#METABOLOMICS WORKBENCH Karin_20210630_024933_mwtab.txt DATATRACK_ID:2727 STUDY_ID:ST001884 ANALYSIS_ID:AN003048 PROJECT_ID:000000
VERSION             	1
CREATED_ON             	July 24, 2021, 2:58 pm
#PROJECT
PR:PROJECT_TITLE                 	Ndufs4 KO mouse urine metabolomics
PR:PROJECT_TYPE                  	Multi-platform metabolomics analysis of Ndufs4 KO mouse urine
PR:PROJECT_SUMMARY               	Multi-platform metabolomics analysis of urine from the Ndufs4 knockout
PR:PROJECT_SUMMARY               	(Ndufs4-/-) mouse model of human Leigh syndrome
PR:INSTITUTE                     	North-West University
PR:LAST_NAME                     	Louw
PR:FIRST_NAME                    	Roan
PR:ADDRESS                       	Hofman Street
PR:EMAIL                         	Roan.Louw@nwu.ac.za
PR:PHONE                         	+27 18 299 4074
#STUDY
ST:STUDY_TITLE                   	Metabolomics of Ndufs4 KO urine (part - II)
ST:STUDY_SUMMARY                 	Targeted LC-MS/MS analysis of amino acids and acylcarnitines in Ndufs4 KO and WT
ST:STUDY_SUMMARY                 	mouse urine
ST:INSTITUTE                     	North-West University
ST:LAST_NAME                     	Louw
ST:FIRST_NAME                    	Roan
ST:ADDRESS                       	Hofman Street
ST:EMAIL                         	Roan.Louw@nwu.ac.za
ST:PHONE                         	+27 18 299 4074
#SUBJECT
SU:SUBJECT_TYPE                  	Mammal
SU:SUBJECT_SPECIES               	Mus musculus
SU:TAXONOMY_ID                   	10090
SU:GENOTYPE_STRAIN               	Ndufs4, https://www.jax.org/strai n/02705 8
SU:AGE_OR_AGE_RANGE              	45-50 days
SU:GENDER                        	Male
SU:ANIMAL_LIGHT_CYCLE            	12:12 h
SU:ANIMAL_FEED                   	Rodent Breeder, Cat. #RM1845, LabChef, Nutritionhub
SU:ANIMAL_WATER                  	ad libitum
SU:ANIMAL_ANIMAL_SUPPLIER        	Jackson Laboratory (ME, USA)
#FACTORS
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data
SUBJECT_SAMPLE_FACTORS           	-	49_2a	Genotype:WT	RAW_FILE_NAME=49.2a.WT.d
SUBJECT_SAMPLE_FACTORS           	-	82_2g	Genotype:WT	RAW_FILE_NAME=82.2g.WT.d
SUBJECT_SAMPLE_FACTORS           	-	91_2i	Genotype:WT	RAW_FILE_NAME=91.2i.WT.d
SUBJECT_SAMPLE_FACTORS           	-	9_3d	Genotype:WT	RAW_FILE_NAME=9.3d.WT.d
SUBJECT_SAMPLE_FACTORS           	-	57_3l	Genotype:WT	RAW_FILE_NAME=57.3l.WT.d
