4.516626792	4.122120003	4.35900592	3.848390547	3.95039226	3.802358333	3.868060096	4.17194496	3.731774232	4.450974905	4.511289055	4.705453265	4.441813271	4.094634135	4.473905961	4.599768772	4.756004414	4.488454927	3.679249555	4.14142042	4.257904956	3.91338478	4.285114944	4.610854828	4.692969302	4.397799724	4.632113454	4.10793978	4.665123362	4.584949031	4.731617145	4.654222978	4.313323653	4.433377294	4.865555047	4.054012437	4.548531822	4.480688142	4.759463222	4.355206877	4.211024568	4.578480533	4.395905321	4.464734086	4.204766898	3.816340021	4.778847386	4.419119391	5.133579188	4.235504349	3.850912633	4.261580479	4.396383124	4.512908172	4.915008669	4.601543752	4.513611656	4.451985595	4.826955999	4.023252401	3.74059767	4.086353451	4.459909177	4.77839555	4.314528073	3.693257077	4.471118536	4.507106029	4.649716544	4.146013896	4.224004105	4.523828997	4.690387208	4.447190327	4.545033856	4.679721559	4.820108554	4.364831742	4.524277351	4.360215619	4.484934702	4.386802016	4.433289433	4.810761739	4.58357595	4.697270206	4.182629498	4.574089569	3.722802553	4.498534471	4.106472267	4.683116331	4.610176326	5.047133041	4.354976493	4.720300752	4.241270679	4.696744538	4.298450139	5.068421422	4.855509567	4.380379622	4.56059746	4.487766885	4.560877685	3.984233571	4.557379495	4.694006259	4.676356517	4.46211292	5.138156339	4.096954295	5.11092929	4.330594995	4.078777656	3.516273289	4.60198434	4.372087774	4.687759768	4.798736734	4.861374043	4.372227774	5.200205012	5.311270662	5.42759631	4.809127214	4.288451074	4.5027486	4.543930003	4.34050131	4.745896821	4.605442284	4.994924348	4.434890895	4.534631955	4.310279356	4.643602597	3.96837775	4.547472279	4.656763031	4.848205737	4.374864163	4.037887693	4.490154962	4.178500046	5.228845842	4.694311557
+Oxoglutaric acid	2.997953327	3.993253058	3.482831033	3.947712189	3.955677222	4.195984835	3.827938384	4.46370673	3.221085384	4.254866805	4.205709234	4.240555777	4.005307326	3.569422128	4.715971267	4.230498602	4.203600932	4.132963381	4.397287684	4.084910561	3.605194779	4.698992952	3.941184855	3.95861053	1.656689636	3.171361685	3.927404771	4.091384806	4.256807014	4.440401814	3.58134755	4.442478422	4.435883859	4.226015335	4.342983009	4.382118092	3.861924203	4.235937594	4.128016585	3.36766344	4.412105336	4.164099877	4.186128616	4.382761603	4.193950877	4.457250674	4.609915034	4.234944357	4.607193359	4.279340579	4.273798429	4.626349884	4.110662675	4.914789988	3.628903363	4.255224229	4.125671651	4.172319944	4.652037443	4.197956496	4.294734436	4.071406656	4.172875815	4.265965069	4.806912312	4.762312119	4.245878703	4.240654399	2.978157444	4.08352973	4.387207534	4.129992593	4.503600646	4.504006756	4.34432582	4.202328239	3.806016331	4.302185026	4.395537715	3.634596545	4.024483353	4.170679177	4.352000928	4.5067432	4.18447704	4.309751701	4.269924486	4.536963733	4.231431828	3.959984	4.151862227	4.114686888	4.680997053	3.876413479	4.151883585	4.4579426	4.483625382	4.606697945	4.09093396	4.690610395	4.062107162	4.759477229	3.238448196	3.854951129	4.059449067	3.817350658	4.094653578	4.146330016	4.302827453	4.287051757	3.940189528	3.5747648	4.302323078	4.218233601	4.10600958	4.171094876	4.507620542	4.285725389	4.205800685	4.359026033	4.330324744	4.199519618	4.374083165	3.943531305	2.918496151	4.207792062	4.553543502	3.768050606	4.504883164	4.108029567	4.566183533	4.33990102	2.94991145	4.33831468	4.431417351	4.395502996	4.095840781	4.594067187	4.74595543	4.314671067	4.679468053	4.842515725	2.657418705	4.715804814	4.410779266	4.530727795	4.653094603	4.223129146	4.359264466	4.505087585	4.610666486	4.221348597	4.459617611	4.103615934	4.060145945	4.559095963	3.676430077	4.376656995	4.32864296	3.982213724	4.064027645	4.364609826	4.555042291	4.153035365	4.15820397	4.447549231	4.564754928	4.269715947	4.656865986	4.727417256	3.612761447	4.298919659	4.356824293	4.187213218	4.446964009	4.164657311	4.658030501	4.07957559	3.888405251	4.630421517	4.569199991	4.660857742	4.619881923
+p-Anisic acid	3.841620372	4.67814823	3.455274772	2.890224145	3.247603257	3.952276744	3.632400008	3.399320117	4.613479081	3.200812591	4.366086847	4.20867478	4.548048451	2.5911613	4.754272237	3.879060498	0.614417554	0.518954984	4.776688666	4.030992394	2.876410388	4.418889644	4.234275182	2.416554615	4.145689617	3.563638012	2.9056979	3.658154074	0.591057595	3.822266334	1.971820352	4.306644946	4.045788437	2.518668339	4.537002905	3.03597474	4.172937244	1.994558569	3.536770475	1.938002307	4.12007797	3.528596493	2.521113289	4.162813884	2.525758231	4.963490927	4.336210548	3.823697556	4.397621243	3.776632773	2.370555269	4.229321753	5.166307498	4.248133437	3.141538344	3.385460948	2.106390669	4.208366301	3.504535902	2.804939665	3.494824135	3.736500067	3.365121484	2.811311414	4.919098739	4.900256061	3.061372527	3.252293408	4.142929007	5.357012272	5.227608659	4.211927703	4.404687034	3.156567014	3.351661839	4.600042867	0.70667874	5.062660142	2.275657413	3.403167957	2.840446595	3.595254836	3.922116861	3.858567962	1.926801019	3.93464401	3.082411976	3.151599931	3.87926799	2.601766141	4.096416876	3.330046569	4.197309531	3.610269064	4.059590068	3.262385497	3.04714323	4.027294281	3.152721874	4.796592707	3.346222634	5.525471071	4.882808562	3.462778203	3.055911367	3.205648342	2.321708386	3.558554781	3.816709635	0.855078852	3.658737043	4.352862885	4.516556023	3.792376187	4.115367644	3.129490457	4.335701338	2.754917803	2.765293887	3.260138855	3.349295923	0.444434296	4.511777769	3.196451923	0.674057441	3.159029546	0.826941912	4.316120947	3.597052854	4.505705357	3.986400953	5.220801924	3.431248314	4.508788991	4.924513589	4.146662897	4.718940649	5.099923345	3.321442487	4.933892359	4.99479534	4.256514462	4.836126413	4.020812645	5.629051758	5.644296479	5.302187429	4.309409552	4.236889497	4.837344326	4.089557913	0.778779327	2.811773148	3.943528988	3.562675979	3.173803629	4.346803359	3.945303794	4.895454707	4.645891958	4.548530605	3.916492295	4.212930971	3.256700296	3.519238182	2.784912583	4.215587073	4.48897553	3.671712361	5.007125826	4.587593025	3.075644058	3.791881391	2.400308915	4.660526358	3.712406867	3.488734701	2.744899823	0.750528737	3.790976994	4.769380285	3.100030035	5.239291832
+p-Hydroxyhippuric acid	4.19843532	4.621760233	3.835598217	4.166668318	4.592458446	4.114811714	4.396440722	4.121999263	4.256156274	4.000214964	4.130368577	4.278923491	4.145819781	4.35235218	4.1729921	3.952865196	4.336801411	4.552977188	4.265798381	4.176261216	4.462127049	4.18177478	4.420362862	4.774721118	4.306754117	4.211846882	4.104355475	4.582892562	4.190535633	4.170568499	4.226987242	4.250890616	4.430680172	4.143403551	4.24535203	4.234323926	4.229801555	4.110849602	4.532582798	3.577343179	4.164302885	3.843926737	4.302656386	4.184038718	4.212014584	4.232138386	4.371300456	4.829479578	4.289774412	4.498746989	4.141690993	4.100376572	4.288794629	4.180112394	4.025261614	4.094521816	4.008629134	4.368240587	4.431093845	4.073730731	4.296298646	4.059785897	4.284779851	4.180525454	4.426283967	4.544505084	4.736952973	4.15136083	4.460892912	4.364888023	4.523698919	4.372308179	4.37744339	4.266168539	4.062775145	4.147646502	4.120537003	4.880869399	4.16470919	4.320909347	4.444234864	4.093628024	4.054689057	4.152025549	4.315307092	4.271724031	4.283705217	4.14873609	4.327580848	4.046412105	4.5420621	4.325354224	4.340727345	3.953599065	4.122076579	4.206174968	4.587845933	4.48362137	4.593545116	4.527751731	4.457871145	4.548365006	4.270127727	4.240685881	4.029739358	4.462459129	4.392778784	4.164311753	4.302045587	4.129884274	4.130548896	4.13481632	4.446873998	4.212946576	3.968228648	4.094676526	4.23880486	3.987038862	4.500410558	3.903581185	4.611987362	4.15102207	4.484340397	4.102800792	4.174494192	4.056830723	4.190479395	4.685930698	4.397142524	4.499293489	4.302477493	4.720777917	4.490552951	4.557491872	4.565277206	4.340336186	4.213375878	4.223720483	4.340073866	4.385925834	4.30601188	4.226635128	4.435014	4.460519733	4.65298726	4.643995773	4.609086971	4.318908355	4.980967843	4.327189403	4.161115007	4.376218806	4.194725406	4.269542316	4.48227709	4.557218664	4.375768288	4.373990484	4.490098704	4.570959996	4.68544653	4.477571909	4.216141871	4.044547343	3.945023369	4.063879862	3.946870067	4.332280549	4.473481542	4.296758482	4.227847149	4.399927815	4.316545667	4.207044889	4.338592172	4.133756605	4.222293405	4.356079297	4.353581256	4.790346203	4.76392933	4.621562561	4.732695128
+p-Hydroxymandelic acid	4.140948524	3.818507725	4.221859857	4.42101423	4.703186348	4.096615968	3.685936889	4.12842035	4.151551883	3.915723693	4.104312477	3.854454695	3.866449817	4.037377672	4.012453042	4.101215426	4.147706664	4.418984061	3.96762532	4.229419306	4.545156009	4.351507456	4.279815175	4.096763049	3.912543491	4.229136223	4.302823242	3.965698853	4.496408074	4.085383312	3.651401986	3.736035561	4.352190668	3.641593855	4.180389342	4.395219366	4.182143623	4.02290813	4.529639259	3.380436785	4.496982028	3.440271914	4.321327466	4.372956257	4.03591563	4.460930316	4.437778329	4.650167814	4.102419515	3.733152178	4.376182002	4.030765483	4.29142906	4.050604335	4.125012116	3.927521676	4.398116604	4.358373494	4.289724829	4.038232429	4.468095395	4.395060987	4.504799525	4.34306862	4.159688824	4.387388808	4.265885353	4.235680036	4.011337087	4.321897505	4.840298421	4.164000829	4.036792556	4.382228584	4.478539902	4.290602685	4.718056848	4.486123487	4.455542534	4.184634951	3.992709919	4.182385818	4.176048626	4.270151305	4.479345138	4.268762462	4.235961273	4.301321641	4.586426603	4.144676363	4.732709866	3.982782103	3.998404872	4.492609307	4.220450882	4.206252701	4.194921717	4.419270403	4.956386087	4.236717098	4.404148594	4.088911384	4.361167474	4.389588236	4.094564137	4.700966303	4.344187455	4.411684984	4.259693857	4.107581051	3.993438676	4.061206412	4.270136874	4.283578351	4.125513154	3.985946988	3.993004753	4.264959604	4.621843016	4.219691552	4.276510588	4.409620922	4.146996712	4.220398798	4.545820009	4.348457163	4.425466063	4.551341607	4.201347284	3.786223133	4.271030825	4.215473795	4.888129918	4.380000561	4.588151064	4.122217904	4.322595462	4.296574205	4.248218462	4.860730596	4.02972026	4.282806775	4.109762643	4.132348514	4.092216169	4.223993643	4.537834137	4.140677696	4.886662462	4.295678347	4.011458473	4.568541975	4.040250951	4.333755691	4.206666875	4.064446205	4.857714714	4.699648177	3.97010567	4.211137293	4.342238569	3.872441917	4.316264213	4.354882646	4.133200547	4.332574545	4.126603009	4.394454433	4.470231501	4.185669339	4.480478248	4.162395833	4.535171161	4.153080377	4.410127731	4.413538574	4.287989581	4.340385432	4.49030945	4.146523383	4.305234507	4.35089235	4.514431369
+p-Hydroxyphenylacetic acid	4.05736231	3.86796131	4.198771191	4.138231392	4.348635683	4.181576934	3.697926818	4.218169495	4.472245884	3.956276821	2.610658378	3.900964462	4.058632241	3.682032226	4.012415848	3.744681105	4.532682442	4.634929908	4.025718671	4.332195398	4.547795103	4.197794578	4.392796683	4.384420443	4.247841053	4.083428355	4.0788081	3.92659288	4.032120458	4.294351305	3.959747578	4.061532511	4.279596467	4.091212239	4.359466736	4.183957993	3.885912461	3.440457584	4.524486852	3.669110477	4.169203488	3.622516677	4.049748042	4.023985992	3.987348555	4.355090342	4.131067238	4.483968401	4.461183029	3.880038351	3.953083862	4.303093382	4.628384687	4.091044278	4.085584594	4.382980338	3.975746057	4.615118433	4.089062713	4.047587687	4.324673888	3.907971067	4.426924728	4.063836773	4.122617289	4.267032609	4.663525461	4.264661515	4.603318853	4.381815232	4.710444473	4.055487475	4.604825553	4.481626288	4.191319083	4.622114948	4.430265192	4.113949958	4.114740225	4.503812382	4.352768645	4.255053256	4.23893276	4.552732381	3.877013224	4.119467647	4.378337267	4.075242181	4.304982009	4.427842001	3.976029968	3.871326759	3.928001994	4.188049983	4.430144934	4.18925736	3.848597567	4.172603723	4.046401582	4.075358526	4.179249341	4.11106299	4.226720672	4.139500564	4.264172098	4.423503069	4.04558008	4.525002851	4.218407439	4.18406402	4.4010728	4.741917247	4.022653576	4.172739282	4.029288338	4.357602987	4.449185564	4.166544506	4.036704272	4.227928903	4.851987623	4.54549929	4.156820722	4.760368125	4.417888527	4.137805173	4.161716362	4.659939391	4.433742771	4.437972611	4.241397496	4.159660625	4.975182204	4.280445508	4.175095007	3.973738042	4.592778935	4.346213716	4.769627035	4.016625417	4.217385226	4.159292652	4.110609323	4.314982294	4.562881418	4.395310218	4.479936095	4.320982547	5.49945148	4.011157743	4.253985193	4.123458673	4.244874436	3.983372263	4.013200286	4.121063333	4.929453452	4.52560507	4.129709121	4.341375697	4.472469075	4.048510841	4.590297949	4.667542863	4.1009301	4.27097614	4.475825216	4.427834134	4.609073701	4.334693385	4.103770273	4.400486573	4.156704805	4.30313939	4.437082614	4.034686686	4.361433342	4.658843679	3.893735867	4.821383172	4.331688869	4.102464268	4.149684354
+Pantothenic acid	4.367247334	4.483831887	4.281965459	4.201389969	4.367093307	4.12143302	4.116223426	4.455311359	4.345771044	4.339761847	4.415714856	4.577301648	4.31245042	4.200481881	4.520045129	4.079488089	4.404947443	3.71592691	4.406727743	4.481110712	4.12792603	4.741976115	3.891665182	4.362649916	3.795060816	3.895104953	4.267307785	4.149310701	4.456598689	4.464810614	4.144509363	4.549585288	4.204224416	4.023307814	4.407977745	3.322433049	4.159305389	4.241945576	4.281161172	3.605063616	4.223968995	4.362257074	3.65686753	4.196034505	4.172503302	4.352842212	4.019248944	4.133868215	4.496883345	4.33461246	4.212738878	4.429278162	4.477538045	4.461608446	4.387688289	4.45605307	3.961672363	3.894944727	4.484136257	4.284984462	4.542346383	4.435083315	4.385524588	4.315954538	4.565564798	4.927870414	4.089774808	4.292940343	4.234355686	4.414531157	4.227434152	4.336180565	4.644676488	4.375246001	4.325309151	4.086457004	4.08048769	4.480145304	4.325993583	4.395026441	3.796087812	4.230551192	4.403325775	4.335946458	4.157573648	4.152677338	4.059275786	4.333274323	4.655365081	4.057558462	4.230659779	4.374384326	4.031423709	4.089169667	4.308833452	4.457194778	4.305629722	4.547441221	4.316191265	4.511205624	4.384161141	4.752292673	4.496341379	4.303808179	4.495719734	4.261743852	4.387575654	4.329833962	4.328075416	4.309064148	3.991747011	4.162008584	4.305513103	4.645539861	4.260700212	3.997418543	4.294622108	4.403559361	4.289771737	4.349053053	4.24303012	4.060536512	4.652879333	4.360037976	4.337169958	4.423376395	3.922090058	4.297968547	4.384007881	4.217886457	4.566773336	4.627353261	4.37133688	4.500611435	4.450545436	4.784615594	4.296664344	4.088751388	4.465215779	4.648054729	4.747642088	4.295713765	4.219996876	4.698669672	4.315893022	4.458067602	4.817227593	3.933629629	4.580695619	4.578985553	4.646978852	4.58074936	4.638262927	4.257246118	4.400916286	4.463858522	4.450558697	4.4422835	4.349466063	4.374542518	5.508215221	4.636987861	4.68068667	4.437582411	4.40132205	4.178136085	4.431910677	4.382453613	4.646802468	4.622836155	4.571494029	3.967261522	4.325201427	4.271679139	4.344753321	4.167783673	4.375445703	3.873315927	4.209552825	3.69941405	4.630314885	4.594166143	4.526163619
+Pentose	4.119871721	4.219937702	4.354550608	4.294260166	4.465689501	4.250879597	4.277679997	4.278462672	4.657936971	4.128114826	4.215473458	4.160792962	4.069193579	4.316303496	4.098270878	4.13463717	4.232189782	4.331623689	4.413289683	4.350021378	4.403003927	4.151769662	4.668216148	4.295610896	4.768855099	4.518023446	4.231636572	4.409638319	4.160768728	4.334588535	4.7354561	4.311383982	4.19214026	3.909024698	4.216080369	4.006302205	4.416614846	4.15698254	4.580017748	4.31042454	4.05081232	4.111825078	4.302163524	4.105870438	3.976648242	4.34502477	4.466541671	4.171811023	4.16773866	4.329820687	4.293309999	4.24586205	4.396878621	4.249975197	4.210546911	4.480785766	4.50617367	4.306196712	4.250123501	4.199471831	4.534039978	4.235963569	4.301360706	4.396095811	4.204462535	4.36350881	4.523499447	4.31571048	4.836016385	4.249257321	4.355335579	4.606089408	4.343779092	4.390043073	4.559331338	4.446740347	4.444222905	4.834768793	4.345083824	4.422871318	4.42122223	4.337982279	4.147207465	4.311280736	4.334168268	4.224429493	4.335981722	4.406547647	4.257768948	4.45977675	4.328731126	4.430806359	4.235394427	4.251938246	4.178799861	4.315720111	4.241424315	4.647214429	4.411578641	4.644016049	4.145104132	4.306021313	4.418724889	4.244636079	4.20138108	4.533932279	4.467155316	4.407129585	4.245012444	4.343094395	4.452680978	4.464509528	4.099847	4.26006406	4.436671925	4.121763515	4.624037483	4.076161018	4.216534512	4.139958453	4.470772562	4.190182995	4.436567766	4.276442749	4.386747999	4.112255727	4.515114382	4.418888881	4.295222522	4.9308117	4.218017524	4.765391656	4.890318753	4.553737621	4.399243593	4.334164537	4.572322729	4.352859056	4.61105258	4.378584054	4.328201951	4.153073167	4.81539247	4.407779562	4.808601681	4.420646725	4.752444141	4.546169018	5.003417858	4.452155384	4.187523527	4.325115302	4.19117674	4.670860083	4.694087008	4.698875239	4.79193488	4.253359343	4.24021432	4.867837714	4.691353264	4.408002324	4.244441404	4.210238198	4.249258084	4.185131334	4.17919891	4.328089997	4.386445426	4.177845281	4.143571523	4.24560518	4.108481009	4.181567401	4.316960545	4.13784407	4.254798859	4.217586696	4.263808327	4.34668206	4.374921156	4.29050139	4.274382352
+Phe-Tyr-Asp (and isomers)	4.379156111	4.227932317	4.004176162	4.214129481	4.154740736	4.340768134	4.466498085	4.303681771	4.379938142	4.315440218	4.491396854	4.436651568	4.31590619	4.436574575	4.350766404	3.948406925	4.314086102	4.275870681	4.535510139	4.457980179	4.354674737	4.236558235	4.177595748	3.718404165	4.274878632	4.257635492	4.16849056	4.257669335	4.313065163	4.166427679	4.244440021	4.404214991	4.332048578	4.248106775	4.310693137	3.992532242	4.320209365	4.340412043	4.473040844	3.819547163	4.361746928	4.164412154	4.200483013	4.213904114	4.11518848	4.373518441	4.293502236	4.048312344	4.467111362	4.680139607	4.281778862	4.246824447	4.087680253	4.387434877	4.329440002	4.356477257	4.233739948	4.255008844	4.256774127	4.277535147	4.463307778	4.339411306	4.468078703	4.515931208	4.466491377	4.318803709	4.227502262	4.36232443	4.336244088	4.204547371	4.562732239	4.319251694	4.385613167	4.461615802	4.234106919	4.383164833	4.141358399	4.785769328	4.479756237	4.34956587	4.287002151	4.348522344	4.257333879	4.504073087	4.108382036	4.315915961	4.316182977	4.530741574	4.506830041	3.965284799	4.41712613	4.792596739	4.602594141	4.330410156	4.316099593	4.400810032	4.342201446	4.585693731	4.544985343	4.727896855	4.552019159	4.369932479	4.376947846	4.410270346	4.436935234	4.118827162	4.591438392	4.470255181	4.388563451	4.515402187	4.053751632	3.943157069	4.457779878	4.415306531	4.431574367	4.281264572	4.690607827	4.102430414	4.341032441	4.063224607	4.079544418	4.277586964	4.632199784	4.031482482	4.149513409	4.334901541	3.892749315	4.027514592	4.314948837	3.761268962	4.231934661	4.264209954	4.297219764	4.582569433	4.592493115	4.505244156	4.42985341	4.249757849	4.34534646	4.441015261	4.728023364	4.355933294	4.512004874	4.36835759	4.574413454	4.245437035	4.634240718	4.165469091	4.822346925	4.408703485	4.04261215	4.190243132	3.825264392	4.338737149	4.849095597	4.676471169	4.356126615	3.90494047	4.648283079	4.544804112	4.723229642	4.452135141	4.305023406	4.037882863	4.210850837	4.226067132	4.022974499	4.207246625	4.671045094	4.335831087	4.234674038	4.096636288	4.434848897	4.254186733	4.172721514	4.207995378	4.386079457	4.571789215	4.059207749	4.385172228	4.541536144	4.767153034	3.997265908
+Porphobilinogen	3.873927113	4.181048155	4.136767309	4.162674888	4.461157419	4.170573444	3.982546315	4.270354416	4.273039905	4.288919139	4.570908001	4.277645912	3.793927527	4.076542976	4.134035026	4.377456236	4.255352161	5.145749782	4.362922373	4.128284387	4.281163187	4.255700616	4.389500673	4.198064382	4.099758996	4.250535348	4.449570449	4.112408366	4.304340735	4.310021004	4.07695445	4.117586923	4.080296523	3.798107753	4.202380073	4.166050387	4.164065401	3.814699992	4.165492415	3.91072026	4.518137937	3.606117296	4.384786953	4.583740343	4.06432618	4.277926146	4.046541997	4.245677684	4.322047372	4.323421686	4.465878268	4.311599054	4.343216295	4.250810035	4.28129383	4.342599425	4.540885946	4.625025473	4.461626229	4.187417861	4.62484201	4.221832854	4.235719028	4.407137444	4.449755152	4.410327973	4.989324729	4.236278394	4.208204142	4.412758885	4.167296775	4.318131601	4.279654289	4.432272273	4.355548232	4.277077556	4.291611822	4.576975282	4.688588491	4.551028985	4.242067153	4.207482229	4.210452327	4.295538595	4.22182383	4.120176811	4.098075341	4.393289561	4.407305695	4.486272511	4.40262124	4.137285345	4.172125889	4.230774203	4.3444091	4.453885748	4.470691472	4.212433886	4.47019463	4.275877117	4.057396632	4.445322715	4.166119238	4.225532267	4.260620943	4.649177611	4.241158703	4.35311746	3.986270993	4.497736839	4.187863765	4.381269427	4.406922014	4.27303819	4.217842802	4.068648775	4.634413499	4.346050823	4.110135105	4.275678776	4.47166599	4.134919636	4.535103537	4.734691106	4.397031287	4.412495201	4.475282165	4.33755279	4.3776055	4.686904646	4.498734391	4.476378645	4.455380185	4.449074039	4.324208009	4.365883484	4.436777233	3.435033177	4.398008961	4.359481703	4.40575705	4.160172614	4.482901445	4.448295006	4.517324818	4.333445124	4.45993167	4.235318607	4.644306052	4.420501728	4.284397738	4.4430976	4.319779576	4.336040731	4.626692199	4.454550188	4.401833974	4.20803863	4.264486702	4.626944765	4.449969012	4.169323882	4.437123299	4.522648764	4.470288321	4.792206286	4.488967708	4.574836461	4.660166616	4.244194973	4.46980505	4.398515307	4.331418009	4.28136673	4.3648762	4.444910178	4.562721827	4.369843173	4.380710633	4.479089002	4.347467684	4.361606999	4.640743992
+Pyridoxic acid isomer 1	4.264819199	4.103787627	3.887146735	3.856185626	4.602856679	4.069685985	3.957622391	4.202148172	4.155964515	4.112236976	3.975255063	4.29219003	3.844729789	3.909667528	4.355590357	4.112186714	4.228109216	3.958438437	4.048373376	4.650212892	3.614607712	4.761749962	4.421921703	4.285466177	3.739609538	4.289163317	4.276782792	4.08700669	4.456312491	4.25967544	3.674610753	3.750833528	4.218934161	3.717938625	4.700949901	4.436243606	4.439237041	3.667646637	4.037174771	3.562816335	4.492597661	4.228232857	3.882085275	3.940136128	4.09656269	4.486018766	3.870279224	4.344156893	4.691412898	4.831949863	4.235091057	4.557447407	4.130417251	4.486144176	4.438607866	4.180773629	4.351686238	4.369726061	4.364481128	4.321247731	3.939037088	4.670810347	4.448168121	4.175271855	4.539397483	4.466687092	4.316178864	4.325638829	4.10347642	3.865998703	4.823856061	4.26464455	4.486019481	4.221542536	4.237028419	4.169899394	4.179547984	4.132325119	4.110391733	4.27014303	3.972445983	3.953368565	4.236628801	4.402763057	4.125805881	4.202656347	4.174005287	4.292596793	4.682159817	4.084197395	3.754464879	3.937341215	4.188266783	4.363257434	4.470785172	4.343701563	4.201280383	5.795654058	4.541553693	4.25722027	4.503431163	4.693042574	4.330434909	4.473568376	4.524739255	4.207236457	4.457168421	4.251665114	4.368422561	4.104339925	3.976649324	4.109056165	4.405195926	4.314572869	4.285596158	4.244030854	3.741179095	4.16170832	4.418902168	4.258469754	4.455772322	4.69269206	4.337773791	4.136907686	4.512565697	4.271876865	4.312526113	4.227665455	4.591549696	4.108779405	4.351904667	4.059870789	4.171731625	4.442439639	4.407173946	4.488694963	4.357501068	4.309730593	4.46297114	4.35404029	4.158410862	4.141364494	4.770041072	3.921049558	3.938507514	4.348566645	4.424484274	4.169944189	4.2041828	3.945854367	4.310445112	4.312146907	4.446034954	3.780346245	4.029180746	4.197413711	4.076096457	4.225577482	3.814738211	3.986999692	5.123458608	4.085895748	4.24649997	4.52217256	4.336618661	4.635701052	4.600673151	4.481214623	4.569517367	4.371816058	4.581913598	4.237584798	4.284817176	4.217788424	4.584269736	4.079932532	4.109106187	4.266889125	4.167132899	4.190732525	4.307299534	4.343830247	4.434036564
+Pyridylacetylglycine	4.042991845	4.21032699	4.099646284	4.309022212	4.386012889	4.398878593	4.195925543	4.385432396	4.030210987	4.415859504	4.362366845	4.448932883	4.226969951	4.045274167	4.216427591	4.260473293	4.236345036	4.112286095	4.252136083	4.395046014	4.15288747	4.37100491	4.104235233	4.255684221	4.064337793	4.070409927	4.382614505	4.295542132	4.489714707	4.34505446	3.800032964	4.195880016	4.380279169	3.914009556	4.258167038	4.340718693	4.30839512	3.959208081	4.47164672	3.928025576	4.475867298	4.352749288	4.009209356	4.32895183	4.247008497	4.455641963	4.296864467	4.366877024	4.377557057	4.32165334	4.138156381	4.437185501	4.619823482	4.560737277	4.440055204	4.12522324	4.471238641	4.518166048	4.503480461	4.328339555	4.371554151	4.315219104	4.542337389	4.503182762	4.607558678	4.422271235	4.345219565	4.483151752	4.158919228	4.69752083	4.417843095	4.403220444	4.328740626	4.598514129	4.405837148	4.240850916	4.234039254	4.180140233	4.389289789	4.54881315	4.115922636	4.344072521	4.259365322	4.314701951	4.37200863	4.551560419	4.307100349	4.22714068	4.471541133	4.351771423	4.728102573	4.250562271	4.270256349	4.330308639	4.572226856	4.491542024	4.383985047	4.338460212	4.625564988	4.509122541	4.227242652	4.29799515	4.470676279	4.5748393	4.387221405	4.306126752	4.56338414	4.381149817	4.36853998	4.331051703	4.051344812	4.146306333	4.371347065	4.380367318	4.20837015	4.11731501	4.272920081	4.228597819	4.310783714	4.519180413	4.690801474	4.38313131	4.625963566	4.245021569	4.485415953	4.366597015	4.131922485	4.15041966	4.338845	4.023274266	4.487896215	4.119189963	3.777620854	4.629820138	4.431361796	4.357124988	4.374066385	4.35103391	3.809224093	4.185979168	4.525742517	4.184597694	4.201596689	4.470285463	4.405949718	4.423398925	4.501812832	4.064266688	4.181762332	4.430002781	4.405850129	4.531333018	4.402607901	4.087334498	4.56899762	4.408212531	4.222787827	4.393317483	4.17858613	4.385807332	4.640097609	4.405474231	4.370818488	4.341298318	4.584067096	4.403255979	4.495063791	4.193452212	4.600589925	4.479885141	4.578150087	4.180420451	4.488254561	4.385279377	4.474134903	4.431225358	4.496193486	4.29825967	4.5248521	4.220961078	4.70252771	4.704379463	4.584008587
+Pyrocatechol sulfate	4.452942268	4.281094021	4.239741313	4.186333009	4.060465931	4.282089235	4.098804246	4.218382543	4.560716274	3.790356495	4.255926391	4.357877449	4.122079856	4.128600347	4.329101172	4.172429473	4.213921643	4.446184688	4.377532675	4.430559695	4.353444407	4.229803339	4.569526967	4.147555959	4.536912291	4.484772013	4.117851592	4.07894434	4.346167509	4.23989747	4.342622862	4.14501768	3.97815995	3.924294079	4.217068517	4.117804164	4.420189864	4.309973611	4.647461775	4.094548645	4.264716063	3.841567588	4.14651541	4.210736803	3.947304993	4.461308418	4.217984476	4.11769865	4.283273069	4.243818106	4.238755132	4.191104128	4.269170078	4.309801813	4.072865665	4.395226389	4.38234509	3.821174502	4.247200872	4.555804777	4.529913421	4.436393623	4.326217697	4.155658749	4.490483506	4.284693871	4.538235021	4.387158416	4.497050524	4.29832622	4.620718952	4.345991941	4.33624304	4.419431838	4.41985945	4.37740988	4.360086886	4.793473401	4.301337244	4.226587796	4.421730694	4.202872482	4.161752874	4.23443884	3.906884932	4.133233616	4.211327461	4.448421089	4.469381648	4.458506426	4.405768745	4.514945691	4.190574076	4.209055099	4.193731885	4.218487555	4.00834538	4.434380239	4.452833297	4.575112292	4.213779599	4.39990054	4.325718968	4.278140379	4.164449135	4.445398465	4.435497224	4.302743933	4.26356807	4.534303115	4.302440982	4.373890358	4.550625771	4.122333175	4.47011902	4.232206978	4.552186032	4.042350903	4.241909864	4.045684994	4.445092697	4.181007781	4.395192068	4.336078545	4.418438893	4.234701687	4.385299036	4.3658378	4.142063581	4.793846239	4.233819573	4.574474674	4.61406951	4.580705947	4.59647548	4.180978965	4.347278883	4.299974391	4.970936326	4.396895975	4.54210523	4.206704428	4.690032175	4.355108593	4.728064586	4.311681713	4.696468324	4.435072949	5.013804122	4.39027052	3.998090741	4.14588842	3.956809967	4.54205792	4.465166163	4.452902965	4.786058184	4.185581116	4.003309395	4.768004424	4.72720122	4.216698377	4.182351566	4.234124847	3.966746246	4.105529851	4.024941215	4.468606074	4.407870066	4.430394972	4.074229144	4.215413018	4.173349378	4.337385783	4.097998022	4.07731427	4.172790598	4.420439902	4.128882577	4.261934051	4.412189637	4.329814223	4.230007965
+Pyroglutamic acid	4.013842815	4.188312874	4.202476277	4.209444222	4.246487149	4.184347049	4.091154917	4.047518309	4.407469367	4.146465942	4.098654742	4.211437065	4.11483148	4.039582951	4.142495944	4.083169719	4.209294408	4.154260011	4.406318949	4.399642084	4.117807919	4.2047482	4.786186945	4.235600842	4.557513462	4.317404582	4.257847969	4.274328402	4.196528587	4.201391692	4.25917282	4.093610526	4.135677618	3.89094674	4.232711587	4.233675003	4.271068353	4.116743137	4.25586463	4.205877026	4.363468736	3.877112761	4.141461721	4.602344318	4.06105723	4.16605457	4.216089324	4.263804794	4.2932128	4.199912886	4.102885027	4.164596806	4.419578783	4.162636691	4.224613953	4.394520095	4.595545205	4.079658622	4.027507872	4.184902297	4.590981971	4.202962735	4.15196659	4.352261584	4.188161991	4.33846269	4.357706348	4.150041743	4.404670134	4.225231361	4.583043227	4.349888874	4.218207382	4.317227536	4.291675442	4.24037171	4.281911603	4.384953942	4.449188443	4.396245426	4.293884735	4.113952058	4.216665167	4.138714952	4.410723129	4.189034919	4.134110711	4.464513059	4.374130687	4.37695277	4.455034222	4.529323888	4.149616353	4.276660107	4.204749302	4.353621671	4.067349137	4.499644346	4.493029964	4.415227647	4.296063465	4.121987526	4.428202149	4.287082326	4.131199191	4.38198089	4.427605165	4.261986508	4.13418033	4.182910308	4.235844747	4.306820558	4.327048223	4.01607882	4.328466836	4.108020647	4.402214491	4.099190553	4.323499468	4.219547908	4.573692466	4.244233446	4.266409881	4.206343294	4.451648795	4.193972421	4.403388718	5.412193964	4.362064414	4.522796297	4.233366906	5.721490134	4.481957146	4.36856755	4.41061672	4.113086704	4.515517156	4.143517552	4.763330773	4.449634674	4.308078296	4.055880808	4.648491419	4.139100169	4.449903925	4.125578133	4.634972207	4.28957406	5.056631706	4.176783229	3.999993022	4.330930497	4.122089452	4.204084943	4.406196446	4.386170727	4.357840767	3.841891448	4.173465971	4.536408327	4.708647365	4.327946659	4.178730197	4.334587901	4.209925843	4.126995141	4.120913487	4.32686551	4.423143656	4.215670777	4.173833466	4.367713845	4.233705443	4.108685965	4.212770105	4.210922823	4.245704624	4.389884026	4.202785829	4.220507092	4.329617796	4.428668419	4.342312715
+Pyrroledicarboxylic acid	3.854579114	4.059364419	4.426634009	3.763358298	3.828248673	4.317047209	3.653239518	4.111334911	4.777541613	2.622717807	3.677787331	3.408444104	3.762430308	3.037436447	3.787293714	4.069635086	4.238515185	4.261964146	4.274529508	4.165879474	4.37503895	3.263420848	4.931663419	3.358254306	4.587461819	4.691596125	4.285182752	3.821239459	3.537697775	4.359533441	4.786093202	3.861779654	3.342007118	3.362664867	4.027628354	2.736417731	4.494857717	3.095008545	4.582017749	4.394177721	3.999205283	3.591238846	4.608953614	3.920741146	3.967034181	4.6579082	4.277916818	4.267594064	3.918868237	3.71440331	4.192358479	3.523575342	4.12407591	3.880367189	3.933289044	4.267696039	5.039733374	3.970872993	4.309639824	3.60353218	4.424784465	3.731856439	3.929041828	4.223397639	3.640394033	4.800906563	4.535811871	4.184077072	5.142957315	4.656231545	4.519334234	4.686885134	3.851437572	4.240032633	4.581950141	4.542876815	4.010406141	4.859471421	4.377173938	2.972977143	4.371862588	4.355159769	4.047843455	4.147332046	3.416652185	1.329789387	4.213418972	4.953308754	4.490477118	4.406039747	3.640817037	3.705879148	3.897129282	4.31138347	4.163960075	4.300168507	2.723831499	4.56932769	4.724611784	4.452748386	4.174484931	3.696974094	3.664942173	3.799775746	4.054642892	4.207904352	4.214112617	4.700356179	3.892409252	4.538983165	4.342201507	4.5692299	4.550031042	3.969627003	4.258433595	4.424413206	4.507690199	3.705676361	4.47922391	4.066068482	4.077938823	3.570837788	4.309784225	3.723210713	4.149492213	4.139991864	4.821173146	4.69416412	3.968458101	5.100034062	3.814516819	5.027327444	4.852634907	3.462003239	4.249748147	4.275777659	4.536632409	4.429400869	4.734176044	4.698283326	3.947454229	4.08947485	4.901733262	4.476970558	4.973645733	4.341417189	4.468495562	4.491827043	5.394516232	4.465347369	5.031729314	4.054094909	3.330805759	4.798448498	4.534364455	4.778212618	4.875325796	3.91753572	3.714145477	5.052434824	3.992669252	1.87851345	3.862180586	4.1225882	4.000996516	4.057040543	3.432638137	4.374123325	4.381139269	4.314721512	3.247179474	4.245774059	4.346498136	3.983524123	4.643219212	3.092427604	4.023887592	4.04184372	3.609924791	3.361971531	4.300861991	3.383012094	4.490839591
+Pyruvic acid	3.2294447	3.843605903	3.555714319	3.766176294	3.9850185	3.911799496	3.761245558	4.053891494	3.703902512	3.956699772	4.045294524	3.587880766	3.67423758	3.570043632	3.887100829	3.71025496	4.214226161	3.957779199	3.976196323	3.919245818	3.843025872	4.042436904	3.80446762	3.746318817	3.389486364	3.660104216	4.293777969	3.739373575	4.305703748	4.229059796	3.561759746	4.167141526	4.060358412	3.627207116	4.004860017	4.018798122	3.95382979	4.96055597	3.888572435	3.459311038	4.045783288	3.885893624	3.948278672	4.03136454	3.731009619	4.032480575	4.147974155	4.087402319	4.349814369	3.897689375	4.231372515	4.064129562	3.985308254	4.112122315	3.705466047	4.160780936	4.041754141	3.883258836	4.211096957	3.965846892	3.978731775	3.898213623	3.931016783	3.725286156	4.073220289	4.556007083	4.138106033	3.988883399	3.710231178	3.870261169	4.205405747	4.115582199	3.97203181	4.118544271	4.060153378	4.026814738	3.685109799	4.230371942	3.9867026	3.853026494	3.562693776	4.33315937	4.040134597	4.153041493	3.822209283	4.199282077	4.031680137	4.030984531	3.866695239	3.855035696	3.96170596	3.906239378	3.883787689	3.733800144	3.881230102	4.32748352	4.294087386	3.960115328	3.863012886	4.142489651	3.899288315	4.147714565	3.794032874	3.930106936	3.767974951	3.795401965	3.951157827	3.866192504	3.929857887	4.274195794	3.670991126	3.629715859	4.067656673	3.923321806	3.869677545	3.92676383	3.895299561	3.894855792	3.87907668	4.325806777	4.167930503	4.119907612	4.21017052	3.906369681	3.788762928	3.842935054	4.294224555	3.903768764	4.124530821	3.861607166	3.858652364	4.055664243	3.856563933	3.868157041	3.850977152	3.920151209	3.942328236	4.165617303	4.437698708	4.048982673	4.066357319	4.160697288	3.3972272	4.221227172	4.002245973	4.07971399	4.306162859	3.721016847	4.194464611	4.09022797	4.040569547	4.016677626	3.957898676	3.942939736	3.833773778	3.947216555	3.795651844	3.894276439	3.815415279	4.017282735	3.930370386	3.991492216	4.081504688	4.137284074	3.950676482	3.785027417	4.143087459	4.324116605	4.316397611	4.039188003	3.69557932	3.973950535	3.898082144	3.758508068	3.877212845	3.717605553	3.943230856	3.916129555	3.943488816	4.157750248	4.109323435	4.003650254	3.882996846
+Quinic acid	4.128022579	4.168760741	4.295170907	4.533187887	3.685546068	4.459419655	3.288560982	2.478387705	4.609045176	4.589248893	4.264874894	4.131776602	4.306133559	2.884534579	3.981475827	4.290301655	4.255466321	3.66759262	4.386240402	4.35377852	4.470196854	4.269261907	4.690219256	4.348301322	4.760091628	4.564911913	4.277410867	2.514187419	3.871439564	2.401970428	4.732005274	4.454358888	4.251352852	3.703407249	3.003091342	3.757674808	4.578727258	3.207569678	4.434107243	4.307125905	3.873225155	4.442626052	3.227629373	4.218743321	3.700804891	4.46132076	4.167095711	2.559844916	3.236934993	4.559719333	4.152463835	3.938745035	4.121693323	4.347113499	4.48769076	4.299635646	4.482480627	4.130994885	2.354327183	4.372537506	4.576020376	4.295298528	4.341087842	4.405203089	3.645970766	3.563584543	4.10409149	4.497579246	4.865082063	4.183718797	4.830931412	4.599137016	4.436283523	4.570429661	4.428274316	4.509338764	4.281873073	4.95629524	4.150018113	4.326603438	4.54183606	4.576556172	3.833419551	4.788645529	3.874043217	4.203214173	3.997906628	4.514788628	4.664222711	4.680167071	2.962311372	4.2753686	4.358198121	4.75751362	3.521918157	4.395425362	3.683085602	4.754968551	4.241310366	4.879172582	4.334200589	3.842363883	1.81295007	4.151322673	4.177687869	4.516878544	4.689843848	4.524157969	4.251486879	4.751241149	4.3993775	4.526590473	4.310426245	4.391614593	4.529305587	4.205538868	4.565822509	3.718330078	4.344941994	4.409662578	4.626989004	2.99256157	4.585895833	4.419101295	3.352960248	4.235866272	4.533961908	4.257714551	4.292380258	5.072789857	4.20546342	4.64915713	4.975216311	3.815103487	4.712280677	3.147665665	4.415998726	3.560563395	4.761358965	4.210108471	4.600317877	4.394180748	5.051862866	2.243739801	5.051576727	4.43622963	4.996038263	4.337334063	5.188803906	4.63123598	4.007778902	4.403208958	2.350875284	4.577332893	4.569936968	4.562652643	4.756893046	3.814785962	3.310757607	4.973969502	2.985531007	2.946014739	3.264690876	2.841876292	2.914897877	3.757722984	1.217098255	4.217605035	4.450511087	3.327658004	1.667391826	4.501886858	2.456828173	4.640039086	2.567376572	3.284486362	2.302849371	4.489767625	4.252573554	4.057719476	4.095065603	4.031562868	3.91706933
+Salicylic acid	3.925518082	4.035195971	4.5883271	3.847884613	3.695890564	4.100362812	4.158632572	4.002481235	3.648724074	5.823615583	3.769767338	3.415179194	4.219493821	4.86066326	3.347440671	4.055732504	3.023362123	2.536248816	4.21241967	3.716968204	3.487607924	4.264724228	3.360201611	3.664865648	4.470893181	3.491812176	2.953202863	4.047609223	3.157043077	3.083276313	4.095700175	4.5559707	3.734333775	4.028777085	3.093673202	1.444256034	3.099840132	2.801124401	5.137744645	3.827829519	3.57803436	3.260438716	3.193100994	5.509455669	3.205288246	3.283103731	3.345729541	2.92740373	3.167156178	3.41093249	3.398235016	2.303975215	4.155495144	3.446519964	5.204929441	2.796690621	2.358265196	4.189447187	4.97979158	3.42623018	3.866853177	3.18358818	3.705148602	3.133948316	4.024278085	3.14078385	3.597403714	3.712374012	4.674007316	4.765613289	3.918148547	3.557964947	4.385415488	4.133747631	2.55548391	3.074524137	3.431348839	4.492914216	4.202071133	3.495335135	3.967792187	3.217560367	3.156421888	2.810789538	3.363505468	2.850465711	3.591907073	3.14452569	4.146763047	2.486982493	3.268661585	4.782400902	4.28960336	3.621119394	4.034275993	2.752368019	2.932808434	3.234499307	3.069526304	3.900218887	3.179726265	4.894320537	4.267031816	3.697107945	3.473474581	4.087165274	4.102824906	3.473900212	5.288672554	3.72875648	3.745443367	4.428919726	3.948154133	3.774784129	4.272672814	3.946919194	3.96680245	3.259699189	3.03068318	2.559535824	3.664928793	2.846839322	3.473221379	4.113499328	4.409442284	3.861618963	3.539470123	4.517628785	3.986443681	4.237410931	3.184097302	4.003168096	4.847979347	2.79880742	3.335411274	3.444641282	3.844077484	3.993723664	3.528890153	4.54719652	3.85537092	2.99748052	4.245642544	4.029724291	4.146009191	4.239040747	3.995450891	3.964939957	4.035283383	3.193018683	3.022493223	3.500831612	3.737490371	3.86367482	4.566501818	4.106954951	3.657577566	3.809355699	4.021846494	4.267287531	4.674386362	4.309696625	3.650610964	2.916432599	3.422667166	3.056954892	3.489730344	3.311029341	4.05815664	4.082048214	4.184269525	3.558799239	3.185054421	3.420641151	3.904303363	3.73329128	3.738333835	2.359633687	4.000295019	2.782454862	4.045779722	4.275853474	3.868478396
+Sebacic acid	4.298555268	4.316858535	4.387094407	4.026013055	4.516984982	4.547072723	4.282560639	4.670899734	5.017336121	4.563748127	4.553187929	4.346599872	4.261236226	4.378770052	4.542229999	4.491316482	4.413607967	4.651304602	4.428966572	4.665731364	4.245685996	4.988373031	4.405413172	4.257716618	4.315631146	4.706686729	4.108902479	4.2357287	4.481226924	4.467081517	3.928407937	4.19931723	4.398839515	4.186042285	4.358087765	4.09499758	4.494340852	3.749516871	4.599855351	4.327760827	4.288708933	3.627599004	4.087643961	4.262129304	4.530826915	4.563930328	4.224525709	4.461182329	4.47916709	4.789513778	4.405070067	4.422549994	4.402651381	4.623782724	4.614527744	4.448409677	3.84157317	4.557315869	4.400956333	4.417914886	5.026830525	4.300994082	4.361824305	4.486165102	4.561142729	4.707734755	4.837446902	4.5223813	4.323099623	4.424828039	4.712575316	4.469480349	4.684188393	4.510145229	4.771669607	4.334306898	4.174608134	4.33760734	4.498937684	4.798892867	4.221297407	4.29301081	4.546123748	4.582348037	4.350395865	4.309700108	4.581973598	4.340437115	4.494844122	4.148700028	4.371509884	4.26766615	4.725835844	5.056952271	4.736886676	4.602653547	4.223366428	4.308148897	5.07037142	4.951851542	4.480412831	4.681173361	4.54094933	4.665003005	4.449876138	4.8753044	4.62959568	4.30576659	4.762041403	4.672347447	4.207255542	4.227813115	4.411994843	4.700513714	4.672484549	4.539954799	4.209507941	4.273936188	4.727028085	4.684662705	4.913020345	4.574709256	4.268849413	4.538584409	4.967562478	4.428501974	4.354777856	4.563733674	4.155158823	3.961840024	4.425254906	4.483130973	4.57515467	4.234613955	4.37584757	4.188007471	4.658944933	5.000679498	4.273578987	4.746413745	4.501040047	4.739362016	4.208149194	4.547150173	4.439019594	4.668770636	4.984581049	4.740483592	4.651999841	4.336164594	4.290369822	4.200108987	4.28154867	4.260287805	4.468531839	4.369895939	4.684927562	4.134826991	4.097824073	4.646122812	4.610300162	4.463753404	4.479189993	4.497785148	4.495440985	4.248585163	4.675045099	4.755728353	4.864248932	4.755550339	4.440132536	4.468152889	4.235826268	4.05616641	4.561905501	4.759717692	4.401025762	4.512930545	4.512006366	4.880794684	4.335057688	4.650956667	4.544485632
+Suberic acid	4.283357894	4.521645928	4.159624866	4.125570405	4.452634104	4.53542272	4.099827742	4.381655452	4.351379191	4.424450713	4.46091251	4.02922461	4.071142157	4.219656604	4.314138133	4.422525911	4.301566401	4.702656971	4.221069832	4.408334443	4.618071858	4.604806366	4.474656029	4.518038557	4.449238781	4.379907286	4.180994998	4.24743405	4.323730427	4.230315656	4.065658453	4.215773586	4.017466815	4.021412937	4.337847427	4.207433299	4.500680389	3.986565698	4.34660985	4.413725123	3.718601747	4.04859078	4.305140761	3.918934467	4.433824104	4.095601961	4.338914485	4.558247614	4.251144575	4.586909006	4.429677472	4.145296378	4.286177418	4.387352863	3.739471886	4.517958886	4.0888315	4.38195026	4.163649178	4.127921884	4.446732967	4.127805755	4.327475574	4.18607893	3.780536407	4.255501014	4.810679271	4.143086489	4.336259615	4.090909391	4.64632557	4.241134282	4.638210027	4.594096662	4.458397522	4.24102841	4.08455917	4.274537248	4.53499753	4.839944827	4.082757564	4.091058902	4.498809516	4.149499948	4.650827377	4.505248625	4.316351258	4.428941768	4.42095798	4.482573305	4.615800502	4.471119379	4.085379987	4.684071044	4.605139274	4.57388834	4.11184204	4.256323914	4.427305825	4.405496322	4.416475521	4.079785405	4.621433862	4.56053546	4.224083556	4.182786195	4.424640676	4.217595923	4.39235046	4.268952132	4.198375976	4.20385148	4.796664784	4.466524665	4.290878924	4.430714146	4.643137724	4.219308308	4.689338882	4.633036853	4.910510683	4.227852375	4.329125735	4.486979266	4.471815393	4.758771852	4.595374643	4.578410022	4.468391436	4.483679958	4.289919674	4.455207449	4.545546844	4.820239703	4.233971613	4.405340393	4.386853073	4.759883447	4.473540717	4.48025737	4.14554037	4.208657553	4.248730203	4.630179802	4.461024268	4.473196933	4.999889118	4.529494274	4.789214186	4.467935305	4.338446917	3.986306592	4.289727745	4.240604933	4.320078038	4.579158859	4.495738561	4.294238643	4.386724192	4.761007734	4.72756778	4.521800213	4.295974777	4.839379318	4.572440585	4.919904931	4.601706443	4.172027387	4.506486466	4.663169002	3.926062879	4.144213768	4.043683878	3.879728396	4.459115581	4.381787149	4.058095437	4.502549607	4.342747471	4.839935036	4.511889823	4.809278489	4.691557399
+Sulfosalicylic acid isomer	4.724542627	3.968790602	3.9465924	3.560990024	4.320034402	4.480640221	4.211068943	4.034459114	4.629955847	4.300503931	4.297629557	4.672109302	4.421392738	4.309183112	4.3052094	3.795517328	3.950070377	3.782221441	4.317349501	4.646520241	3.973993945	4.329854558	3.850695754	4.013830242	3.930330096	4.027441334	3.877227437	3.883969386	4.522357155	3.975774901	3.248754713	4.362800427	4.536878079	4.101913236	4.77923668	4.034839629	4.020783746	3.433093634	4.738648985	3.870442402	4.216698732	4.152979546	4.022790993	4.297088453	4.418675188	4.673908706	4.044239008	4.322499023	4.801396418	4.62967226	4.176507216	4.517129681	3.73704683	4.848514015	4.660950017	3.945784036	4.389369102	4.153686829	3.88791022	3.927724935	4.253282555	4.52292424	4.193003236	4.255385677	4.18172858	4.033752325	4.435635876	4.02604779	3.846012264	4.404074226	4.738315977	4.624524968	4.3419335	4.214800638	4.061083417	4.10067569	4.174586914	4.451261804	4.021541317	4.048840167	4.72466035	4.318190951	3.673542728	4.644850889	3.646875009	4.524099979	4.52159815	4.090952401	4.655446127	4.185936651	3.773032324	4.248810329	3.92861717	4.386831145	4.393411947	4.778395497	4.171041974	4.819762562	4.502462309	4.314627103	4.615983815	4.770565665	4.482510736	4.311415049	4.231913712	4.548893069	4.291913059	4.26960026	4.475223938	4.420191615	3.552362493	4.107780235	4.728471821	4.570217399	4.23893534	4.127303943	4.010883309	4.179153933	4.476568742	3.523473422	4.719970581	3.95387306	4.430623338	4.355131195	4.196484174	4.10989053	3.890350787	4.393069198	4.814095436	3.205246154	4.535037207	4.447569237	4.027486128	4.231447097	4.794761849	3.991451039	4.406278605	4.029068636	3.624360737	4.005769388	4.588634263	4.53104739	3.928741906	4.175914676	4.247618677	4.511275985	4.36383847	4.267336563	4.321921699	4.15651223	4.513588626	4.338971289	3.936087508	3.597933115	4.359283063	4.434161275	3.774623674	4.181390084	4.257746381	3.911062891	4.346541481	3.95663675	4.551762007	4.266643627	4.050336669	4.015825144	4.359807909	3.881123049	4.586744167	4.67928259	4.481356923	4.488949266	3.994400651	4.410206236	4.291927033	4.175443972	4.144767527	4.532649726	4.53561743	4.655785439	4.756255765	4.138518618	4.067452526
+Taurine	4.294955544	5.143374302	4.525364632	4.821052287	4.544508368	3.999298113	4.82623719	4.655239659	4.007468063	5.042936201	4.800154513	4.461322603	3.569861462	4.128042581	4.557499728	4.500319644	4.528352909	5.092530231	4.893367499	4.182412771	3.986501365	4.165662459	3.628624479	4.708126207	5.135750355	4.110263668	4.086133064	4.531039991	4.189118535	4.084436173	4.622734314	4.16104834	4.213809356	4.438001434	3.47844618	4.588485467	3.652346354	5.138491471	1.593821865	4.037974916	4.137795085	3.329748499	2.840310804	4.287876054	4.365351502	4.038795083	5.152233452	4.081949755	4.13801078	5.042392273	4.266523139	4.253489396	4.379992393	4.821439809	4.421164397	4.749909843	4.483011559	4.041890017	2.410288674	3.591739617	4.866831712	4.039157543	4.324237435	4.426433733	4.691644036	4.191053008	4.758601555	4.231683333	4.036473759	3.536078349	4.610679686	4.378320044	5.031716857	4.314092512	4.358920266	4.320681528	4.251428702	5.21014401	4.578010211	4.718210628	4.606296091	3.683189262	4.21168305	4.905828758	4.769925256	4.608147209	3.87726102	4.599165163	3.570251787	3.315029244	5.387072061	5.086381807	4.349839286	4.240439698	4.663546514	4.69925422	4.254972781	4.550255365	4.843803005	4.8178866	3.489131739	2.199231921	4.775987476	4.184231696	4.557785095	3.962891076	4.844678949	4.266447217	4.511472418	3.996559151	4.218533622	4.59452921	4.91335686	4.599332044	4.857214361	4.1408353	4.032985757	4.560522225	4.519846666	4.222809316	5.620030868	4.652830956	4.817966075	3.937079218	4.543560004	4.458181305	3.92304048	2.315561606	2.842205252	4.503857575	4.317899609	4.362754352	4.509943161	1.917028675	4.500265086	1.863361312	1.644145369	3.952728999	3.987847726	4.571917268	4.318482165	4.551073115	4.186278347	4.396529354	4.474917091	4.289063232	5.137503905	3.09931886	4.093108458	4.044406253	4.378755372	4.309870834	4.604652026	4.3105238	4.749764547	4.710284261	4.147436658	4.375819665	4.11383333	3.728735275	3.222442547	4.540922996	4.662862059	4.242657588	4.438342016	4.419668435	4.044139411	3.068401905	4.106686583	4.714052116	4.577833534	3.8629837	3.297803234	4.486835108	4.583493207	4.401218176	4.424595644	4.390711436	3.720404002	2.364132049	4.298145835	5.225412044	4.742826254
+Testosterone glucuronide	4.292437346	3.467556126	4.325042578	4.306861676	4.589207976	4.010065624	3.949479485	4.634697877	3.934808838	4.273896385	3.856351858	4.38023644	3.695799496	3.976266006	4.554130733	4.363478091	4.476691092	4.493874877	3.898166621	3.745816908	3.833326823	4.463233637	4.139324119	4.577328372	2.574687117	4.513755035	4.465354	4.520254029	4.474550595	4.424517577	2.033125636	2.466263188	4.697006892	3.100724052	4.063739123	4.503641671	4.395068945	3.951331034	3.750355215	3.574701886	4.504581687	2.705226767	4.145326613	4.187153079	4.250541599	4.592006579	4.229260483	4.314234237	4.113101324	3.301270983	4.359257982	4.779536197	3.60330204	4.140623902	4.407982009	4.219738119	4.364364573	4.414975135	4.297006939	4.716728042	4.303885101	4.650848616	4.264969087	4.491364822	4.369311616	4.627652424	4.391710237	4.128255916	2.924695463	4.795384375	5.260365012	4.581156354	4.395147594	4.620026202	4.613989274	4.328765568	4.322224258	4.252128025	4.598959018	4.649659639	3.895630416	4.481670482	4.702051285	4.16886765	4.34610054	3.568323265	4.069798778	4.209275538	4.431615524	4.687757067	4.01912921	4.359695115	2.869343304	4.352794617	4.623338035	4.596567236	3.933727633	4.172031843	4.937413858	4.288068161	4.582754845	3.982000358	4.198973015	4.478457098	4.306073754	4.509899751	4.555597879	4.581611701	4.441428589	4.53316839	4.427418504	4.392911651	3.919683303	4.510679713	4.605028159	4.572647621	2.512192311	4.575136155	4.348264046	4.515482365	4.764314309	4.690527967	2.184745748	4.715273163	4.931993991	4.722764649	4.057121476	3.399040484	4.077208661	3.71522178	4.617477343	4.037489808	3.644872636	3.856057428	4.291863346	3.512330504	4.103837527	4.180462506	4.158161118	3.711250731	3.643544106	4.35712392	3.100844566	2.372174268	2.411561389	3.833347686	4.540534372	4.063370472	2.441882068	4.068253188	4.271473933	3.884488575	4.293512512	3.640573307	3.898178329	4.297704998	3.060350268	3.610245855	2.306670586	3.706141431	2.702803325	4.516497727	3.776639433	4.725472316	4.544972359	4.297896403	4.02148345	4.222998687	4.267865792	4.296510999	4.670306816	4.162256644	4.480804767	4.188796572	4.631827454	4.233203407	3.989416355	4.854903603	4.491458154	4.399174537	4.011308592	4.250233781	4.269353315
+Tetrahydrohippuric acid	3.409692231	4.76682715	3.407598479	4.522244489	4.296404399	3.764092383	3.774824162	3.808102913	3.432094679	4.446872148	4.445913188	4.281855767	3.658976449	4.10742413	4.782742283	3.902947178	4.352986917	3.922518416	4.792640591	4.7130064	4.775549554	4.314276383	4.524298603	3.266369759	3.316867231	3.98703248	4.350958894	4.834671632	4.183090859	3.476357402	4.674144362	3.979174548	3.129741437	3.711235728	3.953804935	3.729236411	4.806873148	5.140741291	4.910238703	3.647228472	4.162891616	3.91656121	4.417539751	4.538472946	3.241557054	3.778427546	4.411022606	3.224452512	4.284461804	5.186691827	4.972021339	3.916100173	3.124347515	3.978409859	3.583779397	3.741257545	4.567627453	3.221242537	4.326710362	4.370758252	4.383634482	4.572763006	5.427828111	3.642881081	4.977837767	4.311901247	4.124769879	5.292343344	4.450814633	3.961743137	5.431656591	3.346076037	4.694419448	3.781447914	3.440547537	4.140770166	4.664812253	5.533925973	4.812596681	3.411608069	4.302627273	4.312603387	4.637764867	4.409915505	4.8176685	2.779529007	3.290418053	5.212260715	4.450939604	3.748090882	4.448896477	5.261515762	4.284525636	4.060230264	4.145918825	3.915938565	3.716325244	3.840843193	4.40379273	5.056169973	4.340986763	4.491933016	3.272632794	3.83623808	4.507029539	4.16881219	4.470906565	4.168871373	4.576624797	5.060451469	4.669907588	4.203739798	4.964901791	3.621870677	3.955814664	3.84465735	4.574240947	4.244677435	3.585809763	4.075142914	4.047947912	4.426946191	4.546870848	3.217532062	2.592352049	3.932713547	4.251067838	3.538394013	3.597243829	3.66289944	3.455592608	4.135950212	4.979378876	5.246424238	4.039716196	5.014401767	3.671918556	4.087863792	5.044099555	5.057405277	5.281695949	3.808304704	4.758863469	4.121039355	4.362748784	4.2638864	4.834113993	3.687587403	5.640766352	4.680612922	3.285273746	4.239099254	3.71338851	5.093663422	4.52659207	4.388420261	4.203525951	4.082820476	4.432651683	4.723088052	4.896800856	4.563313026	2.536616563	3.955458723	4.186138621	3.488528949	2.510338347	4.777590532	4.785887826	3.049898269	3.875756953	4.501813406	3.914903756	2.877656436	3.892469135	3.915733853	3.856165627	3.907870589	3.953533863	4.419693281	4.392726024	4.520764375	3.700881326
+Threo-3-Phenylserine	4.274910494	4.15393383	3.45729612	3.927525296	4.246965533	4.269735712	3.876733901	3.929919772	4.129820937	4.448093736	4.203623572	4.04504328	4.131762761	3.903241935	4.581390612	3.93144758	3.746989557	3.45350104	4.508143728	4.674652887	4.419992563	4.360160942	4.424805755	3.182131206	2.753115906	4.238050678	4.316458739	4.253183745	3.905127172	3.347644806	4.022949731	4.063579784	4.003475979	3.919084336	4.030850537	3.650793626	4.419339499	4.310983109	4.591683693	3.721263644	4.27653355	3.657464176	4.331174737	4.50553633	4.021507572	3.789654174	4.023920072	3.645775842	4.537035074	4.529611237	4.625193245	4.021218667	3.196259587	3.865894818	4.019350325	4.051894196	4.368265583	3.948240834	4.119568106	4.047999872	4.337680269	4.459600609	4.9766578	3.880872721	4.791631575	4.044744778	3.855743906	4.787783735	4.475329881	3.752100398	5.017327315	3.775618023	4.386972216	4.139479617	3.277416376	4.203351988	4.55419899	4.940289797	4.312073933	3.918488398	4.30063083	4.596593291	3.849001685	4.421325295	3.815838717	3.630181323	4.099747386	4.669516265	4.320040956	3.51232356	3.643667331	4.501707389	3.785725666	4.193790227	4.362347479	4.311563847	3.897825606	4.235179781	4.277917824	4.579203862	4.200697794	4.810679885	3.178585853	4.073177661	4.528467984	4.418014047	4.563616082	4.21196492	4.407261536	4.938480864	4.039147116	3.693646204	4.710953791	3.754790702	4.160458153	4.054228609	4.550357014	4.137806433	3.885262098	3.941400814	4.147122328	4.09324887	4.792876121	3.609287656	3.82766728	3.981234981	4.144639893	3.85239035	4.0825432	3.004202062	3.876685165	3.705887117	5.048805496	4.856837223	4.746656011	4.478565952	3.803336835	3.694623926	4.870270741	4.821400085	5.202148069	4.258171216	4.332585144	3.875727141	4.033591789	4.473362975	4.272841414	4.326091996	5.126575756	4.370851213	3.762720894	4.59236853	3.467478505	4.684608014	4.102095297	4.254652941	3.892104516	3.706913198	4.09707758	4.4529687	4.298299141	4.064696295	3.515943904	4.021525843	4.141858505	4.115709693	3.050585484	4.937994707	4.564867446	3.844558746	3.845246449	4.716338189	3.414976128	3.984387063	3.90775427	3.864057463	3.673806723	4.648874949	3.963553648	4.551190353	4.532860182	4.406217283	3.878895848
+Threonic acid/Erythronic acid	4.313963325	4.473728977	4.124348489	4.558517852	4.446222079	4.367591637	4.456741975	4.423534101	4.425982016	4.407831871	4.492283928	4.269593411	4.295105782	4.485143336	4.215179882	4.19821675	4.433375284	4.527392297	4.523639759	4.4009354	4.481254283	4.258404849	4.29237496	4.463453592	4.490769295	4.2888749	4.260731117	4.360905491	4.276795157	4.300857123	4.349559807	4.621335151	4.294095247	4.060976398	4.329823242	4.257450889	4.309883974	4.747773805	4.276946051	4.275426191	4.259145749	4.311042599	4.337770466	4.295802073	4.098668027	4.329491723	4.611249958	4.284695982	4.274880627	4.733648875	4.215484118	4.436124365	4.276267127	4.436900858	4.254937197	4.300267567	4.354867448	4.101507452	4.308488024	4.337467697	4.556775816	4.259960541	4.248129656	4.516018945	4.398146433	4.477500112	4.445113572	4.359651024	4.282851528	4.275799701	4.634577393	4.362124458	4.313990403	4.673385924	4.457391464	4.197385	4.253712529	4.712116103	4.359766657	4.571585707	4.163257943	4.268242706	4.263875432	4.456848417	4.570508189	4.261276253	4.272483396	4.290254949	4.524391198	4.358937038	4.823370697	4.605011129	4.350192502	4.227658304	4.276851456	4.483142894	4.314094479	4.53918902	4.664924285	4.679002048	4.152138843	4.362717012	4.70044696	4.294819723	4.268013607	4.29730056	4.569311052	4.282688043	4.304149961	4.540233857	3.978125463	4.112360743	4.32872294	4.324125157	4.128062632	4.119042891	4.596261541	4.165608906	4.400481278	4.28174612	4.862713716	4.345228433	4.591878337	4.412990324	4.522522487	4.33521362	4.358693155	4.296745073	4.432679788	4.31700049	4.330714569	4.436922163	4.435223895	4.620595793	4.578777899	4.393555171	4.585059966	4.452743756	4.4321268	4.202907407	4.513644747	4.304526526	4.468465885	4.646686653	4.42680567	4.37927932	4.907265664	4.119344288	4.724543017	4.361924746	4.275842717	4.44911699	4.24966425	4.108964537	4.593140705	4.451319279	4.281276962	4.141019312	4.565297616	4.708509693	5.121321992	4.697802032	4.284989455	4.287321075	4.30616777	4.113395415	4.251029927	4.480673553	4.724307576	4.301950391	4.262383161	4.12529641	4.202929034	4.21232733	4.278974312	4.267965681	4.303580459	4.552510385	4.363657314	4.27163218	4.642877753	4.703771355	4.517390792
+Tryptophan	4.006518145	4.421590182	4.438305654	4.542105055	4.217120084	4.558530841	4.594285494	4.602582155	3.755448638	4.083327977	4.467260181	4.284253921	4.452736695	4.446745751	4.406250496	4.456603341	4.20467154	4.175133053	4.6988231	4.216690457	3.910997629	4.066861191	3.853908267	4.695474358	4.764997907	3.844000704	4.420374814	4.698198386	4.521445049	4.366663903	4.385478917	4.392199746	4.211792156	4.095357552	3.94274881	3.756232105	4.121063743	4.156756006	4.138501463	4.011422868	4.253853088	4.0396714	4.3676362	3.998399116	4.374581498	4.112124927	4.429130327	4.144981471	4.183132004	4.330408034	4.250363737	3.93164585	4.10717991	4.331926998	4.449487538	4.632162155	4.191232135	4.452904661	4.448646469	4.653087422	4.789200277	4.040434369	4.701754649	4.177189259	4.556233089	4.080013895	4.454273054	4.442816755	3.890305772	4.715000449	3.477374706	4.138223864	4.366033195	4.591547913	4.299657277	4.160235652	4.120551464	4.790969937	4.480853062	4.48320933	4.478147668	4.389225818	4.324417293	4.295483557	4.169535669	3.583912128	4.228694252	4.501577773	3.967997274	3.757025058	4.771293412	4.714692339	4.492840968	4.519807664	4.567994119	4.008612707	4.40410005	4.752453045	4.759380991	4.309832422	4.394063032	4.237659167	4.568966709	4.398508214	4.756375291	4.168442308	4.677272939	3.978031284	4.663793577	4.674684628	4.298287976	4.364220357	4.333705715	4.252375568	4.460680174	4.511418991	4.312606536	4.320831296	4.129001852	4.263505413	4.704249397	4.526287391	4.471569145	4.383089254	4.105092009	4.428899202	3.467422776	4.34639618	3.997745312	4.223471472	4.412224645	4.256111314	3.864810023	4.34681087	4.523609898	4.092748709	4.458011022	4.535423092	3.965900639	4.222450568	4.716494414	4.364600597	4.425823439	4.584698587	4.327148979	4.229307543	4.694991016	3.804089921	4.263901695	4.507756435	4.436409541	4.127606922	4.532252064	4.070376229	4.604743245	4.600031277	4.103990486	4.09763683	4.242916532	4.233038844	5.044019048	4.491745119	4.871133581	3.90322846	4.203132965	4.609026883	4.328277289	4.500697925	4.534672662	4.110936043	4.550227727	4.185437714	4.416729048	4.076709694	4.516014135	4.342583031	4.448587677	4.35091576	4.123865415	4.044296166	3.99916971	4.6873815	4.495757177