SUBJECT_SAMPLE_FACTORS           	-	88_3q	Genotype:WT	RAW_FILE_NAME=88.3q.WT.d
SUBJECT_SAMPLE_FACTORS           	-	9_4j	Genotype:WT	RAW_FILE_NAME=9.4j.WT.d
SUBJECT_SAMPLE_FACTORS           	-	27_4n	Genotype:WT	RAW_FILE_NAME=27.4n.WT.d
SUBJECT_SAMPLE_FACTORS           	-	37_4p	Genotype:WT	RAW_FILE_NAME=37.4p.WT.d
SUBJECT_SAMPLE_FACTORS           	-	12_1f	Genotype:WT	RAW_FILE_NAME=12.1f.WT.d
SUBJECT_SAMPLE_FACTORS           	-	8_1v	Genotype:WT	RAW_FILE_NAME=8.1v.WT.d
SUBJECT_SAMPLE_FACTORS           	-	54_2c	Genotype:WT	RAW_FILE_NAME=54.2c.WT.d
SUBJECT_SAMPLE_FACTORS           	-	26_3g	Genotype:WT	RAW_FILE_NAME=26.3g.WT.d
SUBJECT_SAMPLE_FACTORS           	-	42_3k	Genotype:WT	RAW_FILE_NAME=42.3k.WT.d
SUBJECT_SAMPLE_FACTORS           	-	68_3n	Genotype:WT	RAW_FILE_NAME=68.3n.WT.d
SUBJECT_SAMPLE_FACTORS           	-	83_3p	Genotype:WT	RAW_FILE_NAME=83.3p.WT.d
SUBJECT_SAMPLE_FACTORS           	-	62_4b	Genotype:WT	RAW_FILE_NAME=62.4b.WT.d
SUBJECT_SAMPLE_FACTORS           	-	97_4h	Genotype:WT	RAW_FILE_NAME=97.4h.WT.d
SUBJECT_SAMPLE_FACTORS           	-	98_4h	Genotype:WT	RAW_FILE_NAME=98.4h.WT.d
SUBJECT_SAMPLE_FACTORS           	-	16_4m	Genotype:WT	RAW_FILE_NAME=16.4m.WT.d
SUBJECT_SAMPLE_FACTORS           	-	2_1u	Genotype:WT	RAW_FILE_NAME=2.1u.WT.d
SUBJECT_SAMPLE_FACTORS           	-	53_2c	Genotype:WT	RAW_FILE_NAME=53.2c.WT.d
SUBJECT_SAMPLE_FACTORS           	-	61_2e	Genotype:WT	RAW_FILE_NAME=61.2e.WT.d
SUBJECT_SAMPLE_FACTORS           	-	62_2t	Genotype:WT	RAW_FILE_NAME=62.2t.WT.d
SUBJECT_SAMPLE_FACTORS           	-	65_2u	Genotype:WT	RAW_FILE_NAME=65.2u.WT.d
SUBJECT_SAMPLE_FACTORS           	-	11_3d	Genotype:WT	RAW_FILE_NAME=11.3d.WT.d
SUBJECT_SAMPLE_FACTORS           	-	65_3n	Genotype:WT	RAW_FILE_NAME=65.3n.WT.d
SUBJECT_SAMPLE_FACTORS           	-	81_3p	Genotype:WT	RAW_FILE_NAME=81.3p.WT.d
SUBJECT_SAMPLE_FACTORS           	-	87_3q	Genotype:WT	RAW_FILE_NAME=87.3q.WT.d
SUBJECT_SAMPLE_FACTORS           	-	63_4b	Genotype:WT	RAW_FILE_NAME=63.4b.WT.d
SUBJECT_SAMPLE_FACTORS           	-	29_4n	Genotype:WT	RAW_FILE_NAME=29.4n.WT.d
SUBJECT_SAMPLE_FACTORS           	-	68_1o	Genotype:KO	RAW_FILE_NAME=68.1o.KO.d
SUBJECT_SAMPLE_FACTORS           	-	60_2e	Genotype:KO	RAW_FILE_NAME=60.2e.KO.d
SUBJECT_SAMPLE_FACTORS           	-	67_2f	Genotype:KO	RAW_FILE_NAME=67.2f.KO.d
SUBJECT_SAMPLE_FACTORS           	-	18_2l	Genotype:KO	RAW_FILE_NAME=18.2l.KO.d
SUBJECT_SAMPLE_FACTORS           	-	44_3k	Genotype:KO	RAW_FILE_NAME=44.3k.KO.d