+Valerylglycine isomer 1	4.016260966	3.881005467	4.187176209	4.147544157	4.10449814	4.065452493	4.195771335	4.365553185	4.221221437	4.048706906	4.662549001	4.512595612	4.309422115	4.116851447	4.286686806	4.072967385	4.261706936	4.113702658	4.726028449	4.634412635	4.087797642	4.353756472	4.297211714	3.930559687	4.14833566	3.867298004	4.393248184	3.920066317	4.051276242	4.064649411	4.089873573	4.379006337	4.257290867	3.946490611	4.139446873	3.802748605	4.094913988	4.128372529	4.080243278	3.934470169	4.338898054	4.29544982	4.123837747	4.018987536	3.972859303	4.518104281	4.426399478	4.039166596	4.398027926	4.567846669	3.882498396	4.456261633	4.305525218	4.501831402	4.535017824	3.690047373	4.424362946	4.705606934	4.123640663	4.318823951	4.345941723	4.326056957	4.261045783	4.463031674	4.487175686	4.739448228	4.485993002	4.605754206	4.188100764	4.345645845	4.502777005	4.676812618	4.590849327	4.578742449	4.498112109	4.209994056	4.489593095	5.105139235	4.335035952	4.512776609	3.819530946	4.239369153	4.345227856	4.438637985	4.151023539	4.069495644	4.001636171	4.289563059	4.44463779	4.332423245	4.42209126	4.158625045	4.140618014	4.737429181	4.605328542	4.770893466	4.177843226	4.38072755	4.384436576	4.3036776	4.277542571	4.45586256	4.799206287	4.345462192	4.604132752	4.295548881	4.331294808	4.403530577	4.124398366	4.190615061	3.768626221	3.967950268	4.365055601	4.639460672	4.25929984	4.526081835	4.065621299	4.4578692	4.24011565	4.603380032	3.977609797	4.514553432	4.613591421	4.71347876	4.542861335	4.261765774	4.564014341	4.249556733	4.485123192	4.913916221	4.599588909	4.382972992	4.232318164	4.216276302	4.567372109	4.52031209	4.301255404	4.528325901	3.983551093	4.347386257	4.408110607	4.731154051	4.355978564	4.668527874	4.830977039	4.524930045	4.38520582	4.365996623	4.599009189	4.450875729	4.519916222	4.609242596	4.554090331	4.255125993	4.583035562	4.362465329	4.351628819	4.730888095	4.547088843	4.345854504	4.568109389	4.327210176	4.369962576	4.527475795	4.479201193	4.516097677	4.235344227	3.519476484	4.622131561	4.470330451	4.672129338	3.958931766	4.375629967	4.555918016	4.40903929	4.015765819	4.708088568	4.259459416	4.158079759	3.928620189	4.739685824	4.439139434	4.470200623
+Valerylglycine isomer 2	3.889078716	4.181765852	4.254694804	4.290660491	4.138196474	4.300929631	4.267335235	4.273554372	4.026459018	4.117726076	4.391506546	4.327061846	4.319591936	3.959436787	4.302327307	4.111199307	4.234801947	4.405743336	4.782640641	4.475097443	3.950485409	4.579432672	4.271695364	4.182347358	4.34619879	4.069431557	4.388545701	4.241584222	4.191744654	4.160850517	4.43226049	4.330382886	4.100121431	4.320047243	4.239744811	4.150606181	4.124659917	4.375400222	4.251030211	3.777775091	4.361487807	4.082842319	4.083917302	4.325269835	4.010354674	4.462516251	4.472209609	4.259480191	4.392390039	4.395272253	4.305664387	4.179207569	4.396834579	4.31087313	4.419271137	4.039056214	4.393125083	4.675851363	4.364602525	4.466913655	4.481694872	4.318407645	4.289313676	4.446749448	4.571755159	4.580876703	4.472186105	4.571326085	4.256571368	4.39667478	4.528005839	4.541201304	4.406940498	4.545197346	4.391907474	4.344684431	4.477778512	4.450207826	4.417370227	4.386250441	4.085408476	4.379901509	4.215423793	4.406536979	4.163083399	3.963043381	4.187628652	4.320252412	4.545904132	4.157495172	4.5392129	4.355912516	4.32104914	4.595052116	4.387708897	4.434185544	4.060156974	4.416837064	4.417398742	4.332046944	4.248920107	4.318558306	4.675950075	4.188599527	4.654017827	4.398818689	4.448725636	4.565013209	4.273248747	4.353604308	4.056089953	4.261860182	4.366973197	4.451823465	4.375387491	4.392784813	4.187746104	4.182184758	4.06300237	4.433683963	4.494079796	4.423765189	4.646938456	4.487248568	4.175523204	4.322262883	4.314792833	4.211783408	4.348925516	4.245849039	4.482311354	4.365509618	4.44930672	4.232880823	4.441521421	4.563517091	4.331946693	4.200062175	4.208486129	4.241824508	4.445903314	4.60948463	4.517829053	4.578649469	4.916165933	4.654804445	4.551715167	4.291265754	4.874321475	4.400847348	4.38994431	4.303778936	4.373744009	4.302854884	4.598405731	4.568087675	4.461992655	4.464836218	4.625734497	4.584892798	4.662890116	4.339637524	4.497000889	3.983841809	4.283440095	4.488303133	4.296996312	4.19346948	4.727898398	4.28073709	4.513542781	4.421895016	4.313514034	4.453121704	4.303450906	4.055802163	4.602680714	4.27076319	4.224132258	4.276186679	4.652756637	4.634338821	4.47194762
+Xanthosine	4.075879575	4.195761901	4.12449321	4.2502583	4.361708565	4.199196067	4.196265732	4.404987211	4.41064782	4.175794892	4.258855541	4.172714224	4.016015657	4.100203052	4.384366912	4.112921255	4.399534645	4.332193324	4.208322622	4.379464496	4.265560718	4.418307991	4.087210986	4.354190761	3.978396839	4.172345295	4.106312026	4.113942504	4.558528094	4.405650867	3.683591924	4.26118478	4.282118008	3.858642232	4.299616596	4.314749151	4.065692925	4.144560403	4.103564195	3.790628566	4.416095358	3.700313782	4.265516105	4.289286398	4.302147514	4.38354181	4.218737122	4.241238791	4.415874314	4.120532172	4.291457181	4.432756525	4.239834416	4.385267423	4.203494903	4.352140139	4.353667915	4.211041989	4.471329543	4.407096124	4.335026554	4.295258417	4.360194162	4.244628342	4.523107299	4.680727647	4.380119407	4.50434686	4.101784524	4.190726746	4.702793616	4.283539498	4.491848445	4.628062354	4.405671691	4.158371484	4.227722032	4.320367885	4.415241512	4.640270467	4.21985738	4.150109329	4.265318291	4.540761333	4.261018241	4.151723361	4.259370091	4.393426673	4.870015557	4.19378655	4.10780659	4.016284523	4.107217721	4.31688128	4.49131669	4.562464053	4.50079102	4.281917446	4.487327505	4.133987874	4.186924379	4.447610934	4.384756495	4.455984384	4.431190839	4.272439619	4.515910771	4.35224905	4.249140203	4.126305817	4.025207129	4.144468584	4.370255637	4.480739473	4.363577911	4.194958282	3.950238979	4.197796158	4.489707246	4.395211284	4.589147194	4.410919138	4.26922062	4.315277915	4.516084092	4.26149305	5.535146698	4.244361054	4.422768199	4.078743662	4.434466561	4.090579617	4.085780689	4.48828568	4.610716761	4.159093884	4.139057245	3.674563769	4.65106654	4.176384186	4.301494215	4.241053606	3.94529113	4.123354762	3.765637618	4.203290621	4.40791255	4.150929571	4.289863493	4.178743871	4.123566885	4.345336878	4.279958081	4.063705348	4.069319014	4.200426656	4.00966354	4.200744339	4.061326655	4.093155495	4.514761467	4.227698791	4.527880359	4.507718263	4.375752047	4.28503905	4.235141509	4.534792548	4.394130646	4.523847631	4.352227778	4.233160334	4.253659257	4.031631259	4.426082168	4.500371235	4.186340083	4.629825565	4.408696151	4.3878006	4.256140724	4.487781609	4.222953354
--- /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
--- /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	
--- /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
--- /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")
--- /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
+alpha-N-Phenylacetyl-glutamine	4.406637627	4.362681954	4.101540003	4.173136912	4.332329587	4.366653316	4.461964225	4.388642003	4.415675992	4.332673502	4.458553096	4.437548819	4.429282483	4.414200334	4.317699746	3.938614502	4.270712682	4.234317299	4.555459488	4.421714547	4.315767387	4.274728972	4.063164924	4.36918943	4.504579158	4.260871105	4.09382618	4.306217016	4.31168691	4.279650948	4.2609037	4.503911689	4.495709982	4.279948716	4.330602424	4.113980688	4.223859777	4.269043447	4.293297395	4.216579521	4.331653031	4.360668049	4.182416204	4.226419027	4.291492993	4.457042732	4.28235793	4.381293767	4.392618737	4.676549901	4.203519947	4.335538534	4.3897433	4.450821411	4.453111598	4.304693149	4.299638758	4.459410571	4.26841797	4.241927569	4.447681977	4.420754645	4.27143225	4.581378181	4.427549406	4.38255432	4.209331678	4.231168645	4.283866289	4.189650352	4.464341496	4.47439298	4.462570193	4.539785187	4.364373164	4.347195099	4.051185188	4.600162387	4.394556426	4.481284787	4.220726104	4.310668317	4.171478861	4.493696998	4.129846703	4.48764115	4.394091402	4.338685461	4.531927543	4.211098413	4.558618047	4.588607674	4.647526273	4.407535188	4.355179684	4.431940307	4.278625227	4.805641627	4.49858121	4.625656113	4.456189482	4.440480586	4.700833018	4.403614375	4.479164826	4.218198675	4.522197147	4.415694127	4.284927048	4.391609686	3.91901705	4.045073303	4.19925829	4.534079874	4.28313528	4.244082319	4.624567265	4.113229438	4.394081542	4.086807928	4.613979846	4.260850069	4.688914971	4.206963527	4.321442228	4.349831455	4.051563303	4.32843606	4.487493908	4.193582492	4.367497772	4.432281289	4.216298471	4.423832623	4.609894417	4.42085996	4.46320437	4.196686134	4.133993849	4.244686578	4.552108401	4.373187035	4.533233651	4.548783272	4.688769586	4.31936479	4.573821413	4.326561202	4.656642131	4.39377611	4.310488941	4.308951494	4.085514172	4.175713352	4.81835527	4.613515337	4.377449903	4.326728026	4.571813782	4.457454101	4.906983268	4.554972785	4.469683807	4.128937771	4.245857785	4.255804527	4.252296369	4.123558205	4.657171871	4.526561955	4.264466117	4.054069908	4.403143558	4.464760193	4.279396893	4.279898248	4.431853932	4.470370332	4.2157219	4.39279817	4.652195086	4.661454941	4.351744431
+Aminosalicyluric acid	4.125305912	3.942511754	4.004895162	4.277246263	4.307815834	3.908609803	3.362831141	3.531876612	4.228954584	4.194517002	4.034643168	4.028521309	3.704192773	3.37018234	3.890552072	4.128110271	3.560355554	3.398034484	3.992929114	4.456327843	4.708177834	3.974943237	4.765794078	4.189151836	4.21074852	4.761098539	4.727420107	3.949304446	4.092387894	3.822744493	4.837088113	4.342629455	4.153361768	3.877153376	4.157386744	3.434775701	4.652054996	3.340046479	4.366779552	3.361201246	4.35537252	4.377643518	3.868458195	3.988477904	3.582502741	4.477460046	4.442647096	3.822135582	3.624001917	4.433879708	4.223009681	4.313821507	4.373408616	4.722944732	4.326438335	4.067774059	4.837383715	3.585228614	3.699683761	4.490920421	4.053028236	4.450007868	4.162786526	4.302164926	3.013784151	4.16716517	3.788139455	4.204192953	4.60188521	3.856868965	4.695535108	4.555520082	4.456192558	4.132417431	4.440536658	4.365220078	3.835130037	4.632661825	4.163440013	3.801771439	3.982990911	4.663728134	3.793949485	4.445159188	3.836923414	4.699959146	4.171765185	4.885551177	4.396807504	4.076463956	3.814682329	4.201972176	3.836052857	4.817980665	3.618498124	4.399376137	4.122355627	4.929409395	4.29315624	4.663354638	4.549642937	3.669799547	3.324545858	4.441408859	4.415835404	4.649878114	4.505354381	4.142033002	4.381459781	4.436863883	4.444475084	4.145200045	4.276148033	4.278051637	4.082589804	4.127488593	4.208929019	4.192107484	4.650165572	4.135328974	4.731151515	2.961342895	4.673410109	4.257098913	3.782429246	3.613121656	4.510477221	4.26452765	4.636152717	4.904683017	4.486620338	4.691179626	4.459661097	3.819077982	4.991760216	3.740282756	5.04203888	2.785235255	4.529918803	3.868256093	4.210892378	4.46946463	5.070258651	3.472230704	5.265001426	4.230849862	4.237273718	3.820685731	5.212253847	4.643910732	3.818041435	4.64304173	3.12925336	4.356430489	4.386859307	4.551006839	4.653505875	3.762843064	3.028805489	4.860588427	3.826419728	3.817281611	3.758577168	3.801144328	3.583683632	3.814659739	3.705067035	4.589866161	4.800213113	3.493052472	3.742016483	4.719003595	4.09790942	4.654825112	4.066664647	3.316518099	3.063257529	4.000521386	3.972275628	4.162260519	4.175203154	4.294818591	3.421239062
+Asp-Leu/Ile isomer 1	3.565668774	3.852858721	3.879880741	3.564682686	4.710113671	4.55116975	3.695178945	4.247001836	3.712261505	3.984288604	3.917378711	3.890765125	3.543724766	4.651064591	3.815146983	3.815150555	4.068184736	4.371105896	3.971377582	4.027466676	4.367170491	4.042295574	3.741666754	4.20102811	4.342835787	4.17420322	3.928458608	3.862280392	3.926513607	4.108852971	3.141985003	3.813761785	3.862874137	3.70531895	4.100139266	4.042578133	4.525508703	3.293875357	3.728479278	3.340645139	4.114004173	4.141048104	3.748848423	4.259877333	3.85133015	3.860894187	3.809091709	5.000292871	4.004028331	4.048112186	4.141997227	3.903943729	4.009746701	3.834078372	4.002027785	4.592409056	4.566161975	4.195677039	3.934984005	3.859685942	3.91713235	4.403929362	4.63108006	4.121769264	3.972122401	3.94123585	4.694467634	4.076473356	3.384724329	3.969896253	4.124555754	4.291495743	4.765049305	4.141516197	3.975304583	4.245336409	4.875945003	3.726321077	4.171078224	4.230344651	4.212779208	3.973315251	3.868219335	4.123885322	3.920136962	4.927573182	4.219414687	3.784140926	3.901462252	4.038136044	4.165447326	3.818607677	3.68906972	4.510378185	4.056725798	4.075731584	4.053874021	3.707928961	4.474975908	3.818300052	3.699826327	4.165658245	4.03244344	4.022639945	4.88659712	4.050419195	4.530303813	4.469849496	4.179626044	3.921154671	4.961601481	3.884401118	4.157084837	4.216008004	4.652233087	4.232467837	3.836656716	4.141358736	4.123154774	4.025848482	4.381283996	4.175604194	4.090184257	4.699098933	4.03508133	4.135397926	4.577443327	3.797894568	4.215903052	3.680372332	4.066493499	3.800412066	3.372450565	3.981373093	4.609121014	3.816721903	4.021385826	4.000504561	3.703968365	3.95054076	4.298913351	3.647205701	4.037576423	4.173639156	3.911102059	4.066479134	3.98300268	3.885493305	3.659256499	4.036201065	4.036954205	5.120696665	4.058174439	4.737363926	4.484840651	3.837492837	3.740334327	4.433068664	3.772521236	4.896140479	4.0876658	3.919413562	4.328491435	4.025887167	4.295420364	4.300190048	4.201247821	4.107287571	4.275025827	4.006199322	3.996979792	3.922636647	4.363835025	4.764535508	4.575252543	3.952925794	4.391519259	4.158483171	4.728968298	4.136253342	4.311798309	3.972396626	4.506540521
+Asp-Leu/Ile isomer 2	3.706871339	3.624546933	3.965623198	4.000451202	4.414011612	4.417868913	3.926281369	4.373926222	3.776043883	3.943840569	4.018258112	4.107890767	3.812856871	4.850653033	4.118653056	3.951648232	4.17634634	4.336134102	4.086947335	4.174920658	4.206159456	3.839588468	3.838091939	3.774794379	4.424306609	4.068697118	3.991201398	3.927249755	3.975678213	4.096829416	3.717738044	4.08720699	3.978199671	3.829827008	4.244810982	3.722758237	4.358897813	2.888968491	3.703995527	3.113823624	4.079282303	4.308543763	3.747755945	3.669481017	3.725816666	4.035794707	3.986643078	4.940684113	4.064290762	4.202395404	3.937180612	4.200793944	4.026351442	4.153677293	4.173021887	4.271588038	4.486748851	4.114267113	3.838477101	4.078585282	4.006863725	4.594237645	4.46734983	4.326851716	4.033240294	4.193687642	4.522540873	4.386367131	3.542078022	3.979116399	4.118695498	4.372080404	4.992845647	4.489498235	4.359552695	4.147894681	5.012787229	3.658377754	4.201652414	4.292739568	4.27436741	3.954752559	4.248874232	4.492568735	4.320705664	3.151811925	4.265401269	4.076708912	4.020827518	4.142647366	4.125959881	4.07397474	3.972311304	4.564086403	4.265608214	4.227685179	4.131203988	3.978804567	4.590706577	4.242005483	3.947424393	4.336738485	4.180743873	4.144285582	5.154738984	4.008042955	4.404008875	4.481038822	4.279735464	3.962647071	5.046257244	3.836530257	4.011987968	4.180965881	4.853802492	4.143705998	3.505481722	4.120745236	4.198926784	4.326126935	4.307231424	4.317457612	4.344214192	4.832598033	4.374042843	4.180790859	4.495129722	3.661583344	4.06167621	4.150130119	4.284320457	4.081154259	3.630340493	4.036323557	4.713451898	3.99969989	4.184397041	4.273654916	3.70245369	4.000713807	4.501107852	3.971856299	3.960902201	4.39581004	4.080190148	3.908680386	4.091280842	3.932113042	3.752674945	4.057436382	4.449644361	4.957834805	4.194465225	4.902219052	4.41444862	4.109762702	3.850032506	4.479903996	4.019826802	4.766977621	4.355627759	4.0585683	4.137688213	4.163805445	4.337484871	4.12689227	4.239724642	3.826000674	4.363848699	4.176335656	4.132540582	3.519265279	4.47109615	4.780943674	4.408686361	4.035515208	4.136306131	4.032060219	4.463467627	3.775633	4.188471972	3.893531384	4.435022419
+Aspartic acid	4.262678588	4.27890607	4.225658276	4.476138406	4.460985917	4.545151204	4.522560646	4.475431781	4.209005592	4.180046318	4.16005695	4.421468273	4.388748702	4.352549399	4.12847357	4.184901912	4.549570048	4.173367078	4.291628454	4.319294546	4.242974259	4.259141715	4.216203577	4.348494736	4.338907201	4.053885537	4.339563874	4.446828294	4.230468175	4.277251954	4.171742446	4.614364493	4.470460386	4.092219862	4.538531438	4.440638407	4.236447442	4.411835682	4.233530765	4.08053554	4.235126923	4.192090111	4.142023301	4.302988382	4.05993043	4.20311412	4.422863583	4.324107669	4.533188105	4.475691705	3.871185851	4.34693586	4.341414804	4.323692961	4.487166077	4.234884194	4.216099462	4.207946943	4.303327018	4.325777063	4.509128858	4.328850097	4.224161426	4.335450004	4.486595736	4.290737374	4.490959188	4.29221377	4.225454829	4.278241644	4.405711668	4.359199699	4.595918928	4.587219	4.518146248	4.056587259	4.346690826	4.570292038	4.5259927	4.576586703	4.254662413	4.124010963	4.239099427	4.315199583	4.711455609	4.153856419	4.279177642	4.226742308	4.404647306	4.291688178	4.638932106	4.605944549	4.559172176	4.210165073	4.576131356	4.312549268	4.234737402	4.413174352	4.265497187	4.332071799	3.866636308	4.231928417	4.915587273	4.249946359	4.459828386	4.377559771	4.450261176	4.269753269	4.498859457	4.228849685	4.004985119	4.346706299	4.175066701	4.444966647	4.272671792	4.244531312	4.32861028	4.196503719	4.380912731	4.359964115	4.786543151	4.396605937	4.480341736	4.401546808	4.375524749	4.447226203	4.246014008	4.014349561	4.635260126	4.286113297	4.361436832	4.38005068	4.449588134	4.640204182	4.527806506	4.466498315	4.843512409	4.516375168	4.294984946	4.223742001	4.571174066	4.371175862	4.294453514	4.703905493	4.136668234	4.227950601	4.513499728	4.178149554	4.501025752	4.199546208	4.536350628	4.222118861	4.363362636	3.916198355	4.455878819	4.306149769	4.211902141	4.177757851	4.673196987	4.45218755	5.123631332	4.676638966	4.474865255	4.362297828	4.393770634	4.190091261	4.624370162	4.40069831	4.603209731	4.292025286	4.547317657	4.207222119	4.317516645	4.355591746	4.550290357	4.336649953	4.445650063	4.232604644	4.30997219	4.11302481	4.485478391	4.70388769	4.334297331
+Azelaic acid	4.419660232	4.331719762	4.105070118	4.017998931	4.320763456	4.641621515	4.262313325	4.34990778	4.389703026	4.222185372	4.306394913	4.374646182	4.107936812	4.147555437	4.201008048	4.401241876	4.101307687	4.203287108	4.323311856	4.487467672	4.44045598	4.452312734	4.150352842	4.519542455	4.403604916	4.400391065	3.989788573	4.323622693	4.356027191	4.105954576	4.35940848	4.181051397	4.069764588	4.178494823	4.141146987	4.284864347	4.331312311	4.256817435	4.463386649	4.159199057	4.345699881	3.698767227	4.093100102	4.207550656	4.721755879	4.276077494	4.143047123	4.589065698	4.247882546	4.371381938	4.364179692	4.120640136	4.135903267	4.370939023	4.483516694	4.300111225	3.941153425	4.416644324	4.143491019	4.269397079	4.533601528	4.19649434	4.368681279	4.220039485	4.369163352	4.044670291	4.800372446	4.125515535	4.114989694	4.407166225	4.302774187	4.239096951	4.265364148	4.491942289	4.539127651	4.387055684	4.070967586	4.508752278	4.484295378	4.643155318	4.101326045	4.127072916	4.351271653	4.380788342	4.14424422	4.353895492	4.194090304	4.305856519	4.245866724	4.040592761	4.570818987	4.62785576	4.431849101	4.586136348	4.446081199	4.301660938	3.923391335	4.271342995	4.423573291	4.587418138	4.170117976	4.468548523	4.503531248	4.381739417	4.326455394	4.470403848	4.344235214	4.141932499	4.257674802	4.511958132	4.084455224	4.031856152	4.637826906	4.275478332	4.43418192	4.526503455	4.268179272	4.318364802	4.308437288	4.426720973	4.623934797	4.346621361	4.268121756	4.280747466	4.69574173	4.3700352	4.181502731	4.557527886	4.209768007	4.180687626	4.199458399	4.890517736	4.622861485	4.405156382	4.195085295	4.619560347	4.352824423	4.601985619	3.945949999	4.631015106	4.17023225	4.223275026	4.62956488	4.834159251	4.35031656	4.529758367	4.78124723	4.639058245	5.229402349	4.497989891	4.419110774	4.305716213	4.057833853	4.252920508	4.648325263	4.667371532	4.572165234	4.071090688	4.731201764	4.961390875	4.524943152	4.327350087	4.481196266	4.341893765	4.588261689	4.321770124	4.395138059	4.082017183	4.882619869	4.581508888	4.201957402	4.305869926	4.157323655	4.342689116	4.412465439	4.342145722	4.241601737	4.272858673	4.550879203	4.418736326	4.72833252	4.704840337	4.483361327
+Benzoic acid isomer	3.86724466	4.830235949	3.371990466	3.724524736	4.593359452	4.475129634	4.404544358	3.80062009	4.033450942	4.023628658	3.560339441	3.646274254	3.793879755	3.960548607	3.882868265	3.8635655	3.982092479	4.436322357	4.60386265	4.229187283	4.557374199	3.934060154	4.363889045	4.668904859	4.04891203	4.690739606	4.247815988	4.668330869	4.328234534	4.269418328	4.126810437	3.953518079	4.172779268	4.412426553	4.402854078	4.613616504	4.641340405	4.796236726	4.471869267	3.941671015	3.84752572	3.208036698	4.184019866	4.452500648	4.372227003	4.169460637	4.150183071	4.549424457	4.032104265	4.214544995	4.569496073	3.688317021	3.10834869	4.352049489	3.311666784	4.141733121	3.918299997	3.780964142	4.320744376	3.982892553	4.64091688	4.373228446	4.261552223	4.097791803	3.670795474	4.396242491	3.813919078	4.020934002	4.385199217	3.905886402	5.086390448	3.724151855	4.489522484	4.200350954	2.669142529	4.301504613	4.208046126	5.141530156	4.488399492	4.254552479	4.316057597	4.643682878	3.745287505	4.451565957	3.548559987	4.227813502	4.315464425	4.496455658	4.368432829	3.535231191	4.032376879	4.124530226	3.62282921	3.860836217	3.434918057	4.17323652	4.126421038	4.301570983	4.473973934	4.176522406	4.402001114	4.103008308	3.696582161	4.161921504	4.214459269	4.476052273	4.661613675	3.953317719	4.264990228	4.626789052	4.473180378	4.440875392	4.337777773	4.24962481	4.190775428	3.503913429	4.806539772	3.897503877	4.452618883	3.660979183	5.055403905	3.629918612	3.943102669	4.136504923	3.652830768	4.060649065	4.363713269	4.68421532	4.192297426	2.449092304	3.927857274	3.916519596	4.758298107	4.419456818	4.441205202	4.342806485	4.218735428	3.368612825	4.261675296	4.210204621	4.361808051	3.258098474	4.313564459	4.447919526	3.777895684	4.738342435	5.045063367	4.252196229	5.168784964	4.197642957	3.449174298	4.043354508	3.500282664	4.491693476	3.833926081	4.244741652	3.387502428	3.990363047	3.783901796	4.957046302	4.920768214	4.230361223	3.839495619	3.466690619	3.317370441	4.045105026	3.684199563	4.930841987	3.64351065	4.297384713	3.412949662	4.785542698	3.871249626	4.058759109	3.869914287	3.713925336	3.618887388	4.726480066	4.417195207	4.943446055	4.531173371	4.776084194	4.631228479
+Chenodeoxycholic acid isomer	3.507941373	3.925771282	4.765679443	4.058410296	4.379708577	4.120224127	3.713847835	4.360354173	4.70760252	4.371437718	4.27336953	2.635281076	4.415442258	3.746504059	3.802174877	2.543100077	2.050700108	1.969647326	2.99768978	4.977562388	4.212606734	3.592982452	4.016928271	4.625848014	4.322543156	5.047045003	4.280442043	2.08903272	4.259786714	4.520288061	3.698278591	2.673198735	4.633860086	3.361460273	4.176894861	4.599913917	4.999576149	2.260693586	4.516827233	4.256867249	4.629254177	3.626356199	4.165334488	3.933252123	4.401083492	4.583573701	2.709789331	1.868952991	4.949901481	3.822191682	4.324816063	4.022703291	3.439310479	4.634524877	4.216094988	4.231859147	4.66647178	4.400668609	4.513140044	4.31195068	4.779355657	3.459720144	4.237240773	3.643603003	4.759696528	4.941188179	4.433579349	4.351944897	4.315998037	4.326456911	4.308246047	4.637071202	4.69218283	4.152005115	4.614292535	4.285853895	4.825621342	3.711659733	4.299844425	4.855587231	4.547221837	3.372626063	4.412995466	3.548617223	2.927091707	3.505983327	4.364590849	4.370660733	3.163967297	4.869475254	4.022382898	4.020379844	2.078041361	4.181789065	4.469936972	4.859991764	4.217793675	3.898650489	2.263610617	4.409587896	4.578269647	4.633729693	4.1883254	1.87319865	4.598833968	3.929685241	4.348302926	4.605760213	4.484275799	2.296821172	4.638026402	3.109039778	3.651418988	3.391045109	4.527867005	4.386992653	2.730485859	4.470469116	3.054544728	4.254628892	2.385672231	4.13386674	2.294196072	4.865618394	4.931505145	3.891391195	4.235427371	5.321327365	4.692607582	3.929578822	3.747802977	2.189379061	4.798063828	3.611876977	4.38822091	3.470181968	4.288691587	4.435782236	4.61284713	4.631626184	4.341863664	4.014778868	3.793060081	2.497074223	4.072061495	4.044848126	3.974251727	1.925228474	5.146688842	3.522145223	3.49403144	4.399741293	4.070313424	4.201690374	4.409887745	4.306922201	3.714865732	2.254297159	3.944242262	2.946780196	4.471536176	4.182635817	3.974935826	4.461502819	4.116024184	4.53762716	3.897607316	4.082289295	2.42103671	3.771373669	4.008274394	4.137858878	2.673488569	3.497436046	4.874294085	4.095410577	3.108550628	4.939562014	3.331501086	4.355573003	2.845169295	4.57217538	4.226315292
+Cinnamoylglycine	3.981493072	3.38145318	3.773392727	4.213982094	2.636678103	4.071693675	4.468352167	4.021831096	4.335168276	3.84517088	4.169279126	4.142754737	4.185027854	4.138618689	4.402825257	4.186151459	4.411143508	5.036492317	4.79363079	4.24198403	4.19201687	4.657107109	4.224470598	2.765067579	4.185186251	3.919484074	3.829968254	3.139920497	4.463297228	4.203553625	4.358672239	4.358932389	4.050169088	4.088081038	4.340176117	3.848532646	4.243706092	4.502075283	4.82751082	3.864127489	4.13962031	4.386215348	4.125163204	4.217052345	3.557211325	4.576291837	4.157731234	2.862549424	4.411196276	4.286959515	4.613576375	4.339227979	4.047718752	4.562922143	4.442263047	4.341079923	3.982857994	3.95864023	4.236168705	4.152828278	4.412463732	4.554884423	4.179345569	4.681306358	4.377676348	4.581915279	4.247910547	4.49246686	4.725415319	4.436272183	4.572363255	4.352343799	4.654007275	4.372625847	4.272813843	4.349168566	4.105642463	4.494268106	4.324235934	4.011180314	3.87059632	4.45573114	4.148122207	4.446481852	4.012837449	4.22899166	4.293131461	4.759998226	4.829804313	3.499708508	3.82189672	4.289494729	4.371023423	4.417145135	4.22884605	4.467948532	4.357859381	4.700377286	4.661754126	4.644376205	4.691236629	4.498077924	3.867461756	4.558512415	4.51886409	4.619495032	4.75800958	4.434091071	4.571050785	4.318337104	3.947094154	3.790356278	4.457757157	4.680595743	4.337914689	4.071425405	4.205047438	4.323923309	4.639034907	4.086533827	2.796163078	4.278473939	4.290473545	4.035656923	4.191229494	4.290289633	4.105652555	2.480299912	4.024928907	1.909413041	4.546822246	4.179494901	5.052545963	4.104876995	4.672142103	4.203594057	4.712279263	4.289812165	4.65659158	4.084470544	4.30619547	4.697303691	4.234114557	3.550354929	4.513428133	3.592831102	4.346351218	4.229610174	4.738759379	4.549610311	4.084909049	4.380632237	3.499457598	4.603229288	4.592609183	4.456325277	4.271144143	3.979528235	4.275387059	2.877957352	4.500019419	4.365478971	4.180982159	4.038244505	3.817049857	4.085993875	3.966608401	3.51202226	4.357201323	4.62605352	4.093691984	2.448281586	4.485115802	4.284985775	3.924255083	4.016974099	4.137850385	4.336442386	4.017521614	3.574428929	4.718589197	4.607571666	2.800889703
+Citric acid	4.077504851	4.418116654	4.179829664	4.21891601	4.294478657	4.386380244	4.342538906	4.504382392	4.364181148	4.3856178	4.336328879	4.214319448	4.24458253	4.379453801	4.38638277	4.229816961	4.206949058	4.007234362	4.403198012	4.355490907	4.262640972	4.401817172	4.160245819	4.238622591	4.356172032	4.278483031	4.12214848	4.249421294	4.284359674	4.428659514	4.305277236	4.582959827	4.426733677	3.989141659	4.153612183	4.326324	4.146511647	3.978088144	4.395500705	4.214737065	4.235471966	4.241519986	4.129240014	4.30572703	4.091757132	4.33469633	4.390361887	4.273269122	4.342692235	4.435575373	4.391680949	4.441500893	3.987215326	4.504239497	4.358940611	4.18108943	4.216449036	4.29453336	4.590707359	4.285538777	4.58748265	4.240657966	4.471357432	4.092048223	4.44978379	4.256149942	4.325522673	4.426666232	4.398155956	4.216700449	4.312543612	4.352312693	4.522150899	4.632509263	4.497808243	4.264470612	4.101238515	4.803635835	4.445090222	4.507573742	4.203389879	4.244376899	4.329599669	4.54621657	4.194664384	4.229358811	4.198673485	4.478897492	4.41969875	4.162589668	4.504561406	4.535043525	4.468853839	4.297846154	4.480632033	4.386634218	4.375390641	4.298979556	4.16589978	4.606823971	4.458084438	4.433566005	4.610187829	4.449839371	4.295141259	4.268788468	4.382832467	4.367319096	4.402874569	4.495818283	4.16737518	4.134919705	4.416967256	4.449627471	4.410254586	4.250476699	4.397093385	4.190519451	4.149563828	4.390926383	4.567602117	4.110992218	4.568871005	4.326483664	4.448367131	4.342656856	4.220538881	4.49454957	4.396657436	4.390698413	4.231093988	4.658871242	4.559750522	4.273189673	4.289997294	4.50213807	4.327969509	4.531107448	4.57057127	4.487136846	4.551011936	4.398514341	4.310492397	4.775140976	4.500933506	4.464731142	4.79126336	4.277375223	4.766941203	4.434689116	4.355348465	4.069434997	4.477047291	4.416940492	4.47885937	4.540242678	4.470577255	4.354146772	4.25825461	4.657387746	4.524995904	4.425918684	4.423807591	4.220249441	4.2343667	4.146649834	4.339864635	4.240285139	4.239470935	4.498277137	4.301630414	4.211137484	4.139805927	4.205307114	4.410704386	4.117727412	4.25231278	4.317697631	4.270759172	4.333403329	4.516882782	4.61094387	4.403323075