SUBJECT_SAMPLE_FACTORS           	-	2_3s	Genotype:KO	RAW_FILE_NAME=2.3s.KO.d
SUBJECT_SAMPLE_FACTORS           	-	74_4d	Genotype:KO	RAW_FILE_NAME=74.4d.KO.d
SUBJECT_SAMPLE_FACTORS           	-	10_1v	Genotype:KO	RAW_FILE_NAME=10.1v.KO.d
SUBJECT_SAMPLE_FACTORS           	-	69_2f	Genotype:KO	RAW_FILE_NAME=69.2f.KO.d
SUBJECT_SAMPLE_FACTORS           	-	96_2i	Genotype:KO	RAW_FILE_NAME=96.2i.KO.d
SUBJECT_SAMPLE_FACTORS           	-	37_3j	Genotype:KO	RAW_FILE_NAME=37.3j.KO.d
SUBJECT_SAMPLE_FACTORS           	-	33_2o	Genotype:KO	RAW_FILE_NAME=33.2o.KO.d
SUBJECT_SAMPLE_FACTORS           	-	45_3k	Genotype:KO	RAW_FILE_NAME=45.3k.KO.d
SUBJECT_SAMPLE_FACTORS           	-	86_3q	Genotype:KO	RAW_FILE_NAME=86.3q.KO.d
SUBJECT_SAMPLE_FACTORS           	-	8_4j	Genotype:KO	RAW_FILE_NAME=8.4j.KO.d
SUBJECT_SAMPLE_FACTORS           	-	20_4m	Genotype:KO	RAW_FILE_NAME=20.4m.KO.d
SUBJECT_SAMPLE_FACTORS           	-	89_1r	Genotype:KO	RAW_FILE_NAME=89.1r.KO.d
SUBJECT_SAMPLE_FACTORS           	-	56_2d	Genotype:KO	RAW_FILE_NAME=56.2d.KO.d
SUBJECT_SAMPLE_FACTORS           	-	42_4q	Genotype:KO	RAW_FILE_NAME=42.4q.KO.d
SUBJECT_SAMPLE_FACTORS           	-	28_3g	Genotype:KO	RAW_FILE_NAME=28.3g.KO.d
SUBJECT_SAMPLE_FACTORS           	-	54_4a	Genotype:KO	RAW_FILE_NAME=54.4a.KO.d
SUBJECT_SAMPLE_FACTORS           	-	72_4d	Genotype:KO	RAW_FILE_NAME=72.4d.KO.d
SUBJECT_SAMPLE_FACTORS           	-	2_4i	Genotype:KO	RAW_FILE_NAME=2.4i.KO.d
SUBJECT_SAMPLE_FACTORS           	-	34_4o	Genotype:KO	RAW_FILE_NAME=34.4o.KO.d
SUBJECT_SAMPLE_FACTORS           	-	50_4s	Genotype:KO	RAW_FILE_NAME=50.4s.KO.d
#COLLECTION
CO:COLLECTION_SUMMARY            	Urine was collected from individual mice in metabolic cages after overnight (12
CO:COLLECTION_SUMMARY            	hours) fasting with ad libitum access to water. Since Ndufs4 KO mice yielded
CO:COLLECTION_SUMMARY            	limited urine volumes, urine droplets that failed to reach the collection tube
CO:COLLECTION_SUMMARY            	were also collected. Hence, the separating cone, collection funnel and urine
CO:COLLECTION_SUMMARY            	collection tubes were all treated with sodium azide (NaN3; 0.1% w/v; WT: 100 μL
CO:COLLECTION_SUMMARY            	and KO: 50 μL) to prevent bacterial growth. Samples were snap-frozen in liquid
CO:COLLECTION_SUMMARY            	nitrogen upon collection and stored at −80 °C until used.