+Dehydroepiandrosterone 3-glucuronide	4.276798769	3.781078879	4.039522782	3.960037071	4.178258436	4.018968215	3.934194965	4.623505669	4.199948542	3.692954799	3.964720652	4.493531089	4.103096244	4.141067604	4.534587558	4.305692531	4.356197071	4.54901558	4.114247605	3.961314589	3.824267353	4.386985949	3.767656908	4.145823475	2.352751589	4.275257903	4.376408765	4.466288075	4.444300977	4.082227213	3.426317904	3.263286164	4.223090427	3.266308551	4.551056899	4.41694955	4.578512888	3.913795947	3.896087732	2.701147755	4.060341488	2.562186854	4.121758141	3.931054721	4.063997943	4.536004278	4.142323258	4.112047355	4.097004432	4.02244341	4.289882331	4.404824156	3.766264911	3.890008034	4.620480792	4.041278847	4.198860395	4.269503668	4.183370516	4.45957499	4.312772594	4.537418847	4.111873681	4.289976565	4.607317026	4.396042779	4.486929944	4.261456436	2.912939871	4.824696635	5.056527217	4.660268222	4.716478598	4.589009119	4.335007771	4.049710962	4.533068101	4.238152845	4.436220149	4.723204056	3.642979904	4.223197507	4.598402197	4.52839758	4.287724036	4.159411925	3.422501791	4.043958831	4.596367832	4.682379446	4.473615541	4.337666023	3.368514241	4.05741348	4.258473989	3.947929597	4.206227507	4.377585064	4.828426575	4.559011324	4.763211003	4.127554133	4.137573465	4.240936269	4.125518335	4.733855584	4.115354602	4.469567954	4.227271411	4.384356153	4.201614654	4.424910841	4.045683947	4.468709325	4.510480592	4.122238751	2.837334248	4.526852821	4.443386714	4.753242371	4.456891562	4.279848041	3.910235797	4.684401392	4.440231203	4.55350565	4.071463397	2.645389586	4.603618575	3.846342744	4.459314348	4.275986398	4.350106002	4.527922049	4.467808628	3.675637641	4.589111468	4.85519866	3.913570732	3.987763603	3.942768956	4.478996691	3.154717349	3.842394056	3.649086253	4.12888335	4.709174391	4.316752449	3.887648927	4.177376306	4.009898563	4.027277889	4.41227298	3.658139212	4.245525669	4.10177903	3.423780008	4.025636917	3.482065651	3.995979529	4.090641913	4.433671682	4.475847301	4.648027547	4.159744586	4.028173259	4.558608579	4.66834237	4.49949061	5.2370236	4.459156173	4.216167577	4.282642946	4.273579314	4.395864412	3.982069449	4.216899501	4.962730767	3.892943398	4.475482245	3.757587359	4.061018872	4.241429028
+Dehydroepiandrosterone sulfate	4.462774103	3.806104468	3.193502082	4.165680276	4.36325294	3.986996779	3.040706678	4.237767949	3.395426635	2.80571715	2.973556839	3.77167612	3.367209969	4.849470567	4.684479794	4.368515859	4.544111563	2.628914977	3.755359012	2.511892665	3.716167025	2.929191267	1.209995376	4.650028868	1.745754697	3.06543409	4.569901235	4.786453478	4.144206201	3.103368686	2.52474703	0.747665007	4.166963983	2.084833401	3.530892585	0.791734296	3.643083892	3.479545161	2.552174632	0.346039693	4.945757816	1.133210407	1.952747771	2.330401027	3.243393384	4.190152769	3.692192126	2.465526561	1.256372699	4.087392457	2.560943591	5.47507585	2.807051086	3.628604744	3.7964178	4.920367673	3.475439631	4.357577873	4.868821768	4.505226713	0.464877101	4.112521991	4.775341177	2.979097854	3.072331483	3.896636924	3.863157016	2.022925428	2.251287169	4.927737534	3.690753284	4.965086285	4.098471547	4.708469101	4.503314855	2.684088184	4.545998626	3.65545313	4.437748359	4.394655802	3.010988388	4.008899078	5.061204893	4.13886103	2.45401195	1.953983917	0.205296111	3.988508878	3.813906086	3.707777488	4.477249749	4.648108725	3.046462587	3.690242651	4.519137849	5.1733046	0.195216736	5.019899417	3.446353932	3.510694699	4.758013647	3.154688663	4.152636032	3.399446589	2.541226364	4.92704426	3.744509154	2.332051425	4.561346499	3.57022554	4.720462895	4.715345792	2.291911696	4.097627684	4.532155882	5.261171351	2.098449001	3.664599928	4.43512973	4.780002575	4.891994981	4.805086124	2.629334533	4.530957138	5.327150648	5.248427446	2.382705331	0.057546539	3.49387728	2.316846724	4.599308269	3.672655713	3.130079744	2.377536285	4.285937724	3.787358796	3.171858257	5.045323833	1.340592909	3.751056574	2.460418932	3.078672472	3.918548763	1.893434581	2.819125659	3.740268046	4.730973595	3.719944661	3.311735829	3.076664299	4.021877549	2.465209616	4.785891472	2.665612199	3.02438261	4.853185391	3.283182185	3.280061113	2.014361398	2.579407251	4.49755281	4.675171878	3.016821513	5.249820573	5.066117161	4.790910444	3.373832383	2.868966011	3.719006536	4.409156516	5.319092951	4.884747212	4.088902671	3.844311318	5.100470554	2.821026404	3.513738633	4.194823456	1.741775181	3.071345918	2.167536565	2.583908025	5.001021835
+Deoxyhexose	3.760568554	3.809186227	4.226145461	3.997356997	4.084736387	4.296965209	3.849157381	4.127491988	4.613837607	3.417551827	3.560839941	3.786335624	3.807161832	3.447998581	4.160597935	3.856635697	4.332878095	4.66252168	4.216584698	4.380411419	4.291223004	4.238279137	4.81272652	3.666481167	4.732201236	4.703935912	4.430350757	3.99189936	4.04915368	4.504551033	4.731582287	3.771718494	4.227191288	2.811917615	4.240014592	3.918430457	4.543848436	2.705095721	4.553469946	4.293614273	3.956723771	3.034497894	4.30681946	3.978471133	4.054244916	4.426937759	4.111246294	4.362523867	4.254576603	4.001677866	4.509975075	4.258775465	4.394193453	4.238967392	4.109243502	4.584278613	4.692692991	4.299318717	4.185801008	4.271784759	4.239609366	4.111442083	4.180050098	4.348285204	4.185535603	4.317112125	4.637157246	4.401406269	4.816315249	4.385098524	4.483539194	4.560590374	4.303483935	4.381171873	4.632834934	4.544035911	4.421060336	4.802983751	4.625538306	4.174496985	4.352943162	4.456902753	4.300962505	4.303691571	3.607576534	4.329142002	4.294692643	4.412638325	4.411008838	4.626010898	3.349336208	3.440375157	3.807978058	4.412379809	4.125696009	4.291631359	4.162927259	4.570754258	4.586271583	4.400470215	4.41110147	4.420855334	3.603408955	4.215333602	4.072682122	4.766518096	4.435857511	4.525217886	4.294454377	4.396683784	4.593248135	4.614804934	4.492702568	4.067914786	4.576610098	4.152063026	4.328666397	4.241052345	4.303866199	3.996685258	4.320849142	4.295031702	3.78814012	4.36435315	4.56429552	3.483083903	4.726027769	4.791514429	4.386124626	5.109249774	4.415854105	4.79379773	4.969251572	3.98918257	4.328383776	4.438974955	4.593483943	4.220451372	4.59292316	4.475351987	3.768811919	4.193401864	4.884088421	4.136397083	4.65724137	4.562357317	4.685611444	4.542884259	5.04125391	4.433384581	4.135259054	3.81497526	3.890972055	4.849193602	4.559505243	4.518003633	4.504955641	4.192956485	3.842609046	4.896459721	4.251055747	3.710024137	4.272208612	4.274836079	4.302148815	4.22096369	4.141296459	4.568607834	4.518316365	4.313603516	3.945305511	4.469963909	3.70663822	4.238006944	4.195157787	4.087620975	4.056777141	4.634997888	4.271058587	4.402391067	4.168505033	3.538183103	4.599999019
+Dimethylguanosine	4.052598091	4.269906676	4.197531974	4.350022732	4.408428725	4.310143565	4.315772202	4.497621425	4.248062177	4.385290686	4.31060815	4.439865506	4.117313141	4.238034116	4.349461783	4.267852304	4.523557723	4.177409002	4.443593705	4.249982427	4.264437279	4.315286246	4.263334536	4.368490467	4.158555509	4.053279803	4.335105522	4.416714625	4.524236962	4.447563007	3.892995373	4.306731769	4.348326754	3.870416412	4.323312776	4.132845502	4.220468862	4.120617112	4.113696024	3.995702319	4.411970414	4.103047742	4.153782928	4.142907138	4.210409088	4.323331744	4.420929126	4.301298717	4.409565295	4.38043486	4.147382346	4.544228438	4.318337512	4.445982334	4.343192459	4.289728938	4.342153391	4.251355065	4.4803938	4.321025999	4.495658489	4.342892479	4.359914926	4.509807301	4.618175277	4.525792351	4.347023552	4.407776621	4.165750492	4.472909617	4.503917805	4.224508207	4.450533444	4.688727091	4.368343997	4.077805299	4.268858755	4.339474419	4.461990079	4.507822879	4.156882681	4.288235055	4.404183377	4.473328106	4.499344729	4.190944073	4.350903492	4.349052698	4.420649696	4.388287448	4.490991976	4.41048368	4.328792027	4.149446407	4.489456219	4.489672244	4.472116071	4.452227831	4.691774533	4.528826723	4.204184628	4.374788165	4.490225441	4.436155858	4.357635183	4.376995788	4.501521918	4.3427077	4.266639333	4.423609822	3.928622121	4.236910743	4.265015662	4.382973877	4.200708016	4.145651715	4.266810415	4.246853829	4.34511265	4.438016744	4.767733324	4.29671889	4.48632068	4.341425388	4.597428982	4.442621963	4.105507983	4.140298855	4.361849439	4.282905367	4.465095606	4.381214155	4.260714789	4.618260841	4.560164845	4.299429652	4.30788004	4.252873069	4.077630542	4.192799426	4.503213288	4.257484628	4.168284546	4.486169578	3.980735647	4.181693719	4.487989479	4.068118023	4.251887455	4.294833602	4.304977814	4.425565166	4.387552882	3.975011807	4.39090676	4.444197383	4.139105746	4.221659862	4.37468351	4.392707281	4.738718881	4.507497005	4.437873767	4.383635659	4.348774175	4.257027772	4.358071689	4.484260226	4.596796355	4.466143315	4.469527013	4.051247802	4.408126087	4.313469692	4.455645709	4.408337932	4.442947164	4.517358742	4.481542797	4.237602377	4.543725868	4.547476016	4.412187226
+FMNH2	3.565083008	4.208395129	4.034408777	4.233036501	4.597363712	4.19974499	3.970691407	4.554182224	3.873713186	3.734016786	3.958395779	4.336754873	3.732100313	4.252491589	4.506793318	4.101970496	4.340524455	3.913764145	4.400011601	2.592784091	3.866454478	4.339455353	3.951149386	4.269054968	3.396649215	2.536137908	4.268475381	4.383205167	4.640872044	4.526935297	3.847653437	3.8707237	4.429443753	2.479225461	4.441108271	4.418227033	4.19061762	2.968350983	3.631480073	2.927251401	4.465081322	4.005022162	3.727870408	4.232394961	4.161865497	4.480744315	4.296695206	4.244514342	4.073333018	4.236326175	4.17107333	4.798755543	2.764623987	4.633891158	4.248045477	2.734752171	4.096033932	4.096888095	4.614751154	4.466184229	2.998210284	4.43540726	4.271288795	4.445165955	4.474167064	4.702870404	4.422856676	4.528445732	3.028079815	4.566069801	3.92724642	3.790738407	4.518227897	4.715110648	3.899335873	4.171738237	4.082420215	3.885569944	4.428287521	4.526961694	3.615976946	4.477902713	4.387443716	4.529906944	4.32881877	2.6098687	4.352588521	4.070361752	4.282696156	4.16274804	3.981768396	3.773867985	4.243990753	2.618928452	4.607593133	4.821916592	4.516175475	4.547547496	4.536692842	4.29938213	3.740287569	4.580086966	3.293707814	4.550790012	4.240547001	4.398862883	4.456629878	4.296152996	4.360058458	4.338842809	3.981786801	4.108237518	4.513641957	4.487776783	4.00457189	4.448333881	3.390934494	4.378852533	4.276945574	4.252699458	4.69485089	4.524718011	3.867898367	4.304310168	4.712737057	4.359022191	4.18511935	4.156708485	4.524617808	2.933984202	4.566067474	4.008171097	3.160981709	4.681638156	4.542660818	4.370196964	4.757255946	4.752066823	2.697363186	4.064090106	3.919573286	4.369840441	3.043694503	3.222456334	3.301555156	4.225423708	4.3129138	3.422755742	3.174700911	4.165784489	4.369309296	4.570857596	4.45759381	3.548831629	3.666590862	4.230115004	2.932419277	3.983732741	4.158114109	3.911488775	4.35561988	3.155183627	4.477923661	4.599414643	4.486222695	4.242439208	4.396911723	4.687778973	4.642563981	4.419447014	4.510127003	3.782346568	4.432969278	4.386810204	4.40141419	4.252857393	4.709510445	4.666792332	4.700792166	4.427825877	4.476774363	4.532662808	4.535470512
+Fumaric acid	3.567560782	3.840096674	4.384063693	3.416630038	4.091963642	4.012107192	3.671532307	3.840724307	4.881027453	4.009271949	3.83179901	3.802339511	3.844749988	3.722821152	3.948375326	4.03025341	4.001416754	4.680681503	3.98267978	4.378819798	4.242766105	4.244078263	4.68821659	3.771889587	4.797782976	4.904606977	4.143319579	3.722666007	3.767446777	3.908773927	5.024939027	3.983507301	4.073936288	3.697942238	3.97825002	3.812893158	4.525422476	3.822121327	4.736023443	4.15440702	3.860333481	3.662480191	3.736597845	4.069205605	3.801466619	4.290407375	4.045010884	4.096662862	3.978596862	3.558277588	4.213042242	3.998573131	4.411598194	4.163943213	3.912899608	4.510803499	5.107341943	3.876044905	4.199766504	3.762082548	4.485876962	3.944954794	4.112209759	3.776608609	3.841772354	4.183303934	4.252617734	4.065853899	5.140258281	3.938473959	4.511974928	4.811590656	4.198253839	4.208241735	4.606903937	4.548983254	4.569392809	5.020436127	4.112396559	4.073816653	4.622626686	4.183176556	4.161016879	3.975057034	3.947501889	4.091334494	3.846246067	4.689107582	4.408307776	4.436301373	4.058452436	3.754350401	3.864976008	4.105540287	4.032899586	3.992520493	3.876083173	4.830667323	4.178699596	4.806959236	4.142349942	3.900269796	3.829991891	4.069802645	3.990968431	4.345192778	4.595581854	4.266618517	4.022117896	4.2077283	4.873141791	4.790806951	4.143331351	4.094063623	4.511287966	3.988210369	4.196524176	3.935910174	4.095708386	4.193018366	4.10955338	3.853243642	4.133924963	3.975114206	4.085273535	3.91948594	5.075094791	4.617504151	4.101968871	5.241395328	4.089361868	4.640535889	5.21518482	4.173129367	4.351925828	3.87254539	4.146135801	4.205913808	5.011946149	4.609900403	4.102699737	3.991920093	5.245301831	4.134617829	5.075064684	4.528611131	4.848768098	4.710690867	5.382441854	4.432107411	4.176137807	4.038783659	4.072610148	5.054446544	4.476023621	4.662139994	5.014253699	4.409877664	4.1779154	5.462612524	4.178397702	4.034830849	4.046387035	4.020659596	3.873157913	3.610232993	3.93682221	4.212162178	4.032269381	4.134989667	3.741292877	4.086220984	3.641054179	4.078297846	3.979560896	3.951426663	4.0507192	4.356254053	4.108875888	4.459749533	4.305009784	4.154146083	4.471819148
+Gentisic acid	4.300974169	4.584677426	4.764176038	4.06266317	4.431808402	4.238883353	3.866571129	4.217908822	4.388629571	4.663981312	4.266877372	4.291444878	0.925459206	4.584132488	4.356579628	4.152886084	3.777807654	4.462717416	4.187362508	4.379184867	3.994990552	4.489944186	4.177670591	3.197646075	4.143611401	3.998708926	3.488895287	4.49213756	4.291209398	4.310998967	3.958936408	4.037913033	4.701580941	4.380518732	4.355886643	3.570932345	4.595141442	4.186372302	4.673993801	3.240354603	4.22317143	4.34362375	4.06939992	4.537082183	4.039645221	4.34576338	4.055249872	4.140239099	4.601503269	4.373333044	4.336395925	4.395472016	4.083270269	4.881782054	4.617221475	4.310419799	3.693682469	3.971810821	4.528144875	4.654841123	3.768661192	4.786458501	4.521853109	5.025644074	3.982728888	4.848774131	4.419929142	4.195207149	3.71952507	4.694076213	4.252431764	4.098580155	4.457247277	4.271601463	4.129519744	4.02609141	4.734731284	4.686301384	4.478153894	4.398400702	4.324726125	4.104525334	4.22576513	3.419782328	3.78288979	4.23034049	4.199261975	4.225005783	4.698532517	3.428063992	4.188785882	4.35534811	4.201475341	4.529711902	4.681479154	3.263892525	3.886368369	4.11201537	4.178380299	4.436971903	4.02957784	4.773213652	1.366079912	4.477947005	4.030246108	4.148919747	4.162430993	4.511599374	4.916967387	4.294664201	3.992813001	4.053692075	4.928164052	3.862644014	4.162641544	4.662465559	3.779869486	3.886963784	4.183640336	4.350930643	4.240007248	4.011548539	4.574527801	4.415473142	0.878222932	4.305325216	4.526488439	4.260930169	4.342992414	4.46895081	4.893847683	4.419042911	4.277484652	4.3533748	4.595113826	4.43884883	4.237103947	4.714395742	4.393736504	4.536663736	4.055413049	4.274321753	3.943228905	3.738522556	4.025149465	4.179311502	3.926101948	3.936766844	4.675558878	4.356676059	3.842253879	3.964004114	3.86112861	4.058941978	3.860813279	4.142543209	4.165567663	3.698324423	3.98721059	4.297250947	4.079649787	4.138448054	4.547512441	4.036246312	4.349987054	4.236659067	4.280257663	4.266744636	4.379716616	4.532161215	4.077253524	3.841269212	4.696532349	4.528242826	4.410324016	4.402729127	4.101888156	4.488183103	4.018575723	4.366776262	4.513499356	4.807457299	3.686177008
+Glu-Val	3.70666622	4.310927172	4.289508698	4.376817954	4.72188894	4.392127881	4.049237595	4.639082002	3.821355703	4.266130415	4.284175627	4.378978069	3.906109263	4.152752192	4.350452304	4.362779118	4.416866844	4.527326869	4.135738598	4.238758535	4.059163904	4.270617853	4.013038556	4.101742789	3.924571246	4.220714116	4.744405675	4.115053019	4.417116589	4.381296648	4.039283935	3.820099447	4.405153911	4.044221147	4.017472529	4.608555228	4.447626989	3.74522803	4.315010353	3.920601108	4.564197092	4.019064285	4.090617721	4.529227654	3.985450945	3.837148292	4.054284957	4.515650688	4.295487951	3.897571748	4.568120016	4.202248138	4.493703478	4.002694787	4.397870233	4.276456292	4.464801323	4.48006596	4.284473803	4.452749729	4.583315737	4.176740017	4.436546934	4.043574325	4.48191981	4.518593587	4.582609617	4.550368273	4.194412184	4.430053168	4.332653306	4.516097638	4.122816826	4.418055309	4.311167887	4.527135021	4.193220117	4.325525823	4.431114072	4.412475696	3.961759124	4.472920562	4.491854826	4.353161204	4.230446609	4.461841701	4.240114051	4.261996417	4.229056336	4.509750988	4.594264015	4.265426127	4.158068857	4.367438388	4.479172751	4.624056505	4.2117965	4.062587596	4.479710338	4.327326786	4.204462767	4.438829314	4.363576514	4.287107355	4.494813529	4.32899983	4.615795946	4.378240925	4.464453227	4.317035795	4.20294491	4.275224415	4.379870567	4.350606526	4.384260999	4.290580334	4.087801267	4.383898237	4.268091741	4.44075611	4.358408187	4.295002064	4.315325088	4.458625434	3.958149971	4.63928543	4.264634104	4.527305062	4.323019435	3.869954663	4.216087189	4.561983858	4.258991725	4.630221462	4.283141961	4.360775599	4.30971222	4.117800265	4.327466748	4.554773463	4.363406949	4.062461163	4.427888115	4.487732816	4.259478468	4.351510889	4.559948566	4.207323508	4.396105927	4.269430146	4.537192424	4.575133862	4.53503675	4.208887536	4.060288407	4.242601782	4.216701385	4.423571944	4.045791977	4.149163676	4.435973623	4.243145897	4.487064413	4.557092107	4.444706032	4.492528407	4.446077652	4.609683839	4.418081995	4.203722142	4.372006572	4.403779348	4.40372037	4.10756845	4.560273507	4.467803675	4.46799011	4.300581145	4.497071019	4.029266802	4.094641593	4.384376434	4.555933527
+Gluconic acid and/or isomers	4.288424392	4.586464143	4.096406768	4.743170328	4.614798261	4.334139437	4.334812906	4.311405036	4.302074672	4.417309999	4.492846018	4.287708199	4.069351094	4.338178918	4.244554179	4.155565546	4.455517406	4.305656617	4.286882088	4.501016356	4.633382629	4.237331943	4.333312107	4.541545839	4.363970996	4.250851577	4.229871214	4.124341226	4.302626561	4.223284005	4.27663771	4.66965947	4.437051103	3.990947766	4.410325378	4.406677391	4.289133131	4.891101012	4.59474552	4.024250536	4.30814475	4.335607668	4.465820267	4.238130867	4.152474787	4.477980082	4.775393527	4.331275942	4.315858666	4.86116818	4.306486229	4.463550618	4.255787862	4.565648228	4.098849778	4.225365836	4.464309223	3.951214582	4.294821998	4.204050582	4.520976448	4.192166713	4.251692465	4.571597715	4.395211919	4.502530481	4.382810711	4.396060235	4.297746803	4.172879836	4.648445547	4.435480638	4.334860488	4.637108479	4.419658139	4.038422025	4.319330704	4.685101468	4.208779342	4.502420339	4.093845636	4.127934308	4.16859421	4.535808364	4.673648155	4.419672503	4.140732801	4.196191326	4.333772597	4.291233588	4.79131544	4.498230116	4.181557915	4.215922508	4.339138858	4.57319021	4.529636955	4.612799033	4.919131291	4.9284841	4.471982281	4.440686778	4.615649344	4.287490778	4.262995325	4.201766817	4.54356148	4.292915998	4.369026835	4.312853392	3.857356142	4.098567751	4.645152114	4.501253275	4.126585605	4.119398536	4.511175985	4.006067211	4.728682092	4.19126913	4.784383669	4.218583032	4.547149993	4.409090468	4.51924787	4.12824995	4.338278599	4.230104604	4.403666108	4.136804607	4.492035639	4.543837928	4.421245944	4.644026482	4.823819105	4.457334337	4.693968815	4.540632038	4.515255439	4.454671313	4.490168666	4.268034809	4.538180913	4.562580442	4.488559141	4.456053604	4.957910441	4.0825066	4.871432432	4.450047507	4.351347092	4.611879918	4.301500998	4.042500906	4.746972737	4.307252959	4.202920681	4.146884036	4.55515979	4.707612866	4.960789453	4.41567857	4.30492075	4.287666609	4.258084569	4.097221445	4.200243655	4.569986114	4.752594107	4.230731381	4.115842036	4.035500892	4.018950475	4.149248577	4.255083634	4.193371109	4.197902024	4.609683981	4.444646774	4.222413604	4.686411136	4.698504562	4.655849225
+Glucuronic acid and/or isomers	4.271366191	4.701159301	4.123024802	4.593438405	4.461186024	4.461209004	4.403805891	4.311554558	4.399577546	4.496805888	4.500638666	4.164579599	4.334987057	4.376192557	3.991583612	4.186607076	4.347665477	4.486804468	4.500537372	4.378087193	4.763216754	4.262786103	4.405584331	4.436115874	4.833583028	4.427332438	4.254928471	4.191148247	4.164003858	4.211414357	4.40029428	4.652006767	4.234581018	3.925505755	4.29158863	4.63972097	4.355845373	4.791065561	4.550170283	4.536819879	4.199876416	4.352640002	4.454134858	4.284097379	4.123958468	4.313868915	4.565713644	4.2227023	4.284026971	4.804028593	4.34685005	4.31365789	4.269580119	4.384673516	4.19370113	4.400954361	4.46946632	3.930447474	4.114132741	4.161409986	4.657764195	4.110944031	4.304024641	4.496537101	4.340157285	4.460184295	4.48676052	4.351511201	4.609899836	4.194347929	4.71445962	4.451351678	4.320990064	4.509829833	4.407099529	4.274713387	4.179513012	4.728828996	4.275315177	4.524858145	4.155684006	4.134553771	4.138420925	4.52706411	4.542523828	4.353587554	4.117694967	4.221735263	4.395375484	4.441417	4.757241675	4.557190558	4.336935492	4.313678423	4.165956075	4.438654172	4.317108606	4.643222381	4.823917089	4.757124104	4.526940555	4.293017068	4.634497537	4.304945987	4.128651393	4.236591095	4.62083142	4.253793055	4.260887261	4.463076034	3.947016873	4.252188133	4.601315978	4.309012716	4.218295889	4.104346454	4.651257929	4.102027888	4.576388588	4.296127887	4.925470856	4.236317019	4.473424798	4.420078908	4.581094731	4.126071767	4.465282709	4.370626161	4.4526407	4.409319087	4.353225366	4.578216176	4.780284989	4.689984852	4.724880212	4.400270774	4.637205492	4.533178539	4.637404525	4.365253024	4.289205138	4.772162488	4.718525802	4.572691117	4.615688571	4.483896448	5.031608579	4.205305746	5.033855141	4.49037167	4.140360089	4.396103662	4.110661472	4.206002781	4.684798049	4.464536729	4.339877584	4.109274715	4.508938492	4.848693614	5.033430477	4.367734941	4.334701612	4.248635497	4.240374668	4.032511335	4.236367275	4.649372693	4.771255786	4.283868821	4.06419123	4.137905682	4.170213881	4.250849781	4.19224627	4.149106184	4.20204857	4.833398932	4.340235864	4.415464831	4.563314371	4.694615119	4.555721553
+Glyceric acid	3.928441136	4.286770493	4.273123	4.606753207	4.64100415	4.429627888	4.612894346	4.610948045	4.202411791	4.221061658	3.878630073	4.428565809	4.445767061	4.515143855	4.210898193	4.166359906	4.575555081	4.580435326	4.297340458	4.197865321	4.334587751	4.17863049	4.178598739	4.100926903	4.345698323	4.084210798	4.267958737	4.1002765	4.204520988	4.199363764	4.499614778	4.386924668	4.700949574	4.279806529	4.27608955	3.6171838	4.389084605	4.936596686	4.839891844	4.257990692	4.347674977	3.954513416	4.156313677	4.302203696	3.851900697	4.32199623	4.610968647	4.072599081	4.297140004	4.337220064	4.295564024	4.14503705	4.557721906	4.297157481	4.535912267	4.513219312	4.073307459	4.309830895	4.261370736	4.169953605	4.325160686	4.125384861	4.492016277	4.182951346	4.27418143	4.455514949	4.252490733	4.135499815	4.959001676	4.208756998	4.255658201	4.510071226	4.351455709	4.353018111	4.300336458	4.286622889	4.315764156	4.70714448	4.178419881	4.58680404	4.155225378	4.221365498	4.28357326	4.220797452	4.492940184	4.283305837	4.214136554	4.40030801	3.878930795	3.917628299	4.051372805	4.693443443	4.082046293	4.443490865	4.500135979	4.344568955	4.440062967	4.704294898	4.704993631	4.709719753	4.038714981	4.490687448	4.87576752	4.094444621	4.202122109	4.076262016	4.40792521	4.193863259	4.526814771	4.432636968	4.06035193	4.242366649	4.300016563	4.513712914	4.349278523	4.251172035	4.152005968	4.093420178	4.28415043	4.472345674	4.432557868	4.210783209	4.343636549	4.280924321	4.446766508	4.358339775	4.073934813	4.554157338	4.339725371	4.310721585	4.21488806	4.900726429	4.730866086	4.366523492	4.543976549	4.46448814	4.371120421	4.512298743	4.234110766	4.641300242	4.357193334	4.314671053	4.542279793	4.831016079	4.370132937	4.361551769	4.749356447	4.228493064	4.514822819	4.646515789	4.778158946	4.370142115	4.308389396	4.458286906	4.740605349	4.274681914	4.6164659	4.456347692	4.322446637	4.255126871	5.247732175	5.144088293	4.644289353	4.324081338	4.017114805	4.166832239	4.409090138	4.105460028	4.168033923	4.255789191	4.44799317	4.128816434	4.226452017	4.031518286	4.13311698	4.044891998	4.146103434	3.781074624	4.391660363	4.034566721	4.341684644	4.515700719	4.236870172
+Glycocholic acid isomer 2	3.536032693	4.157624454	4.298946708	2.519657942	4.743202379	3.39570504	3.371440111	4.421920583	2.503637125	3.624656055	4.147178348	4.158125946	2.648425962	3.422973331	4.483293618	2.665736818	3.505113524	2.512092533	3.383278939	5.112191409	3.272766939	4.208323	2.575356958	4.115082081	3.217045903	4.702379575	4.561483821	3.471252879	4.577166533	4.186974325	2.474061884	4.112328406	3.587844246	3.826763987	4.900055495	4.585315345	3.966187289	3.56815921	4.2549843	2.710511973	4.549213369	2.246006939	4.084428672	4.464554527	3.730727402	4.15048329	3.659977118	4.593120958	4.410260041	4.042066293	4.564941294	4.248780654	5.039407221	4.396215615	4.220211336	5.106940358	4.188273973	4.753432265	4.719703688	4.549634781	4.655360686	3.886329136	4.365732779	3.918807491	4.818029932	4.939282744	4.201920401	4.089130179	2.844922931	4.433219112	4.525999827	4.725981348	4.001099757	4.623524075	4.208678699	3.940473596	4.967101792	4.200734883	4.209750137	4.908367108	3.872810389	2.577793143	4.33765289	4.404178344	2.543490516	4.141548374	3.508112087	4.12943616	3.660550284	4.220594551	3.687523719	2.767088158	2.443559356	4.510595559	4.484435491	4.633007682	4.233395418	3.393447626	3.433010365	2.605926666	4.858259157	4.643363581	3.075541631	3.834661675	4.803825432	3.236413412	3.85235151	4.605758379	4.548668362	2.761326164	4.103823816	2.186710204	3.346652109	4.262282784	4.383628735	4.154928305	3.173874266	4.465277975	3.700816243	4.12181461	4.589971494	4.310824712	2.847264644	4.372200803	4.666494075	4.479254269	4.441723528	4.306119965	4.413075493	3.674599668	4.501349894	3.974337969	4.536102309	4.374249149	4.402790156	4.102828814	4.641836485	4.931167503	2.540533851	4.016734529	3.882649308	4.611452286	2.917099233	3.018699354	3.862667826	4.569708658	4.195328578	6.025757653	4.717900745	4.109461592	4.262823299	3.959607876	4.473052464	4.108500163	4.242025512	3.949034217	4.2055663	4.035383383	4.068856044	3.819168201	3.361419303	3.006057786	4.160477165	4.629322278	3.931442908	4.583369317	2.52265633	3.864044121	2.979836788	4.045046817	4.267926146	4.048694802	3.926404985	3.843748764	4.59413546	4.698549998	2.714472817	4.412781845	5.234317683	4.536384237	4.202485253	4.682541821	4.487952687
+Glycocholic acid isomer 3	3.467331262	4.170019176	4.04584231	2.687939091	4.763984145	3.371073818	2.494700341	4.302818389	4.45399502	4.165655862	3.527396783	3.730585908	2.629218779	3.974577013	4.802508576	2.743153524	2.656180829	2.639756175	3.542011058	5.402272234	2.433761955	4.001526184	2.580462292	4.183075561	4.532942515	4.91137872	4.161312222	2.591561029	4.393354458	4.274987453	2.624819769	3.167670574	2.525878409	3.44211031	5.054551403	4.65929276	4.194470749	2.762163163	4.203149754	2.681079551	4.338768539	2.388412598	2.502714904	3.778795532	4.125938628	3.591436427	3.984097743	2.500698032	4.518881937	4.225983659	4.682757884	4.339686802	5.162326893	4.56970268	4.178683	4.353258076	4.492312217	4.49550535	4.829897118	4.121161592	4.959909396	3.67359465	4.326996595	2.466536354	4.471239798	4.762237981	4.006352223	4.059831908	2.891283149	3.855337397	4.403548201	4.596942517	3.847451042	4.599716326	4.11146372	2.995880319	4.914134649	3.623684349	4.054143915	5.154447667	4.209719859	3.197338344	4.342324125	3.64608438	2.673888777	4.184418421	3.49755383	4.102705898	2.847451728	4.069953636	3.151155642	2.897919474	3.535559038	4.476392851	4.506888278	4.640959992	3.695300023	2.634711625	2.705573898	3.892964816	4.868357281	4.741362155	3.804761636	4.090670268	4.849567967	2.684060467	3.98536555	4.767495699	4.624236904	2.739978116	4.235944884	2.323464628	2.334232998	3.679268851	4.505571868	3.799660576	3.173232091	4.392114814	3.46296181	3.474923848	4.550923638	4.610294603	2.946620374	4.148855703	4.267692032	4.509845676	4.237966062	4.153686941	4.634871583	3.476856256	4.31635168	4.048111723	4.626485841	3.582603081	4.234639337	4.001699954	4.989873042	4.858925268	2.633326774	4.320459742	4.623435508	4.78853966	3.994614008	3.813997328	3.850859237	4.628223874	2.919864842	3.365408732	4.596921597	4.022860408	4.653440735	3.325230069	4.42447248	4.328408788	4.32751312	4.30098646	4.001387705	2.465031453	4.178630302	3.025340403	3.391410045	4.116948408	4.131858156	3.741293737	4.22360699	4.418004585	2.516043568	2.581272632	2.964046324	4.151510187	4.024158064	3.343212416	2.479626288	3.055575302	4.49018465	4.406945093	2.687871809	3.945995402	5.960429978	4.445126639	4.082619463	4.560025299	4.427960683
+Heptylmalonic acid	4.299341699	4.587916986	4.245114639	4.101908743	4.270874337	4.417991574	4.389124895	4.433952209	4.023465338	3.178928661	4.334173906	4.085223134	4.12631072	3.976001645	4.317494727	4.260280913	4.353529838	4.372408327	4.387316136	4.096800815	4.348361642	4.575197828	4.279671433	4.302046194	3.968492364	4.259355149	4.488639946	4.210616387	4.553557477	4.267628155	4.258225225	4.165941408	4.138713958	4.128371814	4.386588411	4.128157269	4.204054638	4.070802904	4.189612456	3.871673193	2.810881009	3.917182417	4.225714769	4.12660887	4.122921351	4.217599113	4.038259209	4.316820062	3.92937153	4.34567719	4.200202588	4.21874852	4.383751316	4.320500946	4.384915425	4.266910187	4.243456253	4.268981923	4.154994917	4.367063825	4.579474298	4.15440187	4.282061347	4.393613461	4.094841008	4.694408792	4.482884297	4.354927869	4.145848602	4.379481338	4.43351869	4.084361267	4.382022154	4.523537809	4.330448318	4.014939866	4.280868336	4.447454727	4.520675798	4.763367	4.137858374	4.36968073	4.384717857	4.290442682	4.336049154	4.306504961	4.135101302	4.430871761	4.002378762	4.380132417	4.322680735	4.729687254	3.921150585	4.533774511	4.389253474	4.308995579	4.315712146	4.302363603	4.65561906	4.253077044	4.446069206	4.403475926	4.407114925	4.46916994	4.447080367	4.383714826	4.33772838	4.342121246	4.386683226	4.586079446	3.92659341	4.030748056	4.501346433	4.442128437	4.167966127	4.426717505	3.93526222	4.280209598	4.400839445	4.287299163	4.822050529	4.280223497	4.300257928	4.197441025	4.39458742	4.363714115	4.366069656	4.369664727	4.406489142	4.265505322	4.46858944	4.551488409	4.457948422	4.635960338	4.381154144	4.441256531	4.625869451	4.586694526	3.830120094	4.547904731	4.203003359	4.357710018	4.215141513	4.704270183	4.490997194	4.511836712	4.773444499	4.288127062	4.739196982	4.46211346	4.375795785	4.252357671	4.233088587	4.372344159	4.435643736	4.256285744	4.265061084	4.210479466	4.536633127	4.537628515	4.676421216	4.370838851	4.54567416	4.247712169	4.655694544	4.446052547	4.538551442	4.673979925	4.886256786	4.31906369	4.307278845	4.344951304	4.306520411	4.033535609	4.392998165	4.313706179	4.46248253	4.464805334	4.315697852	4.568915849	4.203649774	4.68775279	4.641594557
+Hexanoylglycine	3.700494627	4.288871652	4.154404935	4.076289465	4.575927515	3.904992197	3.877884894	4.230920953	3.912197505	4.273305742	4.04434945	2.993146422	3.84732681	3.773504324	4.685415827	4.26524319	4.055709818	3.874207291	4.721702794	4.721865525	4.074654967	5.165928117	4.217471496	4.759010737	3.440134915	4.036433773	4.111448656	3.696996627	3.828093211	3.969416085	3.371515451	3.893078862	3.924494652	3.744384645	4.299485384	3.825071824	4.292822345	3.472324466	4.060129116	4.02139235	3.602056594	4.019331842	4.452872236	4.058684176	3.704841558	4.113694448	4.243168488	4.291987266	4.093927531	4.42962114	4.231859965	4.41308139	4.127127886	4.590475637	4.164126598	4.239903169	4.263443759	4.095233506	3.948729151	3.630245817	4.390515629	4.531417942	4.127467131	4.382605722	3.641129253	4.667126208	4.499317776	4.100654988	4.331412623	3.825943385	5.050810051	4.424137617	5.023901082	4.627349096	4.425803649	3.953190556	3.800013717	3.387310875	3.98224588	4.160874031	4.025227766	4.240543744	4.413778962	4.427210559	4.499488755	4.400583094	3.654638749	4.671665856	4.149785773	4.056785881	3.854814709	3.874020972	4.126766339	4.731710777	4.264126464	4.485543686	4.086891547	4.596189218	4.379696931	4.558138326	4.535314492	4.394477612	3.946615262	4.464555803	4.203129498	4.609836496	4.584734376	4.379476498	4.115377816	4.173452852	3.860464301	3.853873629	4.106562063	4.768727148	4.219198021	4.032664636	4.162961393	4.356278414	4.86248789	4.269870265	4.621240262	4.246288764	4.130236692	4.195049429	4.628061846	4.041258601	4.430404415	4.198708588	4.415141749	3.762758065	4.677546029	4.298691096	4.523061592	3.975102972	4.418691095	3.929631039	4.257038095	4.594092916	4.579044601	4.07388784	3.942673155	4.192940523	3.838638669	3.985651255	4.281830481	4.534500588	4.518562277	4.567908445	4.100328869	4.176395675	4.336645865	4.746218793	4.271558047	4.314564898	4.132986243	4.296508856	3.896188465	4.403554337	3.776969919	4.072859857	3.943616844	3.915657387	4.110123161	4.993007277	3.939471184	3.850110737	3.984209632	3.819836878	4.120613502	4.762192373	3.85077852	3.743866422	4.082495999	4.169428674	4.247367805	3.701030497	3.782027769	4.363680085	4.333121886	4.719125891	4.829008954	4.236023979	4.450432172
+Hippuric acid	4.281181406	4.274764926	4.030600936	4.4377587	4.105510329	4.297233813	4.362889394	4.210852492	4.324765336	4.328093819	4.358286798	4.242481939	4.235294745	4.374712297	4.39645747	4.205689469	4.344658945	4.229599057	4.440386625	4.41045519	4.328135438	4.28950172	4.389438315	3.618722405	4.546502642	4.27928942	4.260910723	4.270060243	4.298188292	4.138378854	4.365884829	4.348309997	4.187430215	4.210255226	4.301518791	3.994188744	4.472814133	4.556826429	4.662422262	3.890562992	4.301730957	4.057448074	4.21002059	4.355647617	4.045400853	4.329895602	4.322173362	3.834974431	4.45184378	4.606589789	4.388172638	4.151875298	3.999333439	4.304840899	4.216879626	4.40497743	4.224938416	4.087002099	4.211363835	4.237846424	4.503335486	4.268106624	4.733404738	4.356578299	4.540218616	4.193280808	4.319896168	4.48671195	4.482043682	4.178296434	4.660852766	4.20366686	4.310835914	4.286814768	4.10728861	4.291238889	4.380042706	4.922998331	4.478193264	4.270458553	4.319780156	4.392282318	4.226292111	4.408696132	4.331386823	4.148944199	4.274367842	4.617327952	4.552965506	3.893501845	4.614562993	4.884670776	4.407130077	4.220684568	4.228891984	4.327189976	4.36006739	4.409281652	4.484422172	4.69733527	4.539179502	4.475007184	4.315367934	4.374963685	4.371871127	4.287049949	4.589736242	4.489876183	4.448628035	4.640588131	4.188972462	3.996302392	4.790488834	4.276373806	4.435834282	4.23276951	4.685424215	4.106025464	4.25233276	4.159998736	4.101688019	4.242501128	4.559037747	4.007443418	4.256428672	4.281113631	4.095520474	3.924342946	4.128061232	3.889590709	4.151648869	4.285397077	4.728645432	4.741148141	4.585295007	4.533389542	4.382599634	4.363833136	4.812642141	4.593856163	4.846698618	4.302381024	4.520806167	4.373805782	4.402355933	4.170850464	4.698599386	4.08915133	4.946422722	4.427300849	3.962706786	4.260480364	3.748521079	4.453949385	4.578057907	4.569995861	4.291736306	3.826629402	4.499493406	4.605220817	4.836919162	4.535375651	4.13720766	4.048475513	4.258218387	4.113680538	3.943688485	4.514435711	4.640780843	4.143918073	4.072874384	4.35791414	4.256345532	4.148999488	4.134123407	4.194779022	4.254028219	4.539702312	4.099636862	4.351963388	4.456370849	4.751454705	3.896687817
+Hydroxybenzyl alcohol isomer	4.238095945	3.602193865	3.948782363	3.368220034	4.324214366	4.043064848	3.778587616	4.278639704	4.578267158	3.88599815	3.910158559	4.149224738	3.83544383	3.636450775	3.920965394	4.055184269	3.967744016	3.95438243	3.840417028	4.615547066	4.075727845	4.111320633	4.011566708	3.826437949	4.242439967	4.385580069	3.647015945	3.903041839	4.416234287	4.206459426	3.981062813	4.34793272	4.136204117	4.054272057	4.26208997	2.618565082	4.154186878	3.785708712	4.46076539	3.996754115	4.468887035	3.667304739	3.672568761	3.769788931	3.57958633	4.490505476	3.817725974	3.920914438	4.990518828	3.805283938	4.265493802	4.196331358	3.884832901	4.333636998	4.14591893	4.418813752	4.155670063	3.924153826	4.814997891	4.535243211	4.231423076	3.78947273	4.723121412	3.976255353	4.333769207	4.059959077	4.289629231	3.910171146	4.156976673	4.01458566	4.269220734	4.31459281	4.114280729	4.432281478	4.64705089	4.404234273	4.603482331	4.267855985	3.977068906	3.933572706	4.214823939	3.881594303	3.653798241	4.32665794	3.750840076	4.325983718	4.912840068	4.542411988	4.613574103	4.195678046	3.945161317	3.721114131	3.966845221	3.872586236	4.219960639	4.496731561	3.898041059	4.882479632	4.42627767	4.328235308	4.294927583	4.630495646	4.25622935	4.133590699	4.162605733	4.372019817	4.287660371	4.479711336	4.174157489	4.120745738	3.82068464	4.245268805	4.070527458	4.036357352	4.638982812	4.074242087	3.818249513	3.599702831	3.971269738	3.46108935	4.036540915	4.516148364	4.612132391	4.468767731	4.303020879	4.115533454	4.650413816	4.19214737	4.218245071	4.063104951	4.393212353	4.406739821	4.371388454	3.847027409	4.659754156	4.20053985	4.297973276	4.40761158	5.525149578	4.182043465	4.322445192	4.099210001	4.268751616	4.443693583	4.184085991	4.233128083	4.619077472	4.450312072	4.49148768	4.765013638	4.18336194	4.311638131	4.034342256	4.141411593	4.197153012	4.166333722	4.374668288	3.901828407	3.642516999	4.252584517	4.457777181	3.623378123	4.245376308	3.907968699	3.73256083	3.990035382	4.13804275	4.039730651	4.070395479	4.458161978	4.007137476	3.868736136	3.870190818	4.187933308	4.223019968	3.973337482	4.373276529	4.17072504	3.988192913	4.114129541	4.236625508	4.189598627	4.550228372
+Hydroxyphenyllactic acid	3.959217417	4.7746982	3.457264319	3.805230444	4.567749234	4.413443475	4.398338756	3.899031787	4.182781481	4.052861502	3.701510177	3.727090801	3.832110389	3.945884164	4.001123201	3.93428456	4.061211166	4.452515919	4.651141269	4.221234657	4.551629486	4.014022002	4.347069881	4.607224561	4.140099182	4.623355189	4.229334657	4.610683883	4.300694283	4.257820381	4.196057652	4.033600172	4.190181129	4.363748239	4.36225888	4.529039362	4.58501606	4.721550016	4.48959368	4.031103382	3.887439925	3.421020593	4.209418663	4.399725994	4.344333961	4.233509276	4.196792095	4.46755515	4.057574804	4.237395496	4.512004238	3.728033819	3.203497905	4.328205079	3.501965065	4.175298261	3.96565232	3.880560295	4.33875911	4.003871643	4.612304589	4.336677673	4.282635551	4.047371866	3.778759797	4.369080432	3.951525215	4.112165721	4.409239866	4.004693373	4.986103581	3.88109775	4.408585254	4.225526661	3.201573806	4.27269161	4.190592708	5.077770746	4.44546873	4.287048036	4.288975789	4.541632632	3.806530397	4.403872445	3.718781541	4.298385818	4.279111453	4.435975955	4.342274794	3.669728066	4.055568739	4.270918034	3.77441146	3.899089252	3.607303096	4.20983163	4.151141669	4.290911369	4.457272827	4.208096346	4.338810266	4.145108336	3.792040108	4.198380221	4.170382368	4.466278666	4.586087143	4.012170362	4.277405452	4.562791765	4.407174915	4.395096692	4.316153913	4.261480471	4.14413833	3.634536583	4.757604108	4.003506306	4.410089439	3.781970132	4.968567493	3.797772595	4.079334447	4.09508471	3.745488717	4.053733869	4.335520026	4.609481364	4.155458247	3.339208362	3.996329249	3.983570608	4.74241778	4.360508239	4.407460709	4.266838128	4.281466815	3.462959414	4.29828428	4.223274125	4.378904878	3.402341252	4.387389769	4.499347989	3.862868802	4.648858889	4.977407635	4.258109138	5.093650954	4.190659695	3.598162996	4.093556916	3.690273805	4.444775963	4.035539612	4.211078784	3.60366961	4.031757488	3.953881579	4.932062447	4.902649063	4.325015164	3.961916218	3.655265521	3.477494018	4.067113425	3.748321748	4.847839447	3.844473841	4.281623768	3.542234664	4.720023914	3.979118095	4.135740449	3.923872798	3.877114564	3.662919671	4.687393606	4.39528041	4.843950551	4.546663495	4.766393928	4.61182424
+Hydroxysuberic acid isomer 1	4.144705403	3.914817917	4.118942163	4.016531806	4.513976916	4.522243053	4.285403698	4.342154264	3.924279126	4.366647384	4.469864155	4.976970144	4.162378033	4.049386125	4.240019565	4.334291758	4.542278478	4.389010605	4.138563572	4.438416093	4.498221059	4.303678684	4.221448876	3.988971473	4.435946462	4.241119434	4.262258144	4.79386579	4.488099749	3.945453277	4.393734888	4.397420668	4.301083657	4.380994205	4.127391755	4.204329514	4.254143488	4.44695043	4.522612738	4.381412852	4.299224006	3.990272339	4.394347075	4.040006973	4.567255087	4.435613289	4.400651854	4.212317152	4.542814939	4.375791888	4.329849213	4.359914932	4.458373621	4.543850609	4.11412778	4.447103472	4.20010677	4.538600054	4.228280646	4.325472577	4.252069179	4.220340693	4.351665407	4.3391945	4.023619504	4.489888042	4.523369458	4.20941117	4.194560521	4.249973491	4.361839662	4.005542959	4.648201559	4.56740739	4.081715484	3.848746942	4.26332104	4.124255829	4.460454156	4.827310291	3.995318425	4.229915118	4.291741862	4.610505536	4.647926358	4.868524459	4.306128222	4.257802822	4.21039602	4.58510712	4.60761948	4.639673641	4.077559092	4.409509612	4.711504573	4.776768461	4.126365396	4.93785731	4.456377159	4.556379124	4.541253146	4.192737214	4.559415523	4.296264528	4.140275927	4.299546615	4.115155954	4.381814031	4.24598474	4.379393303	4.347555355	4.085712798	4.860704482	4.45000418	4.254892161	5.085366473	4.269422264	4.103345178	4.335497007	4.616897702	4.650494624	4.36560137	4.357906847	4.19802683	4.246297818	4.304997199	4.580731277	4.383417485	4.153042026	4.193249037	4.532266672	4.210513682	3.877898772	4.41164339	4.553296486	4.392118999	4.255983333	4.245322848	4.375085662	3.501977743	4.11019149	3.071583994	3.923260626	4.251076891	4.470506744	4.150614595	4.652168676	4.312681933	4.581145079	4.319989308	4.123947159	4.698161147	4.258927502	3.898712888	4.282024265	4.150906295	3.804466045	4.475388248	4.275965071	4.427164904	4.597372388	4.447296374	4.269894533	4.885277779	4.668776693	4.038633134	4.296337821	4.311152862	4.769922833	4.330749606	4.32679194	4.05391565	4.559818415	4.063704921	4.851577771	4.229145143	4.338693741	4.20890346	4.325720566	4.55024814	4.458826922	4.683903096	5.206982705
+Hydroxysuberic acid isomer 2	4.295284686	4.351691984	4.050347912	4.476785326	4.474938192	4.145573966	4.098720809	4.632852997	4.448490639	4.39266973	4.312070036	4.109924286	4.219913588	4.19746051	4.592835007	4.327363558	4.446781103	4.636442485	4.355988418	4.409273441	4.483293525	4.489180971	4.196126612	4.267684629	4.141754605	4.130937904	4.209138076	3.754969139	3.764841597	4.207547204	4.096144918	4.259630436	4.124115295	3.927281919	4.183801393	3.832349421	4.299320282	3.783795559	4.2381878	3.96431657	3.111441418	4.162554788	4.260495207	3.82777952	4.173838719	4.212833395	4.274637707	4.48498412	4.508967048	4.528003039	4.251809614	4.616091079	4.283540389	4.189354995	4.476456189	3.082213857	4.221298851	4.294973349	3.226830641	4.158236387	3.568805272	4.326496164	4.241551292	4.572082909	3.973012405	4.594610387	4.543973286	4.112547206	4.019009756	4.150066567	4.40633231	4.628981905	4.693255718	4.92929413	4.296871725	4.101882673	3.812234114	4.507406599	4.338383646	4.823838229	3.478325135	4.083768262	4.449974878	4.437978499	4.963801205	3.795648629	4.06659559	4.327182723	4.071588258	4.532926992	4.645986412	4.465882332	4.163032797	4.536827574	4.753183221	4.986176411	4.415358637	4.520882778	4.464419965	4.560460365	4.467591553	4.226198194	4.470720527	4.492288795	4.126402668	3.183760163	4.4327761	4.103448591	4.326567569	4.218262475	3.959957684	4.027573089	4.309092244	4.813540287	4.148156954	4.395528973	3.701406888	4.394462608	4.841337727	4.788748719	4.317592094	4.31997786	4.414210832	4.614521049	4.819447462	4.444999096	4.569037934	3.928345027	4.471443693	3.788532868	4.413122574	4.50437917	3.681419431	4.218097729	4.163469208	4.123699519	3.992317776	4.669446561	4.223482269	3.988116441	4.136975939	3.637542861	4.089309199	4.453895655	4.100302891	3.990302589	4.709592004	4.367374161	4.568026774	4.206736023	4.44539644	4.899803439	4.437073919	3.986544636	4.334172635	4.382537367	4.253406907	3.942775454	3.870360096	4.428713838	4.568407465	4.289774046	4.107396519	5.493512973	4.558551711	4.230008977	4.175076848	3.683935878	4.419333208	4.775206575	4.084944527	3.944814642	4.579656668	3.637578915	4.442723844	3.962425615	4.349661246	4.164361872	4.476814169	4.510899972	4.21281001	4.499599349	4.112267314
+Isovalerylalanine isomer	3.878689037	4.16756426	4.427536001	4.377871091	4.700257705	4.067620181	3.918469764	4.481128255	3.978227936	3.96921542	4.435000147	3.782618485	4.109885125	4.126640846	4.362388596	4.128542209	4.52046266	4.816274879	4.881582233	4.473484203	4.090203183	4.641664294	4.810348877	4.41061049	3.891813535	4.337487178	4.310444815	4.259243129	3.944113094	4.018618094	3.404236722	3.90479245	4.045973611	3.56345757	4.236182952	4.071445735	4.318295694	4.231806988	4.218238304	4.214393128	3.727828555	4.167320546	4.639434867	3.591083431	3.972759138	4.166871169	4.690375615	4.499454388	4.281409674	4.685818606	4.361562863	4.527869568	4.152581637	4.372755586	3.551508291	4.312019652	4.316304678	4.419733914	4.492847638	4.266300419	4.401639232	4.317832308	4.026809684	4.23402821	3.784390171	4.673714247	4.437149191	4.129383771	4.713260681	4.397070904	5.131916989	4.679517583	4.822632615	4.466989858	4.633423069	3.839710918	4.537968182	3.926495195	4.357528973	4.377687298	3.8955673	4.370500777	4.632216417	4.077669937	4.616216404	4.432957188	3.762776451	4.454513418	4.556774702	4.336794407	4.207343361	4.116813201	4.176629032	4.884450435	4.20362285	4.788865118	4.167782638	4.29098975	4.472214003	4.478494063	4.471465365	4.019199996	4.588555574	4.395139782	4.373719515	4.081414196	4.375292119	4.321794718	4.348816347	4.285083705	4.223500809	4.305783072	4.563254019	4.88167997	4.321640016	4.234083258	4.230461357	4.469616379	4.794666699	4.460056758	4.465879402	4.419359982	4.353482286	4.34405663	3.800365997	4.573624383	4.652764242	4.434016511	4.49687697	3.994820609	4.704091606	4.195382477	4.639577304	4.271099459	4.583881075	4.361528803	4.441861357	4.397484496	4.518016536	4.237630274	3.980313926	4.594907223	4.19330765	4.055409745	4.289049743	4.678795643	4.523970774	4.208343635	4.459245714	4.449298544	5.144795656	4.34052993	4.460696348	4.241310551	4.405114757	4.417538654	4.463953025	4.746246313	4.11508846	4.382436302	4.321566288	4.496524497	4.178017519	4.803421276	4.357605656	4.173412057	3.929985731	4.088210528	4.226973681	4.614434609	4.226166966	4.020699915	4.269074644	4.233774078	4.467716308	4.086683923	3.984197959	4.32306533	4.036782513	4.549852667	5.34643563	4.749275476	4.725939133
+Ketoleucine	3.522784347	3.861881879	3.839057211	4.034677513	4.078886294	4.030811582	4.047805343	4.267998269	3.488479776	4.198069245	4.287264164	3.867967803	3.78285437	3.769634989	4.08887777	4.081537558	4.072513328	4.211880238	4.192746221	4.012416258	3.828692611	4.283847967	3.956520568	4.140424789	2.548341533	3.677585778	4.016670561	3.859831811	4.054434653	4.078033425	3.33608653	4.030430718	4.26964476	3.574594872	3.723144681	3.927695346	4.033660079	4.848883476	3.986944424	3.869654828	4.071363089	3.686068881	3.722594215	4.241460206	3.983362031	4.103256198	3.962928877	4.002679412	3.928708528	3.727543757	4.161231289	3.850190683	4.076822892	4.125873751	4.009543486	4.404597653	3.782862247	4.137503439	4.191406829	4.038506124	4.280495031	3.92966527	4.308019074	3.991823475	4.042428767	4.32753648	4.312975222	4.196583879	3.109829369	4.061428593	4.434328082	4.131824514	4.149933612	4.214480758	4.143904923	4.328402299	3.848935685	4.202825966	4.142391882	4.099579193	3.800830423	4.132821028	4.346008737	4.273154183	3.94789911	3.840887364	4.046866079	4.078569262	3.797634114	3.74102081	3.907901771	3.874289074	3.8549114	4.394699294	4.205591647	4.397073008	3.980323736	4.255340674	4.157183798	3.969991865	3.895664057	4.019581357	3.781553662	4.141971638	4.161000393	4.015411208	4.174416917	4.117735162	4.024833767	4.330538932	3.677130298	3.931391903	4.037318632	4.340830262	4.17221139	4.229656501	3.825924121	4.116695336	4.224813331	4.359040111	4.441488821	4.176207922	4.180839153	4.163833053	3.783676104	4.051837343	4.163831372	4.232623442	3.951647984	3.823312455	3.90111808	4.360216588	2.825294783	3.993464974	4.014417647	3.796855617	3.878765158	4.285205734	4.432123072	4.27614633	4.047265163	4.074745275	2.656454573	4.062305632	3.969759039	3.915112441	4.373375984	3.894389178	3.82154154	4.021733309	4.24408178	4.230270809	4.242521915	3.855018018	3.687941012	4.026763749	3.402025444	4.26360185	3.742488112	3.695978359	3.955536894	4.065041232	4.363756019	4.423605944	3.932973369	4.036659156	4.170043103	4.350912725	4.181166703	4.107573913	4.023646868	4.024618124	3.763540042	4.043427351	4.105615525	4.170680368	4.063520881	4.254683362	4.095361521	4.277928071	3.934981306	4.175478962	4.279006167
+Kynurenic acid	4.012746846	4.068846823	4.157414109	4.392389285	4.296854466	4.323642399	4.009272014	4.356818646	4.165834003	4.267298105	4.310529944	4.320476893	3.85006516	3.923432135	4.214422553	4.194590435	4.29827385	3.975408912	4.337554616	4.620768444	4.006888376	4.365831502	4.225926144	4.200446498	4.165236614	4.17939256	4.43247861	4.250972899	4.207895392	4.365396272	4.004943296	4.019720554	4.338927848	4.066294256	4.184172434	4.473982589	4.342110428	3.955581336	4.368409456	3.707358673	4.339726106	3.805894104	4.012599519	4.499136642	4.224863557	4.518864797	4.38218759	4.501899178	4.266805453	4.266631517	4.20001263	4.500444974	4.467431479	4.542554229	4.487592936	4.178487768	4.561981052	4.606450682	4.464989185	4.370280326	4.482833108	4.382266528	4.60654788	4.319147992	4.555443957	4.357598603	4.370369715	4.560383017	4.355562661	4.518402238	4.711883692	4.480253985	4.290939738	4.452693541	4.33632833	4.238131962	4.318978974	4.276225895	4.490078325	4.645889584	4.325358847	4.324896712	4.231757094	4.395193694	4.45695523	4.495560015	4.326055054	4.265329147	4.414563529	4.56266629	4.545475042	4.211828103	4.101718912	4.406310158	4.526483979	4.389907921	4.476973142	4.1007761	4.387168198	4.518491862	3.754846699	4.277818885	4.481097013	4.508962138	4.509906087	4.249842508	4.425014797	4.541190687	4.455510256	4.284838833	4.387862771	4.339622497	4.587972896	4.312493323	4.388433245	4.286201435	4.183398571	4.0885388	4.309211971	4.522513396	4.632258698	4.556519737	4.557255169	4.462341634	4.466743845	4.320219231	4.158507972	4.300642033	4.259888758	4.278507407	4.415327463	4.293274652	4.130579286	4.196905792	4.330109704	4.452502716	4.336547773	4.245626546	4.312584098	4.350863739	4.461459261	4.414344106	4.19251707	4.388388283	4.394166651	4.510295716	4.315295108	4.289984324	4.076098511	4.465190634	4.369087174	4.245381467	4.548631446	4.310796991	4.44414451	4.398650198	4.24288096	4.273955765	4.147731717	4.40529666	4.575394126	4.358005163	4.259410909	4.506484067	4.589253049	4.418940899	4.441226365	4.508359998	4.746235747	4.348513987	4.450485403	4.401273081	4.294544192	4.283250196	4.5716631	4.43153063	4.376272612	4.649479841	4.405740316	4.449623462	4.514316281	4.60396967	4.77474238
+Malic acid	3.534346694	4.069773502	3.696515321	3.940602141	4.231243326	4.333562176	4.045153992	4.351572535	4.033538577	3.922149758	3.849889509	3.82418732	4.216862635	4.031303531	4.304139105	4.112283888	4.148779453	4.387124547	4.391885361	4.451635231	3.758607255	4.721897754	4.134592645	4.041013346	3.735701363	4.213910943	4.009656649	4.096172997	3.981104145	4.442230802	4.012148409	4.714358297	4.399314509	4.217354049	4.334283539	4.340643559	4.062583465	5.248973304	4.236662417	4.199027152	4.348838924	4.227580863	4.048961551	4.090259874	3.824394868	4.393993641	4.710046124	4.153728801	4.437642241	4.198497145	4.436627595	4.224963236	4.131054884	4.677443003	3.821974598	4.325980803	4.157634189	3.981192157	4.920439995	4.105911481	4.181916656	4.164518002	4.143098072	4.279938887	4.346193198	4.494014743	4.349907462	4.265497545	4.295940411	4.119770543	4.418601906	4.263745478	4.570167407	4.382433981	4.242360277	4.588931429	3.820814986	4.615069218	4.291498892	4.241951781	4.081699621	4.302081388	4.298469352	4.371684968	4.317989728	4.319700061	4.064998129	4.284985339	4.069202503	4.070471731	4.439533243	4.063111248	4.40361471	4.287737293	4.370174494	4.594838809	4.301985675	4.092141633	4.238567472	4.381218742	4.428831304	4.718649562	3.921851947	4.153190532	4.295582766	4.388161779	4.237407758	4.121574866	4.13695682	4.583274969	3.902804436	4.040225373	4.449904757	4.231122826	4.384148862	4.113776577	4.48836889	4.027391622	4.358388483	4.220419514	4.424974852	4.042840872	4.179133904	4.27531713	4.415507072	3.98686536	4.54838617	4.436866668	4.530013431	4.111850208	4.327279047	4.2951689	4.787562248	4.239612869	4.315758663	4.483307357	4.223291241	4.270803326	4.770570817	4.564503438	4.498604428	4.497371502	3.921826267	4.559860413	4.322029162	4.841735908	4.667929184	4.449208275	4.515982374	4.53654634	4.846208136	4.090322109	4.324348253	4.247444891	4.10181752	4.16544904	4.321785884	4.353328685	4.300085179	3.985387538	4.590096164	4.804992446	4.537420474	4.323326933	4.095893014	4.301015021	4.472980245	4.333634287	4.307040977	4.506594072	4.059781111	4.412783129	3.871285467	3.986032319	4.390161979	4.288514173	3.972771953	4.370143259	4.14623146	4.727567341	4.587614075	4.641852928	4.446096988
+Methoxysalicylic acid isomer	4.060952031	4.112546615	4.288847415	4.458436925	4.189122646	4.562834529	4.009719041	3.906832407	4.694805934	4.970444034	4.676988099	4.389579971	3.854946976	4.400599379	4.18617087	4.422786278	3.323350499	2.987293978	4.442835162	4.308571536	4.20391787	4.442077419	4.020279518	3.622024678	4.374117434	4.279265901	3.085641914	3.804577605	3.865870399	4.903225484	4.538105397	3.805652796	4.821084254	3.992747496	4.383416047	3.377111562	4.261983508	2.109093389	4.905334457	3.794701257	3.66638302	3.730425618	3.268374328	4.531302899	3.546849666	4.800743674	4.349585482	3.894923492	4.226748027	4.049590291	4.216032486	4.136902885	5.237012867	4.646455525	4.219377682	4.662697504	3.304849447	4.287288957	4.393472749	3.808821818	4.189535303	4.383886089	5.243215	4.432488403	4.770558267	2.681691398	4.286847582	4.526059106	4.662944258	3.957341615	4.474705848	4.097400103	4.981472367	4.371442564	4.297737503	4.566869793	4.080729427	4.608125487	4.281645984	4.564848738	4.707533691	4.20219478	4.304771893	4.320174224	4.173095989	4.093827659	4.247995928	4.334833513	5.02655211	4.048762631	3.823431485	4.366620072	4.347998872	4.627333312	4.64204667	4.670646439	3.114853134	4.433799287	3.80001037	4.548736628	3.174555812	4.761015589	4.436204017	4.49301415	4.565814769	4.531469651	4.391461859	4.564735391	4.672334609	4.460783385	4.528518534	4.866579673	4.899487239	4.414628357	4.718513337	4.277097588	3.999656135	3.954340987	3.999573303	4.221231333	4.316516412	3.656058164	4.473970933	5.492421166	4.404297627	4.30281766	3.761315628	4.174811983	3.621221229	4.923717544	4.449136821	4.64825022	3.636778958	3.999423675	3.783456584	3.906170957	4.651629702	3.832297308	3.901628925	3.949164973	4.601518728	3.828048787	4.817574135	4.356593453	4.544337266	4.449714562	4.566747142	4.568582937	4.796861927	4.433345479	3.451249932	4.27941558	4.54799299	3.828523468	4.708330493	4.452925761	4.481455314	3.314501715	3.92883579	4.968472751	4.377501869	4.262256203	4.078000218	3.926755553	4.63068174	3.950124247	3.910855988	3.993505637	4.597300917	4.240450343	4.391160926	4.199543663	4.111434583	3.967947811	3.823797376	4.42346304	4.388570988	3.719727183	4.128946671	4.347302549	4.142374765	4.287596947	4.176100819
+Methyl (hydroxymethyl)pyrrolidine-carboxylate/Methyl (hydroxy)piperidine-carboxylate	3.899312973	4.233934536	4.520556275	4.35559171	4.407202469	4.232537051	4.249504177	4.397296209	3.773416636	4.34729037	5.186590378	4.535448387	3.211032645	4.135758092	4.475619099	4.428625338	4.813159862	4.70886243	4.375575493	4.31094144	4.491268384	3.927232963	4.540481337	4.308581507	3.302248204	4.151872243	4.493944894	4.234071347	4.186476372	4.705388181	3.607576207	4.41104398	4.353059633	4.027610505	4.19823232	4.448144808	4.886207118	3.860022872	3.969514647	4.269530066	4.373774713	3.186123341	4.876890745	4.629110049	4.240819844	4.412809091	3.967919212	4.54826158	4.205132004	4.148091174	4.799881689	4.121668988	4.084524739	4.800355421	4.127774598	4.172305401	4.699537804	4.739071358	4.51134703	4.243963408	4.198252568	4.568404225	4.929490316	3.907736159	4.479382947	4.452945705	4.192916401	4.360984508	4.031983903	4.244858201	4.848808398	4.38477094	4.855925862	4.832920554	3.904552233	4.405422794	4.474946597	4.48468437	5.025890602	4.118918645	4.148664136	4.387835901	3.941271725	4.552441989	4.004115908	4.690835504	4.111860807	3.939747133	4.122197203	4.002491439	4.423396385	5.116725057	2.989258929	5.06079674	5.012677826	4.928610084	4.567139319	3.592448444	3.967860573	4.328430132	3.709541741	4.041881053	4.619437975	4.428287694	4.668683113	4.152031201	4.04939548	4.49743367	4.251476875	4.957190502	4.330673626	3.890509805	4.449877381	4.424711371	3.73290667	4.031157711	4.20144362	4.587364789	4.681879372	4.498395396	5.055394773	4.164920652	4.603126063	4.046975266	3.915565446	4.41958122	4.555014517	4.055687815	4.72022915	4.235378875	4.476740605	4.145586119	3.91775998	4.720206579	4.408831277	4.452540655	4.571191837	2.710569121	3.944666136	4.125026469	4.460279916	4.329960954	4.012570587	4.466839367	3.964973443	4.574751398	3.999326826	4.530579731	4.219569984	4.416083748	4.213264101	4.744502009	4.200152861	3.773993257	4.532270917	4.075978117	3.761242048	4.576400581	4.143818844	4.26065744	4.469650648	4.686495435	4.225788269	4.463726512	4.334691214	4.356876487	4.015965341	4.616068049	4.371356788	4.510472107	3.977130034	4.327802404	4.568152085	4.12484649	4.306403448	4.672027031	4.310193863	3.934298716	4.592896303	4.695167723	4.620513946	4.440138437	4.755157467
+Methylinosine	3.979666714	4.191844897	4.362142931	4.272384159	4.487805084	4.378914363	4.139627672	4.35572884	3.799671623	4.216277497	4.341552408	4.426027462	4.212118607	4.031605082	4.295766854	4.249186693	4.433740916	4.077336053	4.282154632	4.127707969	4.176079951	4.203686736	4.253369219	4.305828404	3.803012298	4.13313631	4.479357478	4.188951285	4.591616199	4.428881183	3.446453555	4.002942918	4.264590161	3.938392056	4.225819497	4.407909605	4.22636798	3.961365137	3.997475881	2.092805747	4.407251232	3.742384683	4.119943402	4.087403226	4.14088594	4.203143645	4.225033075	4.372033717	4.483205679	4.332565391	4.304506709	4.515378358	4.176719337	4.675071351	4.215182144	4.218886021	4.364237986	4.215952385	4.641747576	4.29916152	4.40511548	4.354519746	4.374019418	4.176782673	4.567713434	4.601482834	4.311779888	4.373154535	3.890738317	4.43263288	4.719642454	4.181370807	4.610282988	4.448302077	4.258120642	4.263024978	4.065580685	4.24878583	4.515244102	4.50150076	4.181922329	4.311989013	4.386034178	4.587250743	4.382835833	4.020608518	4.27157868	4.393744071	4.161786115	4.324379589	4.074945339	4.202957389	4.223743842	4.208168357	4.403894101	4.591294731	4.41941123	4.348028988	4.508646477	4.516240547	4.329624207	4.368593973	4.29933577	4.417631453	4.240214344	4.511603578	4.358934433	4.47351656	4.273009354	4.427613573	4.081407095	4.224809433	4.256754904	4.335744987	4.221093348	4.353435994	4.220312808	4.282896704	4.452688192	4.481620234	4.758371109	4.281989406	4.279010426	4.311183273	4.594918221	4.313423159	4.410681478	4.333840712	4.481155058	4.272189444	4.509407834	4.470557013	4.029223347	4.413571788	4.398387285	4.418546369	4.468682356	3.752094636	4.210881537	4.02857611	4.373321824	4.338678612	2.27217509	4.396386554	3.14959228	4.256287744	4.534402106	3.999681559	4.218804264	4.121752802	4.349464414	4.482570643	4.318126087	3.981242859	4.082143663	4.233079654	4.053242236	4.210734054	4.294900093	4.365060059	4.405620449	4.247772943	4.670905069	4.713122954	4.422002641	4.339492094	4.33972484	4.562381924	4.653462071	4.385104504	4.271697482	4.186971485	4.26165763	4.196887882	4.257340595	4.35725992	4.339862897	4.803101534	4.332232576	4.536402955	4.383072459	4.401136643	4.547549743