CO:SAMPLE_TYPE                   	Urine
CO:STORAGE_CONDITIONS            	-80℃
#TREATMENT
TR:TREATMENT_SUMMARY             	The animals did not receive any treatment
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Pre-determined volumes of urine, containing 0.0625 μmole creatinine, were
SP:SAMPLEPREP_SUMMARY            	supplemented with internal standards (included stable isotopes) and
SP:SAMPLEPREP_SUMMARY            	deproteinized using methanol. Samples were then dried under nitrogen and
SP:SAMPLEPREP_SUMMARY            	butylated prior to analysis.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Agilent 1200
CH:COLUMN_NAME                   	Agilent C18 Zorbax SB-AQ (150 x 2.1mm, 3.5um)
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Agilent 6410 QQQ
MS:INSTRUMENT_TYPE               	Triple quadrupole
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	POSITIVE
MS:MS_COMMENTS                   	The Agilent© MassHunter Workstation (v B02.01) and MassHunter Optimiser (v
MS:MS_COMMENTS                   	B02.01) software were used for data acquisition in the multiple reaction
MS:MS_COMMENTS                   	monitoring (MRM) configuration setting with parameters set for target amino
MS:MS_COMMENTS                   	acids, -derivatives, acylcarnitines, and isotopes. Data extraction was done
MS:MS_COMMENTS                   	using the Agilent© MassHunter Workstation software (v B06.00; Qualitative
MS:MS_COMMENTS                   	Analysis and Quantitative Analysis)
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	mg/g creatinine
MS_METABOLITE_DATA_START
Samples	49_2a	82_2g	91_2i	9_3d	57_3l	88_3q	9_4j	27_4n	37_4p	12_1f	8_1v	54_2c	26_3g	42_3k	68_3n	83_3p	62_4b	97_4h	98_4h	16_4m	2_1u	53_2c	61_2e	62_2t	65_2u	11_3d	65_3n	81_3p	87_3q	63_4b	29_4n	68_1o	60_2e	67_2f	18_2l	44_3k	2_3s	74_4d	10_1v	69_2f	96_2i	37_3j	33_2o	45_3k	86_3q	8_4j	20_4m	89_1r	56_2d	42_4q	28_3g	54_4a	72_4d	2_4i	34_4o	50_4s
Factors	Genotype:WT	Genotype:WT	Genotype:WT	Genotype:WT	Genotype:WT	Genotype:WT	Genotype:WT	Genotype:WT	Genotype:WT	Genotype:WT	Genotype:WT	Genotype:WT	Genotype:WT	Genotype:WT	Genotype:WT	Genotype:WT	Genotype:WT	Genotype:WT	Genotype:WT	Genotype:WT	Genotype:WT	Genotype:WT	Genotype:WT	Genotype:WT	Genotype:WT	Genotype:WT	Genotype:WT	Genotype:WT	Genotype:WT	Genotype:WT	Genotype:WT	Genotype:KO	Genotype:KO	Genotype:KO	Genotype:KO	Genotype:KO	Genotype:KO	Genotype:KO	Genotype:KO	Genotype:KO	Genotype:KO	Genotype:KO	Genotype:KO	Genotype:KO	Genotype:KO	Genotype:KO	Genotype:KO	Genotype:KO	Genotype:KO	Genotype:KO	Genotype:KO	Genotype:KO	Genotype:KO	Genotype:KO	Genotype:KO	Genotype:KO
Arginine	6.08996847184273	6.07927843396191	5.70279815265685	5.60261491784434	6.13768392016527	6.2619691007958	5.39947349954086	5.44678110130955	5.51223851924791	5.65562436064831	7.48596054560075	6.43835910146783	5.67911077318214	5.69088562566013	6.26466207139109	6.03881209085415	6.94621689482571	5.85987249356134	5.46070620733862	5.70909502246792	7.12244331092433	5.95057727994026	6.06668999791975	6.29828406455569	5.92194976233199	5.91442361109382	6.34710832560119	5.97318052372165	6.1271378955272	6.30564855508665	5.60259141577682	5.00093387456125	5.43350688607987	5.26017083367273	5.46678409236386	5.18061634590451	5.26220445559327	5.1660970023999	5.32641335205524	5.03298566020542	5.29020250912995	4.344463312534	5.8760343654422	5.37377066268128	4.62715555795216	6.97358550980383	4.55673668718612	5.41811494848004	5.11672637117013	4.91694792307518	5.14979240968426	4.90011636288107	5.69020042050491	5.96694035488848	4.40328681542657	6.13573894344743