+Mevalonic acid isomer 1	3.329768714	4.01885596	1.55128105	2.800934288	4.112110246	4.144181722	3.266306242	3.548106496	1.450744405	3.890604119	5.414234532	3.434944007	3.288683315	2.659873804	5.281449243	3.823955243	3.887871621	3.940179057	3.968164472	1.437872137	3.499853957	4.560265779	3.755147141	2.599752557	2.23822886	4.753462502	4.459311073	3.910512793	3.394074337	3.86234362	1.986649296	4.373589103	4.483316872	3.188947997	3.643117677	5.631947911	5.778234719	4.342018885	3.787732344	5.411551874	3.944692581	1.768900941	3.544871834	3.707130837	3.779851683	5.463196078	3.5476364	3.717418009	4.011571837	3.720767967	3.892619609	4.392909575	3.770370485	4.641493433	4.054192872	1.57837002	3.398297034	5.241902036	4.532136532	3.792704991	1.717365934	4.096117725	3.899798089	3.897687042	4.13970206	4.280247232	4.491425061	3.875900821	3.741221643	4.077613133	4.425680953	4.029188057	4.485756	3.946067132	3.557552791	4.161107904	3.469574506	2.173480289	3.624065496	3.839294538	4.089084936	4.368441341	3.566072258	3.526212189	3.527633165	4.122670725	4.044074066	3.310279714	3.808402658	3.502572583	4.025560484	3.460012368	2.915323603	4.140850892	3.787825769	3.583514446	4.356772353	4.741681861	3.663322466	3.052734099	3.165872601	3.065972444	2.105901578	4.256446681	5.240803343	3.534537557	3.476192506	4.176661172	4.086790889	4.060151495	3.249549955	3.629384379	4.73777147	4.045241987	3.350672539	3.75042517	3.537314649	3.614248388	4.930515151	3.55285965	4.98577501	3.86112046	4.585115302	3.926586012	4.135818984	3.597819221	4.035827085	4.126097854	4.609116594	2.867036597	3.432469709	3.853016375	3.509530047	3.832708303	4.354521391	3.56524289	3.63231974	3.948999292	4.011461657	4.253022053	3.36635185	3.892230775	1.877408149	4.218293669	3.868060055	3.677959432	3.924576676	3.732474881	4.400633532	4.884217649	3.440541697	3.784883446	3.975001105	3.525072625	4.744875812	2.864421734	4.319293931	3.779487054	3.488463582	3.613148976	3.69844603	3.236850067	5.179596383	3.702668326	3.773538731	4.63146966	3.51188323	4.247238657	4.259951873	4.779933449	3.847600876	3.878634272	3.52874316	3.316667446	4.347027385	3.82093297	3.891593055	3.901150335	4.01205817	4.157738639	4.319196889	3.827124391	4.188049575
+Monoethyl phthalate	4.186149533	3.347641278	3.824038574	3.091727965	3.655938217	4.240828147	3.92916447	3.232053199	4.191019034	4.869509077	3.452697146	3.577856926	3.917557128	3.788281036	4.15534968	3.783713871	2.59111257	2.646661085	3.345677786	4.454533442	3.584592975	4.472116408	3.245582122	1.592161096	3.240506988	3.851157024	4.583003853	3.909560071	2.546271718	3.844327347	3.727405393	4.786231889	3.863192893	3.817315616	3.183211562	3.905220001	4.308478315	1.875277011	3.505072748	3.276251991	3.625287884	3.837302832	3.75108969	4.160431669	3.020595461	3.55861859	3.643076347	4.057017223	3.924223061	3.415201389	3.573439451	3.873738794	5.128802546	4.354731551	3.551776409	3.984297976	3.284431863	3.915980178	4.665948294	3.116653382	4.864481721	3.916022558	4.870521355	3.122522739	4.626306462	4.468088189	2.712161119	3.941118054	4.629057709	5.16256182	4.669070252	4.074333075	4.960050954	4.842911203	3.304665017	4.77712504	3.701976999	3.039650692	3.241481836	4.080715355	3.984561182	5.153158125	2.99543817	4.043905291	3.784858019	4.034692952	2.930379282	3.129481397	3.889687283	3.0324151	4.29209414	2.023701271	4.294901489	3.97783233	3.215635214	3.641038029	3.439987942	3.840928015	4.115968256	3.964875554	4.607871999	4.097981574	4.058786626	4.18082311	4.215871913	3.878959659	3.080075891	3.404764058	4.085073819	4.209089302	4.964286476	3.876730704	4.788699165	3.517087561	5.054329171	3.120099901	3.550672471	2.984302977	2.883250783	2.892385904	5.387827386	3.591682728	1.909198611	4.659684859	3.823808082	4.136709749	3.4930608	4.282988162	3.325438948	4.184967391	3.311638774	5.193632682	4.985035209	3.135515896	4.37760101	3.699209999	4.528127839	3.755191637	4.610147532	5.650792689	5.260533744	3.254067065	4.503890397	3.447802749	3.958665566	5.297744061	4.581762371	5.044901714	3.931139951	4.123857144	3.059027107	5.04483697	3.144806035	3.659856214	3.08950507	4.480084802	3.910751848	5.278054688	4.385351961	4.407322549	4.114040903	2.961346086	3.786035186	3.495810731	2.840106468	3.914692573	4.813414578	2.777730855	4.362417861	5.345533497	4.786583673	3.35354784	2.482702149	3.084784912	3.705556412	3.209044804	5.338140882	3.768419149	3.810374348	3.444242507	4.093356435	4.128964477	4.383778336
+N-Acetyl-aspartic acid	4.117673299	4.428008423	4.20571486	4.385727239	4.253549056	4.363792315	4.17251627	4.426590612	4.146049138	4.229702296	4.185635586	4.379919597	4.468380285	4.24572544	4.449904543	4.130868553	4.581894324	4.261440331	4.677721126	4.604583971	3.983439791	4.529516369	4.385609444	4.257778296	4.371509605	4.200262648	4.342894754	4.601978825	4.323946097	4.263684145	4.200976223	4.349149769	4.218111164	4.094733605	4.303832991	4.269466437	4.245658181	4.222819349	4.485445645	4.087595362	4.354635751	4.182230166	4.381225602	4.26236428	4.204068834	4.39336885	4.407689054	4.49080592	4.41415523	4.357848076	4.230005922	4.389271791	4.540391672	4.460784736	4.464338818	4.462174032	4.28321563	4.171052699	4.415193494	4.263487219	4.445067399	4.352372295	4.271972546	4.429538171	4.442196908	4.613408374	4.289417728	4.152841788	4.328022563	4.444020711	4.749250937	4.456038913	4.313256598	4.451627163	4.285574505	4.134492359	4.168142751	4.361346667	4.427568158	4.524975607	4.201072999	4.338593857	4.300156507	4.386067899	4.505774091	4.33000985	4.403566697	4.423440016	4.204877186	4.292376939	4.497193787	4.548869993	4.306390178	4.188508619	4.345139857	4.422043998	4.252990281	4.704905982	4.691233929	4.577451503	4.420679814	4.600801811	4.423605069	4.360149868	4.216566382	4.417551144	4.494948108	4.374923833	4.313779798	4.154477076	4.162853775	4.38503998	4.23628203	4.317141578	4.437083714	4.202597921	4.677655605	4.449589415	4.290875004	4.145962986	4.81286811	4.536253548	4.588522864	4.196580391	4.231932637	4.346866775	4.373064276	4.464556604	4.296434071	4.398940169	4.589677326	4.708719241	4.521277013	4.470084938	4.584214938	4.323525556	4.621763004	4.437426669	4.397254037	4.148132119	4.522836316	4.471210801	4.496026036	4.322945053	4.397015511	4.281962527	4.711415673	4.083525533	4.549700613	4.414223504	4.41708129	4.441320027	4.34655768	4.332021878	4.551616218	4.353644797	4.093469594	4.177435167	4.543959515	4.378205913	4.980978659	4.547834722	4.49449042	4.263651736	4.402640312	4.547112829	4.397689439	4.381203248	4.799388556	4.554007231	4.225271655	4.387688914	4.287664014	4.363958525	4.464589331	4.357733792	4.4155156	4.49043134	4.341535783	4.107648279	4.72267878	4.761037511	4.60787629
+N-Acetylisoleucine	4.093392933	4.306259479	4.268660372	4.01720264	4.11461914	4.483259885	4.011141232	4.386072995	3.941465569	4.200706948	4.390884063	4.032094103	4.378304321	3.928265366	4.223293581	4.474423317	4.327815254	4.612486558	4.485848538	4.176618531	4.214823765	4.468380804	4.084432411	4.196963877	4.183414831	4.156462888	4.453212424	4.183084163	4.291202438	4.358505132	3.922603205	4.331735091	4.335840166	3.878485743	4.153248276	4.446454125	4.154598899	4.054242817	4.245752523	4.035446854	4.394694652	3.938318766	4.112851835	4.378255715	4.243514064	4.345535633	4.554808438	4.411035463	4.142014503	3.736277591	4.532461585	4.30772129	4.329159225	4.441784142	4.340362581	4.201270851	4.285520313	4.770268214	4.356948292	4.314535228	4.44204279	4.112154002	4.581879769	4.033712503	4.166179151	4.511751867	4.581188785	4.400568511	4.313858944	4.404867557	4.663460874	4.491833269	4.224499651	4.502740767	4.160629404	4.421748443	4.332843547	4.289813738	4.417317207	4.558394509	4.003062599	4.474956513	4.119427642	4.61662265	3.956775815	4.405136379	4.077310664	4.120486533	4.057382775	4.092030272	4.401945486	4.308141134	4.411088489	4.449163109	4.375282362	4.537661873	4.247754844	4.149903163	4.366243279	3.99828563	4.362978727	4.405027141	4.260632476	4.401018613	4.505264485	4.514928777	4.415582094	4.506847965	4.292880382	4.671971476	4.299037457	4.194630615	4.327174605	4.408331738	4.24752175	4.430822166	4.095315065	4.338747771	3.87334117	4.582527576	4.619242083	4.292628349	4.356011288	4.55589852	4.246649405	4.340173868	4.371669017	4.334263343	4.309951004	4.169432674	4.395145331	4.309345915	4.192730493	4.144633207	4.353742218	4.589586787	4.199041104	4.346503353	4.101002997	4.541144759	4.421004561	4.23197999	4.117095575	4.587659761	4.289363732	4.442539084	4.472488997	3.840110378	4.759075871	4.401684664	4.463637485	4.311989568	4.456102108	4.187092201	4.359828239	4.1925079	4.079305443	4.324324347	4.125142065	4.344995768	4.369572042	4.331208257	4.711112204	4.396522132	4.308202854	4.470227797	4.22995693	4.470316758	4.551559001	4.367660335	4.30224457	4.392754135	3.983064735	4.421182554	4.437380697	4.54615836	4.434133108	4.272493449	4.440495838	4.421061622	4.380774708	4.47809306	4.688224266
+N-Acetylleucine	3.411935939	4.478246245	4.266854201	4.027336877	3.237243702	4.370739348	4.049776629	4.321892825	3.719506534	3.747108951	4.324902966	4.38990265	4.544151966	3.928668072	3.717229537	4.238244903	4.179498278	4.553247918	4.585045749	1.252632365	4.036372096	4.197684016	4.094522222	3.968414669	4.04546133	4.032668166	4.370806292	4.006400196	4.258586363	4.072601877	4.038946049	3.906651262	4.151898691	4.146175691	1.373469001	4.485477297	4.262708097	4.607094345	4.201926753	3.849307467	4.496933848	3.935923043	4.213467708	4.013346424	3.896396827	1.387462564	4.362232788	4.368454549	3.426599233	3.040968482	4.571239734	3.789115103	4.509703049	4.926268337	4.091755266	4.156831695	4.177995101	4.5301362	4.837511001	4.247099026	4.169462165	1.360056413	4.712349698	3.662011871	4.210748489	4.290033896	4.090269113	4.499998165	4.25289589	4.182027921	1.446944602	4.720268635	4.205799662	4.378293656	4.663153698	4.159774181	4.280734782	4.147809341	4.01715964	4.055017583	3.730857457	4.556932032	4.318343355	1.447590476	4.000363423	3.845094202	3.636191412	4.130577544	3.91935408	4.039553232	3.998049454	4.223809349	4.178654426	4.158416807	3.982589095	4.645453937	4.103243061	4.084384427	4.254109553	4.059200151	3.457505617	4.118927849	4.073307966	4.285909618	4.766498128	4.180234337	4.211253849	4.197592432	4.49180972	4.840598523	4.402721164	4.23268261	4.003121281	4.057127798	4.193316548	4.195242354	3.934358743	4.480363233	3.700448336	4.399179372	4.155174936	4.635719842	4.139995119	4.399878869	3.892737175	4.20022387	4.080847603	4.803071915	3.605887498	4.489921541	4.676792496	4.985624358	4.353765899	3.847578506	4.006750217	4.635485192	4.14016084	4.685227699	4.316059982	4.979799557	4.357369803	4.442562003	4.044954003	4.977383445	4.48556449	4.888551806	4.408711185	3.900245484	4.725370421	4.65362645	5.009564658	3.969440713	4.698791862	4.8249116	4.337884131	4.424946069	4.392416348	4.179423197	4.485667452	4.317898788	3.909394109	4.506696095	4.679795467	4.164901633	4.113008581	4.226648569	4.369350144	4.547350567	4.587619203	3.418594965	4.223696796	4.10354029	3.880060715	3.991231643	4.152324514	4.347810683	4.213627407	3.921782392	4.251468658	4.288331935	4.107483976	4.453917522	4.512905008
+N-Acetyltryptophan	3.792114594	4.484241506	4.254060712	3.645017863	4.193700821	4.221704854	4.001768564	4.348902612	4.188240169	4.139993279	4.0027179	3.864348148	4.187264768	3.685318475	4.318309622	4.248804846	4.065573562	4.329738641	4.498627819	4.481776916	4.476892983	4.390793115	4.289966076	4.048186311	3.831594434	4.374106781	4.515282319	4.023445727	4.060282039	4.600997759	4.210914331	4.347922408	4.261528699	4.005414766	4.429975516	4.600663853	3.701741009	3.394503547	4.472227325	4.253035585	3.75318104	4.0071026	3.944243002	4.342421133	4.289486428	4.555628903	4.176816458	4.331818138	4.661430532	3.752913943	4.64348302	4.138212207	4.248260121	4.772517561	4.056809742	4.41827191	4.503252594	4.590738081	4.350951834	4.339266371	4.473594178	4.326589448	4.425253841	3.801003076	3.700885641	4.007036576	4.493100353	4.464411666	4.371274981	4.427861454	4.43452224	4.666639615	4.327676605	4.251967363	3.999759051	4.412858406	4.352777472	4.481229505	4.65144922	4.197837027	4.232342892	4.304434567	3.956895772	4.507118499	3.643188166	4.359867773	4.364240305	4.258488936	4.216699993	4.039878928	4.244485258	4.229518949	4.476823156	4.427604468	3.866027183	4.787970469	4.417812308	5.018721142	4.450059403	4.338579722	4.464370475	4.954789196	3.201638735	4.433133502	4.474183756	4.292137177	4.328235643	4.532092763	4.36466385	4.554354972	4.031713914	4.158858555	4.447193387	4.024990973	4.360870408	4.040923085	4.424499455	4.220897061	3.772289744	4.393171017	4.47240325	4.189883819	4.363330292	4.384760209	3.863801103	4.380330625	4.617069533	3.904715414	4.517857911	4.245071693	4.190362837	3.940867629	3.879870286	4.156897507	4.475330565	4.446035883	3.979681451	4.086306228	4.674671971	4.340283574	4.602378257	4.276892629	4.206951669	3.66422721	4.483019579	4.406351128	4.610847825	4.496446835	4.902989926	4.34880434	4.331674836	4.132485284	4.27511983	4.298158401	4.240036541	4.321068593	4.36893211	4.169557295	4.389724451	4.342044039	3.642104575	2.342342656	4.718235431	4.182039725	4.008021848	4.389654512	4.017129309	4.561795533	4.558337842	4.431771598	4.055354436	4.276159044	4.436308004	4.254393321	4.357129041	4.269124588	4.176829148	4.286452011	4.102987085	4.336219072	4.39476028	4.30243077	4.305107691
+N-Acetyltryptophan isomer 3	4.559494909	4.038887064	4.333962331	4.621738785	3.276002059	4.174603772	4.219100595	4.802701221	4.174870057	3.84640755	4.7466645	4.312784671	4.324868794	4.548185194	4.584805247	3.892834504	4.440624976	4.381021444	4.432310469	4.248648967	4.269092146	4.925012546	4.353527057	3.819131366	4.289286017	4.018294515	3.576258674	4.640146179	4.427638725	4.234870766	4.071449945	4.056532422	3.831339194	4.028401182	4.420406876	3.77497406	4.470605833	4.79935696	4.317735216	3.77618964	3.837427645	3.771032017	4.688330955	3.99392049	3.620562851	4.369688566	4.33467519	4.686165045	4.390923256	4.424870795	4.337925813	4.349701531	3.869069084	4.603122769	4.290506836	4.60452742	4.178865675	3.678022694	4.612135005	4.386374325	3.982315278	4.257497548	4.529557877	4.217134178	4.373914201	4.279557688	4.136927665	4.448094501	4.368341473	4.747791917	4.765930372	4.054875763	4.472394483	4.748793421	4.965176171	3.832536011	4.493240282	4.347522955	4.25422	4.533289237	3.66198122	4.3688315	4.613272754	3.592792063	4.368091112	4.061858222	4.075893527	4.128221256	4.340897786	3.513404387	4.123312024	4.634084655	4.390508986	4.398026065	4.59079396	4.26069176	3.423228464	4.100723617	4.674345999	4.233932367	4.236726596	4.666772698	4.604615242	4.281942972	4.596424557	4.509286784	4.037164938	4.403692163	4.324546197	2.678111126	3.823563064	4.004818673	4.726344276	4.523393088	3.991258749	4.353642617	4.24758893	4.288624427	4.126483191	4.423399235	3.795463806	4.160351387	4.938242983	3.845472216	4.353668593	3.980657593	4.360862367	4.315415115	4.341601385	3.401314049	4.581188597	3.823257638	4.352312901	4.184954251	4.328007465	4.484669484	4.579685188	5.108833669	4.182741259	3.917922457	3.95667289	4.649023815	3.999073448	3.652302618	4.226307164	4.367943253	3.772799342	3.66003382	4.731834228	4.358107107	4.388836368	4.315565477	4.61860606	3.959845783	4.271825723	4.20499549	3.923169218	4.345935741	4.472189153	3.579747925	4.718615767	4.32642541	4.751658536	3.913796202	3.878454568	3.940924297	4.248683428	3.996379832	5.017935618	4.423754207	4.866064129	4.104907422	4.648059583	4.128809763	4.484915832	4.138861231	4.310123876	4.116370852	4.316416182	3.922917461	5.024165168	4.768230502	4.413212414
+N2-Acetylaminoadipic acid	3.631931485	4.493697972	3.904043409	3.997636224	4.330821932	4.210519908	3.980256318	4.409265825	4.497058936	4.168541461	4.255754455	4.456862101	4.034675732	4.068235177	4.431279698	4.286634726	4.501533483	4.484303217	4.181696443	4.420602819	4.131043532	4.187416093	4.047494495	4.159603317	3.998529794	4.025050916	4.340780859	4.000968018	4.416097069	4.548893489	3.752581746	3.815653732	4.388543157	3.991505459	4.479613053	4.663311627	4.413249623	3.850999735	4.163490806	3.715488509	4.357418828	3.581254501	3.847453369	4.160136577	4.144150326	4.519528403	4.267855482	4.373240413	4.62805497	3.865115964	4.166662968	4.687241899	4.302793904	4.611491653	4.217542267	4.194899545	4.450316429	4.045307441	4.736861547	4.438132488	4.216669879	4.302702631	4.497297553	4.192227161	4.391837757	4.627237172	4.446288995	4.420441886	4.012070601	4.221980986	4.418465717	4.491957016	4.684069262	4.462448893	4.53002242	4.312481059	4.353201986	3.940130605	4.300241235	4.471871119	4.349851896	4.409457073	4.492335806	4.593733789	4.312282011	4.592382948	4.191925486	4.288141617	4.476380499	4.461376425	4.093660493	4.148346136	4.086497422	4.163553668	4.390791796	4.704537609	4.747792458	3.949561438	4.790572543	4.349200483	3.909438058	4.463588574	4.099655988	4.488029214	4.495264424	4.228082031	4.408012605	4.121597622	4.370665414	4.442940601	4.28851256	4.168371126	4.562686663	4.344160811	4.104345014	4.278303289	3.565677025	4.374421533	4.263252667	4.436970901	4.68092313	4.90259078	4.336810538	4.642849403	4.174780788	4.16221286	4.314882523	4.355791652	4.579308219	4.208370333	4.625311188	4.454769198	4.055873216	4.409818203	4.387792514	4.301176262	4.369483128	3.020442469	4.596777933	4.511196622	4.437109943	4.309776098	3.981470744	4.506159412	4.170120631	4.553343722	4.236528588	4.136140856	4.188716158	4.497020541	4.64516288	4.617624138	4.73359042	4.399938455	4.173357638	4.541289877	4.049800313	4.331028063	4.381871407	4.198320703	4.473601097	4.460773156	4.617895804	4.452316714	4.109993198	4.392065901	4.589539268	4.798107402	4.472577795	4.741173365	4.269265213	4.072568524	4.342651853	4.198552816	4.414982199	4.431377554	4.428301131	4.502398728	4.402273402	4.559533255	4.378985986	4.42709997	4.581048395
+N4-Acetylcytidine	4.361609643	4.518477034	3.885826078	4.49615993	4.685970905	4.46802532	4.431310239	4.622987522	3.409346338	4.588791222	4.540992081	4.588072574	1.795245343	4.360119266	4.546949124	4.439698362	4.760376107	4.563838772	4.532754028	4.199985272	4.211485291	4.735433618	3.738424876	4.427184616	2.363070199	3.526429205	4.513634946	4.519449942	4.796994188	4.546922337	3.78392939	4.447964609	4.686839366	3.988103619	4.590012512	4.471516714	3.922783157	4.039486985	3.964201839	3.953606004	4.558836745	3.714793643	4.368415976	4.540502495	4.489321641	4.473930942	4.541112083	4.766180454	4.740106794	4.321021823	4.35373965	4.694199246	4.171291464	4.59505115	4.526736201	4.185779389	4.271722011	4.513424303	4.775341998	4.599059603	4.251893117	4.638888038	4.521419381	4.599289423	4.716035595	4.796416	4.148175751	4.599990675	3.407087932	4.601683669	4.771793845	3.944493061	4.719823065	4.823902074	3.878930392	4.066754066	3.899837124	4.155478309	4.563428787	4.775228109	3.847580623	4.525363812	4.481060365	4.672514937	4.642609236	4.589924159	4.660452601	4.261008507	4.431898556	4.125547453	4.520539664	4.541769877	4.139888335	4.552349357	4.813999467	4.84202037	4.646418346	4.332166889	4.789054234	4.397441227	1.644952696	4.634033172	4.63721093	4.834674837	4.582735893	4.610611849	4.284491269	4.486594971	4.603733106	4.623787157	3.662849086	4.011136125	4.522095345	4.685580578	3.668593544	4.711226376	3.990282855	4.649915987	4.583684827	4.659330281	5.027677564	4.72261564	4.677360443	4.571888997	4.70752035	4.551698298	4.155108063	4.123340403	4.637714601	3.956234554	4.742323164	4.122840775	2.985802921	4.844030871	4.670175599	4.491780177	4.709173672	1.813204603	4.304280797	4.097726445	4.833619917	4.609745669	2.04455286	4.779461521	4.035491242	4.171829432	4.393086795	3.584564965	4.170493446	4.203181764	4.46121079	4.731329184	4.641576461	3.558000483	4.126896672	4.190273598	2.89158479	4.213514575	4.447905748	4.132091914	4.953108	4.711567409	4.682199035	4.724942528	4.662459287	4.466964051	4.193004867	4.68181059	4.898709568	4.797625361	4.66834168	4.421398311	4.582599312	4.611101327	4.608399387	4.642137094	4.628515294	4.698383974	4.642671328	4.752698647	4.751965746	4.672414222	4.665286887
+Nicotinuric acid isomer	3.848277948	4.441710061	4.240329544	4.343147921	4.044958424	4.452897392	4.069243707	4.360414459	4.310635467	4.286487429	4.557676034	4.219688418	4.531023496	4.02578442	4.385885	4.209993102	4.357155646	4.367754298	4.516798434	4.348993501	4.004007975	4.234194974	4.296152473	4.283646714	4.49395269	3.989634776	4.382157094	4.490603026	4.296165071	4.300081961	4.424610369	4.149157795	4.067015904	4.203692621	4.271051614	4.076712683	4.281958784	4.191544249	4.347895958	3.854569552	4.48402046	4.219782057	4.023917511	4.303206503	4.298712464	4.311622942	4.376160761	4.413899366	4.176836152	4.499362087	4.152647407	4.248626648	4.319889686	4.359474989	4.295639405	4.257071556	4.455549184	4.52115421	4.524329788	4.346714545	4.611316458	4.143537162	4.437350481	4.432290348	4.398427136	4.087643389	4.536329754	4.468712611	4.366730308	4.328129607	4.362188517	4.411982669	4.266695934	4.374473046	4.466193503	4.418052648	4.291367099	4.611003053	4.531031762	4.500411574	4.484850981	4.305267431	4.22070272	4.28426411	4.354801373	3.979346556	4.213690306	4.500839012	4.356853224	4.406925019	4.834954838	4.269912567	4.401149991	4.233262672	4.327497947	4.151271705	4.326011519	4.322991103	4.387740076	4.663657524	4.033720055	4.473244839	4.602146357	4.292599549	4.510383702	4.185267818	4.63872426	4.517647149	4.243409813	4.453039889	4.366750265	4.414654817	4.424820789	4.208432844	4.353245981	4.2988509	4.364784241	4.058330333	4.044595821	4.372309388	4.504592819	4.47954545	4.535341017	4.401440347	4.255582193	4.306239795	4.257846516	4.250693443	3.924352636	4.539105865	4.352093526	4.428641908	4.421103849	4.555750419	4.374414284	4.492695842	4.331347699	4.369638826	4.343833438	4.287608045	4.514484387	4.398163234	4.720604766	4.837567821	4.659339419	4.260583738	4.511803529	4.468905523	4.797788259	4.441818079	4.270032914	4.281925183	4.402468917	4.390695	4.537543713	4.664551285	4.469287794	4.282003569	4.398305404	4.659690827	4.87345427	4.448214059	4.42561643	4.052620446	4.475766968	4.580386216	4.520741699	4.701414819	4.79001911	4.094181567	4.345810719	4.273393084	4.262318215	4.319397117	4.386931282	4.263510781	4.688791466	4.403503291	4.284876626	4.440418433	4.430970774	4.570177471	4.487122204
+Ortho-Hydroxyphenylacetic acid	3.870824929	4.658540671	4.001140771	4.296011389	4.679457982	4.295494865	3.912166117	4.37582796	3.739987581	4.490693802	4.721074276	4.582119544	3.8513424	4.17806315	4.382493395	4.292043166	4.650941782	4.894867285	4.245549315	4.681186246	4.321378774	4.288952907	4.454332789	3.93610227	4.660791399	4.468401701	4.321051354	4.344537136	4.37162237	4.508087338	4.312607769	4.279273908	4.102383975	3.950064843	4.571615055	4.654587511	4.516626792	4.122120003	4.35900592	3.848390547	3.95039226	3.802358333	3.868060096	4.17194496	3.731774232	4.450974905	4.511289055	4.705453265	4.441813271	4.094634135	4.473905961	4.599768772	4.756004414	4.488454927	3.679249555	4.14142042	4.257904956	3.91338478	4.285114944	4.610854828	4.692969302	4.397799724	4.632113454	4.10793978	4.665123362	4.584949031	4.731617145	4.654222978	4.313323653	4.433377294	4.865555047	4.054012437	4.548531822	4.480688142	4.759463222	4.355206877	4.211024568	4.578480533	4.395905321	4.464734086	4.204766898	3.816340021	4.778847386	4.419119391	5.133579188	4.235504349	3.850912633	4.261580479	4.396383124	4.512908172	4.915008669	4.601543752	4.513611656	4.451985595	4.826955999	4.023252401	3.74059767	4.086353451	4.459909177	4.77839555	4.314528073	3.693257077	4.471118536	4.507106029	4.649716544	4.146013896	4.224004105	4.523828997	4.690387208	4.447190327	4.545033856	4.679721559	4.820108554	4.364831742	4.524277351	4.360215619	4.484934702	4.386802016	4.433289433	4.810761739	4.58357595	4.697270206	4.182629498	4.574089569	3.722802553	4.498534471	4.106472267	4.683116331	4.610176326	5.047133041	4.354976493	4.720300752	4.241270679	4.696744538	4.298450139	5.068421422	4.855509567	4.380379622	4.56059746	4.487766885	4.560877685	3.984233571	4.557379495	4.694006259	4.676356517	4.46211292	5.138156339	4.096954295	5.11092929	4.330594995	4.078777656	3.516273289	4.60198434	4.372087774	4.687759768	4.798736734	4.861374043	4.372227774	5.200205012	5.311270662	5.42759631	4.809127214	4.288451074	4.5027486	4.543930003	4.34050131	4.745896821	4.605442284	4.994924348	4.434890895	4.534631955	4.310279356	4.643602597	3.96837775	4.547472279	4.656763031	4.848205737	4.374864163	4.037887693	4.490154962	4.178500046	5.228845842	4.694311557
+Oxoglutaric acid	2.997953327	3.993253058	3.482831033	3.947712189	3.955677222	4.195984835	3.827938384	4.46370673	3.221085384	4.254866805	4.205709234	4.240555777	4.005307326	3.569422128	4.715971267	4.230498602	4.203600932	4.132963381	4.397287684	4.084910561	3.605194779	4.698992952	3.941184855	3.95861053	1.656689636	3.171361685	3.927404771	4.091384806	4.256807014	4.440401814	3.58134755	4.442478422	4.435883859	4.226015335	4.342983009	4.382118092	3.861924203	4.235937594	4.128016585	3.36766344	4.412105336	4.164099877	4.186128616	4.382761603	4.193950877	4.457250674	4.609915034	4.234944357	4.607193359	4.279340579	4.273798429	4.626349884	4.110662675	4.914789988	3.628903363	4.255224229	4.125671651	4.172319944	4.652037443	4.197956496	4.294734436	4.071406656	4.172875815	4.265965069	4.806912312	4.762312119	4.245878703	4.240654399	2.978157444	4.08352973	4.387207534	4.129992593	4.503600646	4.504006756	4.34432582	4.202328239	3.806016331	4.302185026	4.395537715	3.634596545	4.024483353	4.170679177	4.352000928	4.5067432	4.18447704	4.309751701	4.269924486	4.536963733	4.231431828	3.959984	4.151862227	4.114686888	4.680997053	3.876413479	4.151883585	4.4579426	4.483625382	4.606697945	4.09093396	4.690610395	4.062107162	4.759477229	3.238448196	3.854951129	4.059449067	3.817350658	4.094653578	4.146330016	4.302827453	4.287051757	3.940189528	3.5747648	4.302323078	4.218233601	4.10600958	4.171094876	4.507620542	4.285725389	4.205800685	4.359026033	4.330324744	4.199519618	4.374083165	3.943531305	2.918496151	4.207792062	4.553543502	3.768050606	4.504883164	4.108029567	4.566183533	4.33990102	2.94991145	4.33831468	4.431417351	4.395502996	4.095840781	4.594067187	4.74595543	4.314671067	4.679468053	4.842515725	2.657418705	4.715804814	4.410779266	4.530727795	4.653094603	4.223129146	4.359264466	4.505087585	4.610666486	4.221348597	4.459617611	4.103615934	4.060145945	4.559095963	3.676430077	4.376656995	4.32864296	3.982213724	4.064027645	4.364609826	4.555042291	4.153035365	4.15820397	4.447549231	4.564754928	4.269715947	4.656865986	4.727417256	3.612761447	4.298919659	4.356824293	4.187213218	4.446964009	4.164657311	4.658030501	4.07957559	3.888405251	4.630421517	4.569199991	4.660857742	4.619881923
+p-Anisic acid	3.841620372	4.67814823	3.455274772	2.890224145	3.247603257	3.952276744	3.632400008	3.399320117	4.613479081	3.200812591	4.366086847	4.20867478	4.548048451	2.5911613	4.754272237	3.879060498	0.614417554	0.518954984	4.776688666	4.030992394	2.876410388	4.418889644	4.234275182	2.416554615	4.145689617	3.563638012	2.9056979	3.658154074	0.591057595	3.822266334	1.971820352	4.306644946	4.045788437	2.518668339	4.537002905	3.03597474	4.172937244	1.994558569	3.536770475	1.938002307	4.12007797	3.528596493	2.521113289	4.162813884	2.525758231	4.963490927	4.336210548	3.823697556	4.397621243	3.776632773	2.370555269	4.229321753	5.166307498	4.248133437	3.141538344	3.385460948	2.106390669	4.208366301	3.504535902	2.804939665	3.494824135	3.736500067	3.365121484	2.811311414	4.919098739	4.900256061	3.061372527	3.252293408	4.142929007	5.357012272	5.227608659	4.211927703	4.404687034	3.156567014	3.351661839	4.600042867	0.70667874	5.062660142	2.275657413	3.403167957	2.840446595	3.595254836	3.922116861	3.858567962	1.926801019	3.93464401	3.082411976	3.151599931	3.87926799	2.601766141	4.096416876	3.330046569	4.197309531	3.610269064	4.059590068	3.262385497	3.04714323	4.027294281	3.152721874	4.796592707	3.346222634	5.525471071	4.882808562	3.462778203	3.055911367	3.205648342	2.321708386	3.558554781	3.816709635	0.855078852	3.658737043	4.352862885	4.516556023	3.792376187	4.115367644	3.129490457	4.335701338	2.754917803	2.765293887	3.260138855	3.349295923	0.444434296	4.511777769	3.196451923	0.674057441	3.159029546	0.826941912	4.316120947	3.597052854	4.505705357	3.986400953	5.220801924	3.431248314	4.508788991	4.924513589	4.146662897	4.718940649	5.099923345	3.321442487	4.933892359	4.99479534	4.256514462	4.836126413	4.020812645	5.629051758	5.644296479	5.302187429	4.309409552	4.236889497	4.837344326	4.089557913	0.778779327	2.811773148	3.943528988	3.562675979	3.173803629	4.346803359	3.945303794	4.895454707	4.645891958	4.548530605	3.916492295	4.212930971	3.256700296	3.519238182	2.784912583	4.215587073	4.48897553	3.671712361	5.007125826	4.587593025	3.075644058	3.791881391	2.400308915	4.660526358	3.712406867	3.488734701	2.744899823	0.750528737	3.790976994	4.769380285	3.100030035	5.239291832
+p-Hydroxyhippuric acid	4.19843532	4.621760233	3.835598217	4.166668318	4.592458446	4.114811714	4.396440722	4.121999263	4.256156274	4.000214964	4.130368577	4.278923491	4.145819781	4.35235218	4.1729921	3.952865196	4.336801411	4.552977188	4.265798381	4.176261216	4.462127049	4.18177478	4.420362862	4.774721118	4.306754117	4.211846882	4.104355475	4.582892562	4.190535633	4.170568499	4.226987242	4.250890616	4.430680172	4.143403551	4.24535203	4.234323926	4.229801555	4.110849602	4.532582798	3.577343179	4.164302885	3.843926737	4.302656386	4.184038718	4.212014584	4.232138386	4.371300456	4.829479578	4.289774412	4.498746989	4.141690993	4.100376572	4.288794629	4.180112394	4.025261614	4.094521816	4.008629134	4.368240587	4.431093845	4.073730731	4.296298646	4.059785897	4.284779851	4.180525454	4.426283967	4.544505084	4.736952973	4.15136083	4.460892912	4.364888023	4.523698919	4.372308179	4.37744339	4.266168539	4.062775145	4.147646502	4.120537003	4.880869399	4.16470919	4.320909347	4.444234864	4.093628024	4.054689057	4.152025549	4.315307092	4.271724031	4.283705217	4.14873609	4.327580848	4.046412105	4.5420621	4.325354224	4.340727345	3.953599065	4.122076579	4.206174968	4.587845933	4.48362137	4.593545116	4.527751731	4.457871145	4.548365006	4.270127727	4.240685881	4.029739358	4.462459129	4.392778784	4.164311753	4.302045587	4.129884274	4.130548896	4.13481632	4.446873998	4.212946576	3.968228648	4.094676526	4.23880486	3.987038862	4.500410558	3.903581185	4.611987362	4.15102207	4.484340397	4.102800792	4.174494192	4.056830723	4.190479395	4.685930698	4.397142524	4.499293489	4.302477493	4.720777917	4.490552951	4.557491872	4.565277206	4.340336186	4.213375878	4.223720483	4.340073866	4.385925834	4.30601188	4.226635128	4.435014	4.460519733	4.65298726	4.643995773	4.609086971	4.318908355	4.980967843	4.327189403	4.161115007	4.376218806	4.194725406	4.269542316	4.48227709	4.557218664	4.375768288	4.373990484	4.490098704	4.570959996	4.68544653	4.477571909	4.216141871	4.044547343	3.945023369	4.063879862	3.946870067	4.332280549	4.473481542	4.296758482	4.227847149	4.399927815	4.316545667	4.207044889	4.338592172	4.133756605	4.222293405	4.356079297	4.353581256	4.790346203	4.76392933	4.621562561	4.732695128
+p-Hydroxymandelic acid	4.140948524	3.818507725	4.221859857	4.42101423	4.703186348	4.096615968	3.685936889	4.12842035	4.151551883	3.915723693	4.104312477	3.854454695	3.866449817	4.037377672	4.012453042	4.101215426	4.147706664	4.418984061	3.96762532	4.229419306	4.545156009	4.351507456	4.279815175	4.096763049	3.912543491	4.229136223	4.302823242	3.965698853	4.496408074	4.085383312	3.651401986	3.736035561	4.352190668	3.641593855	4.180389342	4.395219366	4.182143623	4.02290813	4.529639259	3.380436785	4.496982028	3.440271914	4.321327466	4.372956257	4.03591563	4.460930316	4.437778329	4.650167814	4.102419515	3.733152178	4.376182002	4.030765483	4.29142906	4.050604335	4.125012116	3.927521676	4.398116604	4.358373494	4.289724829	4.038232429	4.468095395	4.395060987	4.504799525	4.34306862	4.159688824	4.387388808	4.265885353	4.235680036	4.011337087	4.321897505	4.840298421	4.164000829	4.036792556	4.382228584	4.478539902	4.290602685	4.718056848	4.486123487	4.455542534	4.184634951	3.992709919	4.182385818	4.176048626	4.270151305	4.479345138	4.268762462	4.235961273	4.301321641	4.586426603	4.144676363	4.732709866	3.982782103	3.998404872	4.492609307	4.220450882	4.206252701	4.194921717	4.419270403	4.956386087	4.236717098	4.404148594	4.088911384	4.361167474	4.389588236	4.094564137	4.700966303	4.344187455	4.411684984	4.259693857	4.107581051	3.993438676	4.061206412	4.270136874	4.283578351	4.125513154	3.985946988	3.993004753	4.264959604	4.621843016	4.219691552	4.276510588	4.409620922	4.146996712	4.220398798	4.545820009	4.348457163	4.425466063	4.551341607	4.201347284	3.786223133	4.271030825	4.215473795	4.888129918	4.380000561	4.588151064	4.122217904	4.322595462	4.296574205	4.248218462	4.860730596	4.02972026	4.282806775	4.109762643	4.132348514	4.092216169	4.223993643	4.537834137	4.140677696	4.886662462	4.295678347	4.011458473	4.568541975	4.040250951	4.333755691	4.206666875	4.064446205	4.857714714	4.699648177	3.97010567	4.211137293	4.342238569	3.872441917	4.316264213	4.354882646	4.133200547	4.332574545	4.126603009	4.394454433	4.470231501	4.185669339	4.480478248	4.162395833	4.535171161	4.153080377	4.410127731	4.413538574	4.287989581	4.340385432	4.49030945	4.146523383	4.305234507	4.35089235	4.514431369
+p-Hydroxyphenylacetic acid	4.05736231	3.86796131	4.198771191	4.138231392	4.348635683	4.181576934	3.697926818	4.218169495	4.472245884	3.956276821	2.610658378	3.900964462	4.058632241	3.682032226	4.012415848	3.744681105	4.532682442	4.634929908	4.025718671	4.332195398	4.547795103	4.197794578	4.392796683	4.384420443	4.247841053	4.083428355	4.0788081	3.92659288	4.032120458	4.294351305	3.959747578	4.061532511	4.279596467	4.091212239	4.359466736	4.183957993	3.885912461	3.440457584	4.524486852	3.669110477	4.169203488	3.622516677	4.049748042	4.023985992	3.987348555	4.355090342	4.131067238	4.483968401	4.461183029	3.880038351	3.953083862	4.303093382	4.628384687	4.091044278	4.085584594	4.382980338	3.975746057	4.615118433	4.089062713	4.047587687	4.324673888	3.907971067	4.426924728	4.063836773	4.122617289	4.267032609	4.663525461	4.264661515	4.603318853	4.381815232	4.710444473	4.055487475	4.604825553	4.481626288	4.191319083	4.622114948	4.430265192	4.113949958	4.114740225	4.503812382	4.352768645	4.255053256	4.23893276	4.552732381	3.877013224	4.119467647	4.378337267	4.075242181	4.304982009	4.427842001	3.976029968	3.871326759	3.928001994	4.188049983	4.430144934	4.18925736	3.848597567	4.172603723	4.046401582	4.075358526	4.179249341	4.11106299	4.226720672	4.139500564	4.264172098	4.423503069	4.04558008	4.525002851	4.218407439	4.18406402	4.4010728	4.741917247	4.022653576	4.172739282	4.029288338	4.357602987	4.449185564	4.166544506	4.036704272	4.227928903	4.851987623	4.54549929	4.156820722	4.760368125	4.417888527	4.137805173	4.161716362	4.659939391	4.433742771	4.437972611	4.241397496	4.159660625	4.975182204	4.280445508	4.175095007	3.973738042	4.592778935	4.346213716	4.769627035	4.016625417	4.217385226	4.159292652	4.110609323	4.314982294	4.562881418	4.395310218	4.479936095	4.320982547	5.49945148	4.011157743	4.253985193	4.123458673	4.244874436	3.983372263	4.013200286	4.121063333	4.929453452	4.52560507	4.129709121	4.341375697	4.472469075	4.048510841	4.590297949	4.667542863	4.1009301	4.27097614	4.475825216	4.427834134	4.609073701	4.334693385	4.103770273	4.400486573	4.156704805	4.30313939	4.437082614	4.034686686	4.361433342	4.658843679	3.893735867	4.821383172	4.331688869	4.102464268	4.149684354
+Pantothenic acid	4.367247334	4.483831887	4.281965459	4.201389969	4.367093307	4.12143302	4.116223426	4.455311359	4.345771044	4.339761847	4.415714856	4.577301648	4.31245042	4.200481881	4.520045129	4.079488089	4.404947443	3.71592691	4.406727743	4.481110712	4.12792603	4.741976115	3.891665182	4.362649916	3.795060816	3.895104953	4.267307785	4.149310701	4.456598689	4.464810614	4.144509363	4.549585288	4.204224416	4.023307814	4.407977745	3.322433049	4.159305389	4.241945576	4.281161172	3.605063616	4.223968995	4.362257074	3.65686753	4.196034505	4.172503302	4.352842212	4.019248944	4.133868215	4.496883345	4.33461246	4.212738878	4.429278162	4.477538045	4.461608446	4.387688289	4.45605307	3.961672363	3.894944727	4.484136257	4.284984462	4.542346383	4.435083315	4.385524588	4.315954538	4.565564798	4.927870414	4.089774808	4.292940343	4.234355686	4.414531157	4.227434152	4.336180565	4.644676488	4.375246001	4.325309151	4.086457004	4.08048769	4.480145304	4.325993583	4.395026441	3.796087812	4.230551192	4.403325775	4.335946458	4.157573648	4.152677338	4.059275786	4.333274323	4.655365081	4.057558462	4.230659779	4.374384326	4.031423709	4.089169667	4.308833452	4.457194778	4.305629722	4.547441221	4.316191265	4.511205624	4.384161141	4.752292673	4.496341379	4.303808179	4.495719734	4.261743852	4.387575654	4.329833962	4.328075416	4.309064148	3.991747011	4.162008584	4.305513103	4.645539861	4.260700212	3.997418543	4.294622108	4.403559361	4.289771737	4.349053053	4.24303012	4.060536512	4.652879333	4.360037976	4.337169958	4.423376395	3.922090058	4.297968547	4.384007881	4.217886457	4.566773336	4.627353261	4.37133688	4.500611435	4.450545436	4.784615594	4.296664344	4.088751388	4.465215779	4.648054729	4.747642088	4.295713765	4.219996876	4.698669672	4.315893022	4.458067602	4.817227593	3.933629629	4.580695619	4.578985553	4.646978852	4.58074936	4.638262927	4.257246118	4.400916286	4.463858522	4.450558697	4.4422835	4.349466063	4.374542518	5.508215221	4.636987861	4.68068667	4.437582411	4.40132205	4.178136085	4.431910677	4.382453613	4.646802468	4.622836155	4.571494029	3.967261522	4.325201427	4.271679139	4.344753321	4.167783673	4.375445703	3.873315927	4.209552825	3.69941405	4.630314885	4.594166143	4.526163619
+Pentose	4.119871721	4.219937702	4.354550608	4.294260166	4.465689501	4.250879597	4.277679997	4.278462672	4.657936971	4.128114826	4.215473458	4.160792962	4.069193579	4.316303496	4.098270878	4.13463717	4.232189782	4.331623689	4.413289683	4.350021378	4.403003927	4.151769662	4.668216148	4.295610896	4.768855099	4.518023446	4.231636572	4.409638319	4.160768728	4.334588535	4.7354561	4.311383982	4.19214026	3.909024698	4.216080369	4.006302205	4.416614846	4.15698254	4.580017748	4.31042454	4.05081232	4.111825078	4.302163524	4.105870438	3.976648242	4.34502477	4.466541671	4.171811023	4.16773866	4.329820687	4.293309999	4.24586205	4.396878621	4.249975197	4.210546911	4.480785766	4.50617367	4.306196712	4.250123501	4.199471831	4.534039978	4.235963569	4.301360706	4.396095811	4.204462535	4.36350881	4.523499447	4.31571048	4.836016385	4.249257321	4.355335579	4.606089408	4.343779092	4.390043073	4.559331338	4.446740347	4.444222905	4.834768793	4.345083824	4.422871318	4.42122223	4.337982279	4.147207465	4.311280736	4.334168268	4.224429493	4.335981722	4.406547647	4.257768948	4.45977675	4.328731126	4.430806359	4.235394427	4.251938246	4.178799861	4.315720111	4.241424315	4.647214429	4.411578641	4.644016049	4.145104132	4.306021313	4.418724889	4.244636079	4.20138108	4.533932279	4.467155316	4.407129585	4.245012444	4.343094395	4.452680978	4.464509528	4.099847	4.26006406	4.436671925	4.121763515	4.624037483	4.076161018	4.216534512	4.139958453	4.470772562	4.190182995	4.436567766	4.276442749	4.386747999	4.112255727	4.515114382	4.418888881	4.295222522	4.9308117	4.218017524	4.765391656	4.890318753	4.553737621	4.399243593	4.334164537	4.572322729	4.352859056	4.61105258	4.378584054	4.328201951	4.153073167	4.81539247	4.407779562	4.808601681	4.420646725	4.752444141	4.546169018	5.003417858	4.452155384	4.187523527	4.325115302	4.19117674	4.670860083	4.694087008	4.698875239	4.79193488	4.253359343	4.24021432	4.867837714	4.691353264	4.408002324	4.244441404	4.210238198	4.249258084	4.185131334	4.17919891	4.328089997	4.386445426	4.177845281	4.143571523	4.24560518	4.108481009	4.181567401	4.316960545	4.13784407	4.254798859	4.217586696	4.263808327	4.34668206	4.374921156	4.29050139	4.274382352
+Phe-Tyr-Asp (and isomers)	4.379156111	4.227932317	4.004176162	4.214129481	4.154740736	4.340768134	4.466498085	4.303681771	4.379938142	4.315440218	4.491396854	4.436651568	4.31590619	4.436574575	4.350766404	3.948406925	4.314086102	4.275870681	4.535510139	4.457980179	4.354674737	4.236558235	4.177595748	3.718404165	4.274878632	4.257635492	4.16849056	4.257669335	4.313065163	4.166427679	4.244440021	4.404214991	4.332048578	4.248106775	4.310693137	3.992532242	4.320209365	4.340412043	4.473040844	3.819547163	4.361746928	4.164412154	4.200483013	4.213904114	4.11518848	4.373518441	4.293502236	4.048312344	4.467111362	4.680139607	4.281778862	4.246824447	4.087680253	4.387434877	4.329440002	4.356477257	4.233739948	4.255008844	4.256774127	4.277535147	4.463307778	4.339411306	4.468078703	4.515931208	4.466491377	4.318803709	4.227502262	4.36232443	4.336244088	4.204547371	4.562732239	4.319251694	4.385613167	4.461615802	4.234106919	4.383164833	4.141358399	4.785769328	4.479756237	4.34956587	4.287002151	4.348522344	4.257333879	4.504073087	4.108382036	4.315915961	4.316182977	4.530741574	4.506830041	3.965284799	4.41712613	4.792596739	4.602594141	4.330410156	4.316099593	4.400810032	4.342201446	4.585693731	4.544985343	4.727896855	4.552019159	4.369932479	4.376947846	4.410270346	4.436935234	4.118827162	4.591438392	4.470255181	4.388563451	4.515402187	4.053751632	3.943157069	4.457779878	4.415306531	4.431574367	4.281264572	4.690607827	4.102430414	4.341032441	4.063224607	4.079544418	4.277586964	4.632199784	4.031482482	4.149513409	4.334901541	3.892749315	4.027514592	4.314948837	3.761268962	4.231934661	4.264209954	4.297219764	4.582569433	4.592493115	4.505244156	4.42985341	4.249757849	4.34534646	4.441015261	4.728023364	4.355933294	4.512004874	4.36835759	4.574413454	4.245437035	4.634240718	4.165469091	4.822346925	4.408703485	4.04261215	4.190243132	3.825264392	4.338737149	4.849095597	4.676471169	4.356126615	3.90494047	4.648283079	4.544804112	4.723229642	4.452135141	4.305023406	4.037882863	4.210850837	4.226067132	4.022974499	4.207246625	4.671045094	4.335831087	4.234674038	4.096636288	4.434848897	4.254186733	4.172721514	4.207995378	4.386079457	4.571789215	4.059207749	4.385172228	4.541536144	4.767153034	3.997265908
+Porphobilinogen	3.873927113	4.181048155	4.136767309	4.162674888	4.461157419	4.170573444	3.982546315	4.270354416	4.273039905	4.288919139	4.570908001	4.277645912	3.793927527	4.076542976	4.134035026	4.377456236	4.255352161	5.145749782	4.362922373	4.128284387	4.281163187	4.255700616	4.389500673	4.198064382	4.099758996	4.250535348	4.449570449	4.112408366	4.304340735	4.310021004	4.07695445	4.117586923	4.080296523	3.798107753	4.202380073	4.166050387	4.164065401	3.814699992	4.165492415	3.91072026	4.518137937	3.606117296	4.384786953	4.583740343	4.06432618	4.277926146	4.046541997	4.245677684	4.322047372	4.323421686	4.465878268	4.311599054	4.343216295	4.250810035	4.28129383	4.342599425	4.540885946	4.625025473	4.461626229	4.187417861	4.62484201	4.221832854	4.235719028	4.407137444	4.449755152	4.410327973	4.989324729	4.236278394	4.208204142	4.412758885	4.167296775	4.318131601	4.279654289	4.432272273	4.355548232	4.277077556	4.291611822	4.576975282	4.688588491	4.551028985	4.242067153	4.207482229	4.210452327	4.295538595	4.22182383	4.120176811	4.098075341	4.393289561	4.407305695	4.486272511	4.40262124	4.137285345	4.172125889	4.230774203	4.3444091	4.453885748	4.470691472	4.212433886	4.47019463	4.275877117	4.057396632	4.445322715	4.166119238	4.225532267	4.260620943	4.649177611	4.241158703	4.35311746	3.986270993	4.497736839	4.187863765	4.381269427	4.406922014	4.27303819	4.217842802	4.068648775	4.634413499	4.346050823	4.110135105	4.275678776	4.47166599	4.134919636	4.535103537	4.734691106	4.397031287	4.412495201	4.475282165	4.33755279	4.3776055	4.686904646	4.498734391	4.476378645	4.455380185	4.449074039	4.324208009	4.365883484	4.436777233	3.435033177	4.398008961	4.359481703	4.40575705	4.160172614	4.482901445	4.448295006	4.517324818	4.333445124	4.45993167	4.235318607	4.644306052	4.420501728	4.284397738	4.4430976	4.319779576	4.336040731	4.626692199	4.454550188	4.401833974	4.20803863	4.264486702	4.626944765	4.449969012	4.169323882	4.437123299	4.522648764	4.470288321	4.792206286	4.488967708	4.574836461	4.660166616	4.244194973	4.46980505	4.398515307	4.331418009	4.28136673	4.3648762	4.444910178	4.562721827	4.369843173	4.380710633	4.479089002	4.347467684	4.361606999	4.640743992
+Pyridoxic acid isomer 1	4.264819199	4.103787627	3.887146735	3.856185626	4.602856679	4.069685985	3.957622391	4.202148172	4.155964515	4.112236976	3.975255063	4.29219003	3.844729789	3.909667528	4.355590357	4.112186714	4.228109216	3.958438437	4.048373376	4.650212892	3.614607712	4.761749962	4.421921703	4.285466177	3.739609538	4.289163317	4.276782792	4.08700669	4.456312491	4.25967544	3.674610753	3.750833528	4.218934161	3.717938625	4.700949901	4.436243606	4.439237041	3.667646637	4.037174771	3.562816335	4.492597661	4.228232857	3.882085275	3.940136128	4.09656269	4.486018766	3.870279224	4.344156893	4.691412898	4.831949863	4.235091057	4.557447407	4.130417251	4.486144176	4.438607866	4.180773629	4.351686238	4.369726061	4.364481128	4.321247731	3.939037088	4.670810347	4.448168121	4.175271855	4.539397483	4.466687092	4.316178864	4.325638829	4.10347642	3.865998703	4.823856061	4.26464455	4.486019481	4.221542536	4.237028419	4.169899394	4.179547984	4.132325119	4.110391733	4.27014303	3.972445983	3.953368565	4.236628801	4.402763057	4.125805881	4.202656347	4.174005287	4.292596793	4.682159817	4.084197395	3.754464879	3.937341215	4.188266783	4.363257434	4.470785172	4.343701563	4.201280383	5.795654058	4.541553693	4.25722027	4.503431163	4.693042574	4.330434909	4.473568376	4.524739255	4.207236457	4.457168421	4.251665114	4.368422561	4.104339925	3.976649324	4.109056165	4.405195926	4.314572869	4.285596158	4.244030854	3.741179095	4.16170832	4.418902168	4.258469754	4.455772322	4.69269206	4.337773791	4.136907686	4.512565697	4.271876865	4.312526113	4.227665455	4.591549696	4.108779405	4.351904667	4.059870789	4.171731625	4.442439639	4.407173946	4.488694963	4.357501068	4.309730593	4.46297114	4.35404029	4.158410862	4.141364494	4.770041072	3.921049558	3.938507514	4.348566645	4.424484274	4.169944189	4.2041828	3.945854367	4.310445112	4.312146907	4.446034954	3.780346245	4.029180746	4.197413711	4.076096457	4.225577482	3.814738211	3.986999692	5.123458608	4.085895748	4.24649997	4.52217256	4.336618661	4.635701052	4.600673151	4.481214623	4.569517367	4.371816058	4.581913598	4.237584798	4.284817176	4.217788424	4.584269736	4.079932532	4.109106187	4.266889125	4.167132899	4.190732525	4.307299534	4.343830247	4.434036564
+Pyridylacetylglycine	4.042991845	4.21032699	4.099646284	4.309022212	4.386012889	4.398878593	4.195925543	4.385432396	4.030210987	4.415859504	4.362366845	4.448932883	4.226969951	4.045274167	4.216427591	4.260473293	4.236345036	4.112286095	4.252136083	4.395046014	4.15288747	4.37100491	4.104235233	4.255684221	4.064337793	4.070409927	4.382614505	4.295542132	4.489714707	4.34505446	3.800032964	4.195880016	4.380279169	3.914009556	4.258167038	4.340718693	4.30839512	3.959208081	4.47164672	3.928025576	4.475867298	4.352749288	4.009209356	4.32895183	4.247008497	4.455641963	4.296864467	4.366877024	4.377557057	4.32165334	4.138156381	4.437185501	4.619823482	4.560737277	4.440055204	4.12522324	4.471238641	4.518166048	4.503480461	4.328339555	4.371554151	4.315219104	4.542337389	4.503182762	4.607558678	4.422271235	4.345219565	4.483151752	4.158919228	4.69752083	4.417843095	4.403220444	4.328740626	4.598514129	4.405837148	4.240850916	4.234039254	4.180140233	4.389289789	4.54881315	4.115922636	4.344072521	4.259365322	4.314701951	4.37200863	4.551560419	4.307100349	4.22714068	4.471541133	4.351771423	4.728102573	4.250562271	4.270256349	4.330308639	4.572226856	4.491542024	4.383985047	4.338460212	4.625564988	4.509122541	4.227242652	4.29799515	4.470676279	4.5748393	4.387221405	4.306126752	4.56338414	4.381149817	4.36853998	4.331051703	4.051344812	4.146306333	4.371347065	4.380367318	4.20837015	4.11731501	4.272920081	4.228597819	4.310783714	4.519180413	4.690801474	4.38313131	4.625963566	4.245021569	4.485415953	4.366597015	4.131922485	4.15041966	4.338845	4.023274266	4.487896215	4.119189963	3.777620854	4.629820138	4.431361796	4.357124988	4.374066385	4.35103391	3.809224093	4.185979168	4.525742517	4.184597694	4.201596689	4.470285463	4.405949718	4.423398925	4.501812832	4.064266688	4.181762332	4.430002781	4.405850129	4.531333018	4.402607901	4.087334498	4.56899762	4.408212531	4.222787827	4.393317483	4.17858613	4.385807332	4.640097609	4.405474231	4.370818488	4.341298318	4.584067096	4.403255979	4.495063791	4.193452212	4.600589925	4.479885141	4.578150087	4.180420451	4.488254561	4.385279377	4.474134903	4.431225358	4.496193486	4.29825967	4.5248521	4.220961078	4.70252771	4.704379463	4.584008587
+Pyrocatechol sulfate	4.452942268	4.281094021	4.239741313	4.186333009	4.060465931	4.282089235	4.098804246	4.218382543	4.560716274	3.790356495	4.255926391	4.357877449	4.122079856	4.128600347	4.329101172	4.172429473	4.213921643	4.446184688	4.377532675	4.430559695	4.353444407	4.229803339	4.569526967	4.147555959	4.536912291	4.484772013	4.117851592	4.07894434	4.346167509	4.23989747	4.342622862	4.14501768	3.97815995	3.924294079	4.217068517	4.117804164	4.420189864	4.309973611	4.647461775	4.094548645	4.264716063	3.841567588	4.14651541	4.210736803	3.947304993	4.461308418	4.217984476	4.11769865	4.283273069	4.243818106	4.238755132	4.191104128	4.269170078	4.309801813	4.072865665	4.395226389	4.38234509	3.821174502	4.247200872	4.555804777	4.529913421	4.436393623	4.326217697	4.155658749	4.490483506	4.284693871	4.538235021	4.387158416	4.497050524	4.29832622	4.620718952	4.345991941	4.33624304	4.419431838	4.41985945	4.37740988	4.360086886	4.793473401	4.301337244	4.226587796	4.421730694	4.202872482	4.161752874	4.23443884	3.906884932	4.133233616	4.211327461	4.448421089	4.469381648	4.458506426	4.405768745	4.514945691	4.190574076	4.209055099	4.193731885	4.218487555	4.00834538	4.434380239	4.452833297	4.575112292	4.213779599	4.39990054	4.325718968	4.278140379	4.164449135	4.445398465	4.435497224	4.302743933	4.26356807	4.534303115	4.302440982	4.373890358	4.550625771	4.122333175	4.47011902	4.232206978	4.552186032	4.042350903	4.241909864	4.045684994	4.445092697	4.181007781	4.395192068	4.336078545	4.418438893	4.234701687	4.385299036	4.3658378	4.142063581	4.793846239	4.233819573	4.574474674	4.61406951	4.580705947	4.59647548	4.180978965	4.347278883	4.299974391	4.970936326	4.396895975	4.54210523	4.206704428	4.690032175	4.355108593	4.728064586	4.311681713	4.696468324	4.435072949	5.013804122	4.39027052	3.998090741	4.14588842	3.956809967	4.54205792	4.465166163	4.452902965	4.786058184	4.185581116	4.003309395	4.768004424	4.72720122	4.216698377	4.182351566	4.234124847	3.966746246	4.105529851	4.024941215	4.468606074	4.407870066	4.430394972	4.074229144	4.215413018	4.173349378	4.337385783	4.097998022	4.07731427	4.172790598	4.420439902	4.128882577	4.261934051	4.412189637	4.329814223	4.230007965
+Pyroglutamic acid	4.013842815	4.188312874	4.202476277	4.209444222	4.246487149	4.184347049	4.091154917	4.047518309	4.407469367	4.146465942	4.098654742	4.211437065	4.11483148	4.039582951	4.142495944	4.083169719	4.209294408	4.154260011	4.406318949	4.399642084	4.117807919	4.2047482	4.786186945	4.235600842	4.557513462	4.317404582	4.257847969	4.274328402	4.196528587	4.201391692	4.25917282	4.093610526	4.135677618	3.89094674	4.232711587	4.233675003	4.271068353	4.116743137	4.25586463	4.205877026	4.363468736	3.877112761	4.141461721	4.602344318	4.06105723	4.16605457	4.216089324	4.263804794	4.2932128	4.199912886	4.102885027	4.164596806	4.419578783	4.162636691	4.224613953	4.394520095	4.595545205	4.079658622	4.027507872	4.184902297	4.590981971	4.202962735	4.15196659	4.352261584	4.188161991	4.33846269	4.357706348	4.150041743	4.404670134	4.225231361	4.583043227	4.349888874	4.218207382	4.317227536	4.291675442	4.24037171	4.281911603	4.384953942	4.449188443	4.396245426	4.293884735	4.113952058	4.216665167	4.138714952	4.410723129	4.189034919	4.134110711	4.464513059	4.374130687	4.37695277	4.455034222	4.529323888	4.149616353	4.276660107	4.204749302	4.353621671	4.067349137	4.499644346	4.493029964	4.415227647	4.296063465	4.121987526	4.428202149	4.287082326	4.131199191	4.38198089	4.427605165	4.261986508	4.13418033	4.182910308	4.235844747	4.306820558	4.327048223	4.01607882	4.328466836	4.108020647	4.402214491	4.099190553	4.323499468	4.219547908	4.573692466	4.244233446	4.266409881	4.206343294	4.451648795	4.193972421	4.403388718	5.412193964	4.362064414	4.522796297	4.233366906	5.721490134	4.481957146	4.36856755	4.41061672	4.113086704	4.515517156	4.143517552	4.763330773	4.449634674	4.308078296	4.055880808	4.648491419	4.139100169	4.449903925	4.125578133	4.634972207	4.28957406	5.056631706	4.176783229	3.999993022	4.330930497	4.122089452	4.204084943	4.406196446	4.386170727	4.357840767	3.841891448	4.173465971	4.536408327	4.708647365	4.327946659	4.178730197	4.334587901	4.209925843	4.126995141	4.120913487	4.32686551	4.423143656	4.215670777	4.173833466	4.367713845	4.233705443	4.108685965	4.212770105	4.210922823	4.245704624	4.389884026	4.202785829	4.220507092	4.329617796	4.428668419	4.342312715
+Pyrroledicarboxylic acid	3.854579114	4.059364419	4.426634009	3.763358298	3.828248673	4.317047209	3.653239518	4.111334911	4.777541613	2.622717807	3.677787331	3.408444104	3.762430308	3.037436447	3.787293714	4.069635086	4.238515185	4.261964146	4.274529508	4.165879474	4.37503895	3.263420848	4.931663419	3.358254306	4.587461819	4.691596125	4.285182752	3.821239459	3.537697775	4.359533441	4.786093202	3.861779654	3.342007118	3.362664867	4.027628354	2.736417731	4.494857717	3.095008545	4.582017749	4.394177721	3.999205283	3.591238846	4.608953614	3.920741146	3.967034181	4.6579082	4.277916818	4.267594064	3.918868237	3.71440331	4.192358479	3.523575342	4.12407591	3.880367189	3.933289044	4.267696039	5.039733374	3.970872993	4.309639824	3.60353218	4.424784465	3.731856439	3.929041828	4.223397639	3.640394033	4.800906563	4.535811871	4.184077072	5.142957315	4.656231545	4.519334234	4.686885134	3.851437572	4.240032633	4.581950141	4.542876815	4.010406141	4.859471421	4.377173938	2.972977143	4.371862588	4.355159769	4.047843455	4.147332046	3.416652185	1.329789387	4.213418972	4.953308754	4.490477118	4.406039747	3.640817037	3.705879148	3.897129282	4.31138347	4.163960075	4.300168507	2.723831499	4.56932769	4.724611784	4.452748386	4.174484931	3.696974094	3.664942173	3.799775746	4.054642892	4.207904352	4.214112617	4.700356179	3.892409252	4.538983165	4.342201507	4.5692299	4.550031042	3.969627003	4.258433595	4.424413206	4.507690199	3.705676361	4.47922391	4.066068482	4.077938823	3.570837788	4.309784225	3.723210713	4.149492213	4.139991864	4.821173146	4.69416412	3.968458101	5.100034062	3.814516819	5.027327444	4.852634907	3.462003239	4.249748147	4.275777659	4.536632409	4.429400869	4.734176044	4.698283326	3.947454229	4.08947485	4.901733262	4.476970558	4.973645733	4.341417189	4.468495562	4.491827043	5.394516232	4.465347369	5.031729314	4.054094909	3.330805759	4.798448498	4.534364455	4.778212618	4.875325796	3.91753572	3.714145477	5.052434824	3.992669252	1.87851345	3.862180586	4.1225882	4.000996516	4.057040543	3.432638137	4.374123325	4.381139269	4.314721512	3.247179474	4.245774059	4.346498136	3.983524123	4.643219212	3.092427604	4.023887592	4.04184372	3.609924791	3.361971531	4.300861991	3.383012094	4.490839591
+Pyruvic acid	3.2294447	3.843605903	3.555714319	3.766176294	3.9850185	3.911799496	3.761245558	4.053891494	3.703902512	3.956699772	4.045294524	3.587880766	3.67423758	3.570043632	3.887100829	3.71025496	4.214226161	3.957779199	3.976196323	3.919245818	3.843025872	4.042436904	3.80446762	3.746318817	3.389486364	3.660104216	4.293777969	3.739373575	4.305703748	4.229059796	3.561759746	4.167141526	4.060358412	3.627207116	4.004860017	4.018798122	3.95382979	4.96055597	3.888572435	3.459311038	4.045783288	3.885893624	3.948278672	4.03136454	3.731009619	4.032480575	4.147974155	4.087402319	4.349814369	3.897689375	4.231372515	4.064129562	3.985308254	4.112122315	3.705466047	4.160780936	4.041754141	3.883258836	4.211096957	3.965846892	3.978731775	3.898213623	3.931016783	3.725286156	4.073220289	4.556007083	4.138106033	3.988883399	3.710231178	3.870261169	4.205405747	4.115582199	3.97203181	4.118544271	4.060153378	4.026814738	3.685109799	4.230371942	3.9867026	3.853026494	3.562693776	4.33315937	4.040134597	4.153041493	3.822209283	4.199282077	4.031680137	4.030984531	3.866695239	3.855035696	3.96170596	3.906239378	3.883787689	3.733800144	3.881230102	4.32748352	4.294087386	3.960115328	3.863012886	4.142489651	3.899288315	4.147714565	3.794032874	3.930106936	3.767974951	3.795401965	3.951157827	3.866192504	3.929857887	4.274195794	3.670991126	3.629715859	4.067656673	3.923321806	3.869677545	3.92676383	3.895299561	3.894855792	3.87907668	4.325806777	4.167930503	4.119907612	4.21017052	3.906369681	3.788762928	3.842935054	4.294224555	3.903768764	4.124530821	3.861607166	3.858652364	4.055664243	3.856563933	3.868157041	3.850977152	3.920151209	3.942328236	4.165617303	4.437698708	4.048982673	4.066357319	4.160697288	3.3972272	4.221227172	4.002245973	4.07971399	4.306162859	3.721016847	4.194464611	4.09022797	4.040569547	4.016677626	3.957898676	3.942939736	3.833773778	3.947216555	3.795651844	3.894276439	3.815415279	4.017282735	3.930370386	3.991492216	4.081504688	4.137284074	3.950676482	3.785027417	4.143087459	4.324116605	4.316397611	4.039188003	3.69557932	3.973950535	3.898082144	3.758508068	3.877212845	3.717605553	3.943230856	3.916129555	3.943488816	4.157750248	4.109323435	4.003650254	3.882996846
+Quinic acid	4.128022579	4.168760741	4.295170907	4.533187887	3.685546068	4.459419655	3.288560982	2.478387705	4.609045176	4.589248893	4.264874894	4.131776602	4.306133559	2.884534579	3.981475827	4.290301655	4.255466321	3.66759262	4.386240402	4.35377852	4.470196854	4.269261907	4.690219256	4.348301322	4.760091628	4.564911913	4.277410867	2.514187419	3.871439564	2.401970428	4.732005274	4.454358888	4.251352852	3.703407249	3.003091342	3.757674808	4.578727258	3.207569678	4.434107243	4.307125905	3.873225155	4.442626052	3.227629373	4.218743321	3.700804891	4.46132076	4.167095711	2.559844916	3.236934993	4.559719333	4.152463835	3.938745035	4.121693323	4.347113499	4.48769076	4.299635646	4.482480627	4.130994885	2.354327183	4.372537506	4.576020376	4.295298528	4.341087842	4.405203089	3.645970766	3.563584543	4.10409149	4.497579246	4.865082063	4.183718797	4.830931412	4.599137016	4.436283523	4.570429661	4.428274316	4.509338764	4.281873073	4.95629524	4.150018113	4.326603438	4.54183606	4.576556172	3.833419551	4.788645529	3.874043217	4.203214173	3.997906628	4.514788628	4.664222711	4.680167071	2.962311372	4.2753686	4.358198121	4.75751362	3.521918157	4.395425362	3.683085602	4.754968551	4.241310366	4.879172582	4.334200589	3.842363883	1.81295007	4.151322673	4.177687869	4.516878544	4.689843848	4.524157969	4.251486879	4.751241149	4.3993775	4.526590473	4.310426245	4.391614593	4.529305587	4.205538868	4.565822509	3.718330078	4.344941994	4.409662578	4.626989004	2.99256157	4.585895833	4.419101295	3.352960248	4.235866272	4.533961908	4.257714551	4.292380258	5.072789857	4.20546342	4.64915713	4.975216311	3.815103487	4.712280677	3.147665665	4.415998726	3.560563395	4.761358965	4.210108471	4.600317877	4.394180748	5.051862866	2.243739801	5.051576727	4.43622963	4.996038263	4.337334063	5.188803906	4.63123598	4.007778902	4.403208958	2.350875284	4.577332893	4.569936968	4.562652643	4.756893046	3.814785962	3.310757607	4.973969502	2.985531007	2.946014739	3.264690876	2.841876292	2.914897877	3.757722984	1.217098255	4.217605035	4.450511087	3.327658004	1.667391826	4.501886858	2.456828173	4.640039086	2.567376572	3.284486362	2.302849371	4.489767625	4.252573554	4.057719476	4.095065603	4.031562868	3.91706933
+Salicylic acid	3.925518082	4.035195971	4.5883271	3.847884613	3.695890564	4.100362812	4.158632572	4.002481235	3.648724074	5.823615583	3.769767338	3.415179194	4.219493821	4.86066326	3.347440671	4.055732504	3.023362123	2.536248816	4.21241967	3.716968204	3.487607924	4.264724228	3.360201611	3.664865648	4.470893181	3.491812176	2.953202863	4.047609223	3.157043077	3.083276313	4.095700175	4.5559707	3.734333775	4.028777085	3.093673202	1.444256034	3.099840132	2.801124401	5.137744645	3.827829519	3.57803436	3.260438716	3.193100994	5.509455669	3.205288246	3.283103731	3.345729541	2.92740373	3.167156178	3.41093249	3.398235016	2.303975215	4.155495144	3.446519964	5.204929441	2.796690621	2.358265196	4.189447187	4.97979158	3.42623018	3.866853177	3.18358818	3.705148602	3.133948316	4.024278085	3.14078385	3.597403714	3.712374012	4.674007316	4.765613289	3.918148547	3.557964947	4.385415488	4.133747631	2.55548391	3.074524137	3.431348839	4.492914216	4.202071133	3.495335135	3.967792187	3.217560367	3.156421888	2.810789538	3.363505468	2.850465711	3.591907073	3.14452569	4.146763047	2.486982493	3.268661585	4.782400902	4.28960336	3.621119394	4.034275993	2.752368019	2.932808434	3.234499307	3.069526304	3.900218887	3.179726265	4.894320537	4.267031816	3.697107945	3.473474581	4.087165274	4.102824906	3.473900212	5.288672554	3.72875648	3.745443367	4.428919726	3.948154133	3.774784129	4.272672814	3.946919194	3.96680245	3.259699189	3.03068318	2.559535824	3.664928793	2.846839322	3.473221379	4.113499328	4.409442284	3.861618963	3.539470123	4.517628785	3.986443681	4.237410931	3.184097302	4.003168096	4.847979347	2.79880742	3.335411274	3.444641282	3.844077484	3.993723664	3.528890153	4.54719652	3.85537092	2.99748052	4.245642544	4.029724291	4.146009191	4.239040747	3.995450891	3.964939957	4.035283383	3.193018683	3.022493223	3.500831612	3.737490371	3.86367482	4.566501818	4.106954951	3.657577566	3.809355699	4.021846494	4.267287531	4.674386362	4.309696625	3.650610964	2.916432599	3.422667166	3.056954892	3.489730344	3.311029341	4.05815664	4.082048214	4.184269525	3.558799239	3.185054421	3.420641151	3.904303363	3.73329128	3.738333835	2.359633687	4.000295019	2.782454862	4.045779722	4.275853474	3.868478396
+Sebacic acid	4.298555268	4.316858535	4.387094407	4.026013055	4.516984982	4.547072723	4.282560639	4.670899734	5.017336121	4.563748127	4.553187929	4.346599872	4.261236226	4.378770052	4.542229999	4.491316482	4.413607967	4.651304602	4.428966572	4.665731364	4.245685996	4.988373031	4.405413172	4.257716618	4.315631146	4.706686729	4.108902479	4.2357287	4.481226924	4.467081517	3.928407937	4.19931723	4.398839515	4.186042285	4.358087765	4.09499758	4.494340852	3.749516871	4.599855351	4.327760827	4.288708933	3.627599004	4.087643961	4.262129304	4.530826915	4.563930328	4.224525709	4.461182329	4.47916709	4.789513778	4.405070067	4.422549994	4.402651381	4.623782724	4.614527744	4.448409677	3.84157317	4.557315869	4.400956333	4.417914886	5.026830525	4.300994082	4.361824305	4.486165102	4.561142729	4.707734755	4.837446902	4.5223813	4.323099623	4.424828039	4.712575316	4.469480349	4.684188393	4.510145229	4.771669607	4.334306898	4.174608134	4.33760734	4.498937684	4.798892867	4.221297407	4.29301081	4.546123748	4.582348037	4.350395865	4.309700108	4.581973598	4.340437115	4.494844122	4.148700028	4.371509884	4.26766615	4.725835844	5.056952271	4.736886676	4.602653547	4.223366428	4.308148897	5.07037142	4.951851542	4.480412831	4.681173361	4.54094933	4.665003005	4.449876138	4.8753044	4.62959568	4.30576659	4.762041403	4.672347447	4.207255542	4.227813115	4.411994843	4.700513714	4.672484549	4.539954799	4.209507941	4.273936188	4.727028085	4.684662705	4.913020345	4.574709256	4.268849413	4.538584409	4.967562478	4.428501974	4.354777856	4.563733674	4.155158823	3.961840024	4.425254906	4.483130973	4.57515467	4.234613955	4.37584757	4.188007471	4.658944933	5.000679498	4.273578987	4.746413745	4.501040047	4.739362016	4.208149194	4.547150173	4.439019594	4.668770636	4.984581049	4.740483592	4.651999841	4.336164594	4.290369822	4.200108987	4.28154867	4.260287805	4.468531839	4.369895939	4.684927562	4.134826991	4.097824073	4.646122812	4.610300162	4.463753404	4.479189993	4.497785148	4.495440985	4.248585163	4.675045099	4.755728353	4.864248932	4.755550339	4.440132536	4.468152889	4.235826268	4.05616641	4.561905501	4.759717692	4.401025762	4.512930545	4.512006366	4.880794684	4.335057688	4.650956667	4.544485632
+Suberic acid	4.283357894	4.521645928	4.159624866	4.125570405	4.452634104	4.53542272	4.099827742	4.381655452	4.351379191	4.424450713	4.46091251	4.02922461	4.071142157	4.219656604	4.314138133	4.422525911	4.301566401	4.702656971	4.221069832	4.408334443	4.618071858	4.604806366	4.474656029	4.518038557	4.449238781	4.379907286	4.180994998	4.24743405	4.323730427	4.230315656	4.065658453	4.215773586	4.017466815	4.021412937	4.337847427	4.207433299	4.500680389	3.986565698	4.34660985	4.413725123	3.718601747	4.04859078	4.305140761	3.918934467	4.433824104	4.095601961	4.338914485	4.558247614	4.251144575	4.586909006	4.429677472	4.145296378	4.286177418	4.387352863	3.739471886	4.517958886	4.0888315	4.38195026	4.163649178	4.127921884	4.446732967	4.127805755	4.327475574	4.18607893	3.780536407	4.255501014	4.810679271	4.143086489	4.336259615	4.090909391	4.64632557	4.241134282	4.638210027	4.594096662	4.458397522	4.24102841	4.08455917	4.274537248	4.53499753	4.839944827	4.082757564	4.091058902	4.498809516	4.149499948	4.650827377	4.505248625	4.316351258	4.428941768	4.42095798	4.482573305	4.615800502	4.471119379	4.085379987	4.684071044	4.605139274	4.57388834	4.11184204	4.256323914	4.427305825	4.405496322	4.416475521	4.079785405	4.621433862	4.56053546	4.224083556	4.182786195	4.424640676	4.217595923	4.39235046	4.268952132	4.198375976	4.20385148	4.796664784	4.466524665	4.290878924	4.430714146	4.643137724	4.219308308	4.689338882	4.633036853	4.910510683	4.227852375	4.329125735	4.486979266	4.471815393	4.758771852	4.595374643	4.578410022	4.468391436	4.483679958	4.289919674	4.455207449	4.545546844	4.820239703	4.233971613	4.405340393	4.386853073	4.759883447	4.473540717	4.48025737	4.14554037	4.208657553	4.248730203	4.630179802	4.461024268	4.473196933	4.999889118	4.529494274	4.789214186	4.467935305	4.338446917	3.986306592	4.289727745	4.240604933	4.320078038	4.579158859	4.495738561	4.294238643	4.386724192	4.761007734	4.72756778	4.521800213	4.295974777	4.839379318	4.572440585	4.919904931	4.601706443	4.172027387	4.506486466	4.663169002	3.926062879	4.144213768	4.043683878	3.879728396	4.459115581	4.381787149	4.058095437	4.502549607	4.342747471	4.839935036	4.511889823	4.809278489	4.691557399
+Sulfosalicylic acid isomer	4.724542627	3.968790602	3.9465924	3.560990024	4.320034402	4.480640221	4.211068943	4.034459114	4.629955847	4.300503931	4.297629557	4.672109302	4.421392738	4.309183112	4.3052094	3.795517328	3.950070377	3.782221441	4.317349501	4.646520241	3.973993945	4.329854558	3.850695754	4.013830242	3.930330096	4.027441334	3.877227437	3.883969386	4.522357155	3.975774901	3.248754713	4.362800427	4.536878079	4.101913236	4.77923668	4.034839629	4.020783746	3.433093634	4.738648985	3.870442402	4.216698732	4.152979546	4.022790993	4.297088453	4.418675188	4.673908706	4.044239008	4.322499023	4.801396418	4.62967226	4.176507216	4.517129681	3.73704683	4.848514015	4.660950017	3.945784036	4.389369102	4.153686829	3.88791022	3.927724935	4.253282555	4.52292424	4.193003236	4.255385677	4.18172858	4.033752325	4.435635876	4.02604779	3.846012264	4.404074226	4.738315977	4.624524968	4.3419335	4.214800638	4.061083417	4.10067569	4.174586914	4.451261804	4.021541317	4.048840167	4.72466035	4.318190951	3.673542728	4.644850889	3.646875009	4.524099979	4.52159815	4.090952401	4.655446127	4.185936651	3.773032324	4.248810329	3.92861717	4.386831145	4.393411947	4.778395497	4.171041974	4.819762562	4.502462309	4.314627103	4.615983815	4.770565665	4.482510736	4.311415049	4.231913712	4.548893069	4.291913059	4.26960026	4.475223938	4.420191615	3.552362493	4.107780235	4.728471821	4.570217399	4.23893534	4.127303943	4.010883309	4.179153933	4.476568742	3.523473422	4.719970581	3.95387306	4.430623338	4.355131195	4.196484174	4.10989053	3.890350787	4.393069198	4.814095436	3.205246154	4.535037207	4.447569237	4.027486128	4.231447097	4.794761849	3.991451039	4.406278605	4.029068636	3.624360737	4.005769388	4.588634263	4.53104739	3.928741906	4.175914676	4.247618677	4.511275985	4.36383847	4.267336563	4.321921699	4.15651223	4.513588626	4.338971289	3.936087508	3.597933115	4.359283063	4.434161275	3.774623674	4.181390084	4.257746381	3.911062891	4.346541481	3.95663675	4.551762007	4.266643627	4.050336669	4.015825144	4.359807909	3.881123049	4.586744167	4.67928259	4.481356923	4.488949266	3.994400651	4.410206236	4.291927033	4.175443972	4.144767527	4.532649726	4.53561743	4.655785439	4.756255765	4.138518618	4.067452526
+Taurine	4.294955544	5.143374302	4.525364632	4.821052287	4.544508368	3.999298113	4.82623719	4.655239659	4.007468063	5.042936201	4.800154513	4.461322603	3.569861462	4.128042581	4.557499728	4.500319644	4.528352909	5.092530231	4.893367499	4.182412771	3.986501365	4.165662459	3.628624479	4.708126207	5.135750355	4.110263668	4.086133064	4.531039991	4.189118535	4.084436173	4.622734314	4.16104834	4.213809356	4.438001434	3.47844618	4.588485467	3.652346354	5.138491471	1.593821865	4.037974916	4.137795085	3.329748499	2.840310804	4.287876054	4.365351502	4.038795083	5.152233452	4.081949755	4.13801078	5.042392273	4.266523139	4.253489396	4.379992393	4.821439809	4.421164397	4.749909843	4.483011559	4.041890017	2.410288674	3.591739617	4.866831712	4.039157543	4.324237435	4.426433733	4.691644036	4.191053008	4.758601555	4.231683333	4.036473759	3.536078349	4.610679686	4.378320044	5.031716857	4.314092512	4.358920266	4.320681528	4.251428702	5.21014401	4.578010211	4.718210628	4.606296091	3.683189262	4.21168305	4.905828758	4.769925256	4.608147209	3.87726102	4.599165163	3.570251787	3.315029244	5.387072061	5.086381807	4.349839286	4.240439698	4.663546514	4.69925422	4.254972781	4.550255365	4.843803005	4.8178866	3.489131739	2.199231921	4.775987476	4.184231696	4.557785095	3.962891076	4.844678949	4.266447217	4.511472418	3.996559151	4.218533622	4.59452921	4.91335686	4.599332044	4.857214361	4.1408353	4.032985757	4.560522225	4.519846666	4.222809316	5.620030868	4.652830956	4.817966075	3.937079218	4.543560004	4.458181305	3.92304048	2.315561606	2.842205252	4.503857575	4.317899609	4.362754352	4.509943161	1.917028675	4.500265086	1.863361312	1.644145369	3.952728999	3.987847726	4.571917268	4.318482165	4.551073115	4.186278347	4.396529354	4.474917091	4.289063232	5.137503905	3.09931886	4.093108458	4.044406253	4.378755372	4.309870834	4.604652026	4.3105238	4.749764547	4.710284261	4.147436658	4.375819665	4.11383333	3.728735275	3.222442547	4.540922996	4.662862059	4.242657588	4.438342016	4.419668435	4.044139411	3.068401905	4.106686583	4.714052116	4.577833534	3.8629837	3.297803234	4.486835108	4.583493207	4.401218176	4.424595644	4.390711436	3.720404002	2.364132049	4.298145835	5.225412044	4.742826254
+Testosterone glucuronide	4.292437346	3.467556126	4.325042578	4.306861676	4.589207976	4.010065624	3.949479485	4.634697877	3.934808838	4.273896385	3.856351858	4.38023644	3.695799496	3.976266006	4.554130733	4.363478091	4.476691092	4.493874877	3.898166621	3.745816908	3.833326823	4.463233637	4.139324119	4.577328372	2.574687117	4.513755035	4.465354	4.520254029	4.474550595	4.424517577	2.033125636	2.466263188	4.697006892	3.100724052	4.063739123	4.503641671	4.395068945	3.951331034	3.750355215	3.574701886	4.504581687	2.705226767	4.145326613	4.187153079	4.250541599	4.592006579	4.229260483	4.314234237	4.113101324	3.301270983	4.359257982	4.779536197	3.60330204	4.140623902	4.407982009	4.219738119	4.364364573	4.414975135	4.297006939	4.716728042	4.303885101	4.650848616	4.264969087	4.491364822	4.369311616	4.627652424	4.391710237	4.128255916	2.924695463	4.795384375	5.260365012	4.581156354	4.395147594	4.620026202	4.613989274	4.328765568	4.322224258	4.252128025	4.598959018	4.649659639	3.895630416	4.481670482	4.702051285	4.16886765	4.34610054	3.568323265	4.069798778	4.209275538	4.431615524	4.687757067	4.01912921	4.359695115	2.869343304	4.352794617	4.623338035	4.596567236	3.933727633	4.172031843	4.937413858	4.288068161	4.582754845	3.982000358	4.198973015	4.478457098	4.306073754	4.509899751	4.555597879	4.581611701	4.441428589	4.53316839	4.427418504	4.392911651	3.919683303	4.510679713	4.605028159	4.572647621	2.512192311	4.575136155	4.348264046	4.515482365	4.764314309	4.690527967	2.184745748	4.715273163	4.931993991	4.722764649	4.057121476	3.399040484	4.077208661	3.71522178	4.617477343	4.037489808	3.644872636	3.856057428	4.291863346	3.512330504	4.103837527	4.180462506	4.158161118	3.711250731	3.643544106	4.35712392	3.100844566	2.372174268	2.411561389	3.833347686	4.540534372	4.063370472	2.441882068	4.068253188	4.271473933	3.884488575	4.293512512	3.640573307	3.898178329	4.297704998	3.060350268	3.610245855	2.306670586	3.706141431	2.702803325	4.516497727	3.776639433	4.725472316	4.544972359	4.297896403	4.02148345	4.222998687	4.267865792	4.296510999	4.670306816	4.162256644	4.480804767	4.188796572	4.631827454	4.233203407	3.989416355	4.854903603	4.491458154	4.399174537	4.011308592	4.250233781	4.269353315
+Tetrahydrohippuric acid	3.409692231	4.76682715	3.407598479	4.522244489	4.296404399	3.764092383	3.774824162	3.808102913	3.432094679	4.446872148	4.445913188	4.281855767	3.658976449	4.10742413	4.782742283	3.902947178	4.352986917	3.922518416	4.792640591	4.7130064	4.775549554	4.314276383	4.524298603	3.266369759	3.316867231	3.98703248	4.350958894	4.834671632	4.183090859	3.476357402	4.674144362	3.979174548	3.129741437	3.711235728	3.953804935	3.729236411	4.806873148	5.140741291	4.910238703	3.647228472	4.162891616	3.91656121	4.417539751	4.538472946	3.241557054	3.778427546	4.411022606	3.224452512	4.284461804	5.186691827	4.972021339	3.916100173	3.124347515	3.978409859	3.583779397	3.741257545	4.567627453	3.221242537	4.326710362	4.370758252	4.383634482	4.572763006	5.427828111	3.642881081	4.977837767	4.311901247	4.124769879	5.292343344	4.450814633	3.961743137	5.431656591	3.346076037	4.694419448	3.781447914	3.440547537	4.140770166	4.664812253	5.533925973	4.812596681	3.411608069	4.302627273	4.312603387	4.637764867	4.409915505	4.8176685	2.779529007	3.290418053	5.212260715	4.450939604	3.748090882	4.448896477	5.261515762	4.284525636	4.060230264	4.145918825	3.915938565	3.716325244	3.840843193	4.40379273	5.056169973	4.340986763	4.491933016	3.272632794	3.83623808	4.507029539	4.16881219	4.470906565	4.168871373	4.576624797	5.060451469	4.669907588	4.203739798	4.964901791	3.621870677	3.955814664	3.84465735	4.574240947	4.244677435	3.585809763	4.075142914	4.047947912	4.426946191	4.546870848	3.217532062	2.592352049	3.932713547	4.251067838	3.538394013	3.597243829	3.66289944	3.455592608	4.135950212	4.979378876	5.246424238	4.039716196	5.014401767	3.671918556	4.087863792	5.044099555	5.057405277	5.281695949	3.808304704	4.758863469	4.121039355	4.362748784	4.2638864	4.834113993	3.687587403	5.640766352	4.680612922	3.285273746	4.239099254	3.71338851	5.093663422	4.52659207	4.388420261	4.203525951	4.082820476	4.432651683	4.723088052	4.896800856	4.563313026	2.536616563	3.955458723	4.186138621	3.488528949	2.510338347	4.777590532	4.785887826	3.049898269	3.875756953	4.501813406	3.914903756	2.877656436	3.892469135	3.915733853	3.856165627	3.907870589	3.953533863	4.419693281	4.392726024	4.520764375	3.700881326
+Threo-3-Phenylserine	4.274910494	4.15393383	3.45729612	3.927525296	4.246965533	4.269735712	3.876733901	3.929919772	4.129820937	4.448093736	4.203623572	4.04504328	4.131762761	3.903241935	4.581390612	3.93144758	3.746989557	3.45350104	4.508143728	4.674652887	4.419992563	4.360160942	4.424805755	3.182131206	2.753115906	4.238050678	4.316458739	4.253183745	3.905127172	3.347644806	4.022949731	4.063579784	4.003475979	3.919084336	4.030850537	3.650793626	4.419339499	4.310983109	4.591683693	3.721263644	4.27653355	3.657464176	4.331174737	4.50553633	4.021507572	3.789654174	4.023920072	3.645775842	4.537035074	4.529611237	4.625193245	4.021218667	3.196259587	3.865894818	4.019350325	4.051894196	4.368265583	3.948240834	4.119568106	4.047999872	4.337680269	4.459600609	4.9766578	3.880872721	4.791631575	4.044744778	3.855743906	4.787783735	4.475329881	3.752100398	5.017327315	3.775618023	4.386972216	4.139479617	3.277416376	4.203351988	4.55419899	4.940289797	4.312073933	3.918488398	4.30063083	4.596593291	3.849001685	4.421325295	3.815838717	3.630181323	4.099747386	4.669516265	4.320040956	3.51232356	3.643667331	4.501707389	3.785725666	4.193790227	4.362347479	4.311563847	3.897825606	4.235179781	4.277917824	4.579203862	4.200697794	4.810679885	3.178585853	4.073177661	4.528467984	4.418014047	4.563616082	4.21196492	4.407261536	4.938480864	4.039147116	3.693646204	4.710953791	3.754790702	4.160458153	4.054228609	4.550357014	4.137806433	3.885262098	3.941400814	4.147122328	4.09324887	4.792876121	3.609287656	3.82766728	3.981234981	4.144639893	3.85239035	4.0825432	3.004202062	3.876685165	3.705887117	5.048805496	4.856837223	4.746656011	4.478565952	3.803336835	3.694623926	4.870270741	4.821400085	5.202148069	4.258171216	4.332585144	3.875727141	4.033591789	4.473362975	4.272841414	4.326091996	5.126575756	4.370851213	3.762720894	4.59236853	3.467478505	4.684608014	4.102095297	4.254652941	3.892104516	3.706913198	4.09707758	4.4529687	4.298299141	4.064696295	3.515943904	4.021525843	4.141858505	4.115709693	3.050585484	4.937994707	4.564867446	3.844558746	3.845246449	4.716338189	3.414976128	3.984387063	3.90775427	3.864057463	3.673806723	4.648874949	3.963553648	4.551190353	4.532860182	4.406217283	3.878895848
+Threonic acid/Erythronic acid	4.313963325	4.473728977	4.124348489	4.558517852	4.446222079	4.367591637	4.456741975	4.423534101	4.425982016	4.407831871	4.492283928	4.269593411	4.295105782	4.485143336	4.215179882	4.19821675	4.433375284	4.527392297	4.523639759	4.4009354	4.481254283	4.258404849	4.29237496	4.463453592	4.490769295	4.2888749	4.260731117	4.360905491	4.276795157	4.300857123	4.349559807	4.621335151	4.294095247	4.060976398	4.329823242	4.257450889	4.309883974	4.747773805	4.276946051	4.275426191	4.259145749	4.311042599	4.337770466	4.295802073	4.098668027	4.329491723	4.611249958	4.284695982	4.274880627	4.733648875	4.215484118	4.436124365	4.276267127	4.436900858	4.254937197	4.300267567	4.354867448	4.101507452	4.308488024	4.337467697	4.556775816	4.259960541	4.248129656	4.516018945	4.398146433	4.477500112	4.445113572	4.359651024	4.282851528	4.275799701	4.634577393	4.362124458	4.313990403	4.673385924	4.457391464	4.197385	4.253712529	4.712116103	4.359766657	4.571585707	4.163257943	4.268242706	4.263875432	4.456848417	4.570508189	4.261276253	4.272483396	4.290254949	4.524391198	4.358937038	4.823370697	4.605011129	4.350192502	4.227658304	4.276851456	4.483142894	4.314094479	4.53918902	4.664924285	4.679002048	4.152138843	4.362717012	4.70044696	4.294819723	4.268013607	4.29730056	4.569311052	4.282688043	4.304149961	4.540233857	3.978125463	4.112360743	4.32872294	4.324125157	4.128062632	4.119042891	4.596261541	4.165608906	4.400481278	4.28174612	4.862713716	4.345228433	4.591878337	4.412990324	4.522522487	4.33521362	4.358693155	4.296745073	4.432679788	4.31700049	4.330714569	4.436922163	4.435223895	4.620595793	4.578777899	4.393555171	4.585059966	4.452743756	4.4321268	4.202907407	4.513644747	4.304526526	4.468465885	4.646686653	4.42680567	4.37927932	4.907265664	4.119344288	4.724543017	4.361924746	4.275842717	4.44911699	4.24966425	4.108964537	4.593140705	4.451319279	4.281276962	4.141019312	4.565297616	4.708509693	5.121321992	4.697802032	4.284989455	4.287321075	4.30616777	4.113395415	4.251029927	4.480673553	4.724307576	4.301950391	4.262383161	4.12529641	4.202929034	4.21232733	4.278974312	4.267965681	4.303580459	4.552510385	4.363657314	4.27163218	4.642877753	4.703771355	4.517390792
+Tryptophan	4.006518145	4.421590182	4.438305654	4.542105055	4.217120084	4.558530841	4.594285494	4.602582155	3.755448638	4.083327977	4.467260181	4.284253921	4.452736695	4.446745751	4.406250496	4.456603341	4.20467154	4.175133053	4.6988231	4.216690457	3.910997629	4.066861191	3.853908267	4.695474358	4.764997907	3.844000704	4.420374814	4.698198386	4.521445049	4.366663903	4.385478917	4.392199746	4.211792156	4.095357552	3.94274881	3.756232105	4.121063743	4.156756006	4.138501463	4.011422868	4.253853088	4.0396714	4.3676362	3.998399116	4.374581498	4.112124927	4.429130327	4.144981471	4.183132004	4.330408034	4.250363737	3.93164585	4.10717991	4.331926998	4.449487538	4.632162155	4.191232135	4.452904661	4.448646469	4.653087422	4.789200277	4.040434369	4.701754649	4.177189259	4.556233089	4.080013895	4.454273054	4.442816755	3.890305772	4.715000449	3.477374706	4.138223864	4.366033195	4.591547913	4.299657277	4.160235652	4.120551464	4.790969937	4.480853062	4.48320933	4.478147668	4.389225818	4.324417293	4.295483557	4.169535669	3.583912128	4.228694252	4.501577773	3.967997274	3.757025058	4.771293412	4.714692339	4.492840968	4.519807664	4.567994119	4.008612707	4.40410005	4.752453045	4.759380991	4.309832422	4.394063032	4.237659167	4.568966709	4.398508214	4.756375291	4.168442308	4.677272939	3.978031284	4.663793577	4.674684628	4.298287976	4.364220357	4.333705715	4.252375568	4.460680174	4.511418991	4.312606536	4.320831296	4.129001852	4.263505413	4.704249397	4.526287391	4.471569145	4.383089254	4.105092009	4.428899202	3.467422776	4.34639618	3.997745312	4.223471472	4.412224645	4.256111314	3.864810023	4.34681087	4.523609898	4.092748709	4.458011022	4.535423092	3.965900639	4.222450568	4.716494414	4.364600597	4.425823439	4.584698587	4.327148979	4.229307543	4.694991016	3.804089921	4.263901695	4.507756435	4.436409541	4.127606922	4.532252064	4.070376229	4.604743245	4.600031277	4.103990486	4.09763683	4.242916532	4.233038844	5.044019048	4.491745119	4.871133581	3.90322846	4.203132965	4.609026883	4.328277289	4.500697925	4.534672662	4.110936043	4.550227727	4.185437714	4.416729048	4.076709694	4.516014135	4.342583031	4.448587677	4.35091576	4.123865415	4.044296166	3.99916971	4.6873815	4.495757177
+Valerylglycine isomer 1	4.016260966	3.881005467	4.187176209	4.147544157	4.10449814	4.065452493	4.195771335	4.365553185	4.221221437	4.048706906	4.662549001	4.512595612	4.309422115	4.116851447	4.286686806	4.072967385	4.261706936	4.113702658	4.726028449	4.634412635	4.087797642	4.353756472	4.297211714	3.930559687	4.14833566	3.867298004	4.393248184	3.920066317	4.051276242	4.064649411	4.089873573	4.379006337	4.257290867	3.946490611	4.139446873	3.802748605	4.094913988	4.128372529	4.080243278	3.934470169	4.338898054	4.29544982	4.123837747	4.018987536	3.972859303	4.518104281	4.426399478	4.039166596	4.398027926	4.567846669	3.882498396	4.456261633	4.305525218	4.501831402	4.535017824	3.690047373	4.424362946	4.705606934	4.123640663	4.318823951	4.345941723	4.326056957	4.261045783	4.463031674	4.487175686	4.739448228	4.485993002	4.605754206	4.188100764	4.345645845	4.502777005	4.676812618	4.590849327	4.578742449	4.498112109	4.209994056	4.489593095	5.105139235	4.335035952	4.512776609	3.819530946	4.239369153	4.345227856	4.438637985	4.151023539	4.069495644	4.001636171	4.289563059	4.44463779	4.332423245	4.42209126	4.158625045	4.140618014	4.737429181	4.605328542	4.770893466	4.177843226	4.38072755	4.384436576	4.3036776	4.277542571	4.45586256	4.799206287	4.345462192	4.604132752	4.295548881	4.331294808	4.403530577	4.124398366	4.190615061	3.768626221	3.967950268	4.365055601	4.639460672	4.25929984	4.526081835	4.065621299	4.4578692	4.24011565	4.603380032	3.977609797	4.514553432	4.613591421	4.71347876	4.542861335	4.261765774	4.564014341	4.249556733	4.485123192	4.913916221	4.599588909	4.382972992	4.232318164	4.216276302	4.567372109	4.52031209	4.301255404	4.528325901	3.983551093	4.347386257	4.408110607	4.731154051	4.355978564	4.668527874	4.830977039	4.524930045	4.38520582	4.365996623	4.599009189	4.450875729	4.519916222	4.609242596	4.554090331	4.255125993	4.583035562	4.362465329	4.351628819	4.730888095	4.547088843	4.345854504	4.568109389	4.327210176	4.369962576	4.527475795	4.479201193	4.516097677	4.235344227	3.519476484	4.622131561	4.470330451	4.672129338	3.958931766	4.375629967	4.555918016	4.40903929	4.015765819	4.708088568	4.259459416	4.158079759	3.928620189	4.739685824	4.439139434	4.470200623
+Valerylglycine isomer 2	3.889078716	4.181765852	4.254694804	4.290660491	4.138196474	4.300929631	4.267335235	4.273554372	4.026459018	4.117726076	4.391506546	4.327061846	4.319591936	3.959436787	4.302327307	4.111199307	4.234801947	4.405743336	4.782640641	4.475097443	3.950485409	4.579432672	4.271695364	4.182347358	4.34619879	4.069431557	4.388545701	4.241584222	4.191744654	4.160850517	4.43226049	4.330382886	4.100121431	4.320047243	4.239744811	4.150606181	4.124659917	4.375400222	4.251030211	3.777775091	4.361487807	4.082842319	4.083917302	4.325269835	4.010354674	4.462516251	4.472209609	4.259480191	4.392390039	4.395272253	4.305664387	4.179207569	4.396834579	4.31087313	4.419271137	4.039056214	4.393125083	4.675851363	4.364602525	4.466913655	4.481694872	4.318407645	4.289313676	4.446749448	4.571755159	4.580876703	4.472186105	4.571326085	4.256571368	4.39667478	4.528005839	4.541201304	4.406940498	4.545197346	4.391907474	4.344684431	4.477778512	4.450207826	4.417370227	4.386250441	4.085408476	4.379901509	4.215423793	4.406536979	4.163083399	3.963043381	4.187628652	4.320252412	4.545904132	4.157495172	4.5392129	4.355912516	4.32104914	4.595052116	4.387708897	4.434185544	4.060156974	4.416837064	4.417398742	4.332046944	4.248920107	4.318558306	4.675950075	4.188599527	4.654017827	4.398818689	4.448725636	4.565013209	4.273248747	4.353604308	4.056089953	4.261860182	4.366973197	4.451823465	4.375387491	4.392784813	4.187746104	4.182184758	4.06300237	4.433683963	4.494079796	4.423765189	4.646938456	4.487248568	4.175523204	4.322262883	4.314792833	4.211783408	4.348925516	4.245849039	4.482311354	4.365509618	4.44930672	4.232880823	4.441521421	4.563517091	4.331946693	4.200062175	4.208486129	4.241824508	4.445903314	4.60948463	4.517829053	4.578649469	4.916165933	4.654804445	4.551715167	4.291265754	4.874321475	4.400847348	4.38994431	4.303778936	4.373744009	4.302854884	4.598405731	4.568087675	4.461992655	4.464836218	4.625734497	4.584892798	4.662890116	4.339637524	4.497000889	3.983841809	4.283440095	4.488303133	4.296996312	4.19346948	4.727898398	4.28073709	4.513542781	4.421895016	4.313514034	4.453121704	4.303450906	4.055802163	4.602680714	4.27076319	4.224132258	4.276186679	4.652756637	4.634338821	4.47194762
+Xanthosine	4.075879575	4.195761901	4.12449321	4.2502583	4.361708565	4.199196067	4.196265732	4.404987211	4.41064782	4.175794892	4.258855541	4.172714224	4.016015657	4.100203052	4.384366912	4.112921255	4.399534645	4.332193324	4.208322622	4.379464496	4.265560718	4.418307991	4.087210986	4.354190761	3.978396839	4.172345295	4.106312026	4.113942504	4.558528094	4.405650867	3.683591924	4.26118478	4.282118008	3.858642232	4.299616596	4.314749151	4.065692925	4.144560403	4.103564195	3.790628566	4.416095358	3.700313782	4.265516105	4.289286398	4.302147514	4.38354181	4.218737122	4.241238791	4.415874314	4.120532172	4.291457181	4.432756525	4.239834416	4.385267423	4.203494903	4.352140139	4.353667915	4.211041989	4.471329543	4.407096124	4.335026554	4.295258417	4.360194162	4.244628342	4.523107299	4.680727647	4.380119407	4.50434686	4.101784524	4.190726746	4.702793616	4.283539498	4.491848445	4.628062354	4.405671691	4.158371484	4.227722032	4.320367885	4.415241512	4.640270467	4.21985738	4.150109329	4.265318291	4.540761333	4.261018241	4.151723361	4.259370091	4.393426673	4.870015557	4.19378655	4.10780659	4.016284523	4.107217721	4.31688128	4.49131669	4.562464053	4.50079102	4.281917446	4.487327505	4.133987874	4.186924379	4.447610934	4.384756495	4.455984384	4.431190839	4.272439619	4.515910771	4.35224905	4.249140203	4.126305817	4.025207129	4.144468584	4.370255637	4.480739473	4.363577911	4.194958282	3.950238979	4.197796158	4.489707246	4.395211284	4.589147194	4.410919138	4.26922062	4.315277915	4.516084092	4.26149305	5.535146698	4.244361054	4.422768199	4.078743662	4.434466561	4.090579617	4.085780689	4.48828568	4.610716761	4.159093884	4.139057245	3.674563769	4.65106654	4.176384186	4.301494215	4.241053606	3.94529113	4.123354762	3.765637618	4.203290621	4.40791255	4.150929571	4.289863493	4.178743871	4.123566885	4.345336878	4.279958081	4.063705348	4.069319014	4.200426656	4.00966354	4.200744339	4.061326655	4.093155495	4.514761467	4.227698791	4.527880359	4.507718263	4.375752047	4.28503905	4.235141509	4.534792548	4.394130646	4.523847631	4.352227778	4.233160334	4.253659257	4.031631259	4.426082168	4.500371235	4.186340083	4.629825565	4.408696151	4.3878006	4.256140724	4.487781609	4.222953354
--- /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
--- /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