1-Methylhistidine	9.07144014062112	8.79713114071404	9.09096408045745	8.68296768951509	9.83273844595255	9.10355731323721	8.69752713277721	8.71121736654971	8.97615142299524	8.767439804869	8.36211675839473	9.27314237911295	9.04993962591908	8.20455071181908	8.94007953643148	9.12700549101524	7.93799617016853	8.15181848735191	8.64906975384326	8.49418670859419	9.37297045188569	9.7127956520325	9.00267724429978	9.48048711534269	8.50303136045483	8.86302862629549	9.7694696070734	8.93612434275125	9.2665446508111	7.9963249225642	9.12144960327453	9.25824640582554	9.40757559605891	8.06787557152099	8.75620295563064	8.4255417104872	8.24489317008231	7.4101898405259	8.54607876111085	8.4029775999885	8.39065793070448	6.52899927919393	8.37088244994699	7.54244494831799	7.9980634687493	8.88351183839594	7.9917529980008	8.27969962677357	8.22705789782436	8.67537437440129	6.87151423025201	8.05618738581507	7.66957230559882	8.3865344291162	8.22088943675465	8.1710295388185
5-Hydroxylysine	2.29236218538283	2.18527861882676	2.10243162171311	2.47537228939582	2.67496692007976	1.80569177084964	1.75229874446825	2.0173312594896	2.25320457425998	1.70916078699019	2.60003846935279	2.34710594427094	2.3005467409892	2.6390193031214	3.07370808482796	2.60908929282243	1.47517925878123	1.85899547017686	2.30575376559648	2.06303440952949	1.57132511365892	2.79963395255051	2.17040669674424	2.6325618430081	1.84452186433747	2.92132374494884	2.60551800608108	2.47026573923787	1.9513177637501	2.07412964189194	2.07053707437078	1.75009341869171	2.70821270086563	1.66536595093754	1.49288433432677	1.7087838198684	0.742780159012449	1.69108909084149	1.80261872587874	-7.09449178275216	0.869494107630198	0.829935929473518	1.43209637751143	2.50011165361665	0.46444799977735	1.5078244775443	1.45656138467898	1.27130712910942	1.11449302154428	2.22787335711734	1.63656057342172	-7.09449178275216	0.75872609718491	-7.09449178275216	0.964675265018163	1.08227214854355
Asparagine	4.36539129474797	4.05416292601257	4.07772239528437	4.78792699931028	4.65634006706876	5.13229107909247	4.0794285424133	4.09381451834525	4.66512652315792	4.16694539308446	4.35215053560172	5.24310129689917	5.25034720033141	4.39381332641565	4.61498801716649	4.54272484236634	4.70156273215149	4.06513067930025	3.92947403751004	4.106057661968	4.27913958756669	4.94676834941639	4.42832098981662	4.97128328010505	4.38254316869498	4.35730317281445	4.47903929463698	5.19101567477258	4.51717452396752	4.87542069467239	4.19396343023126	4.57922419201557	4.97745682600772	4.4301632950178	4.13138953455554	4.40500448272325	3.68956997519496	4.09424944446744	4.27464213485092	4.49922007569674	3.98638930800247	4.37762851107288	4.65286136228525	4.14578299220829	3.80277210914122	4.11846971821608	3.42609202812017	3.7378721839036	4.74309079736929	4.19999522120561	4.22356047233246	5.17108692249206	4.56081560812037	4.08535673475424	4.14925811166945	5.09539663280779
beta-Alanine	8.73762895052626	8.60644354919525	8.32615633631284	7.52476800984106	9.01616531640692	8.36699598852685	8.23801859457752	8.45744501517041	7.54648281024153	7.49049621624125	7.57102010149771	8.47075036787032	7.79694219049349	7.98661973951458	8.86462470993348	8.16433095758	6.36199068188692	8.1433617531603	8.18401491611402	8.05515415080071	7.99198222519495	9.0520007696276	8.61386074960231	8.53403873954052	8.26381082363064	8.28758287074295	8.8513142936882	7.65192178919835	8.45533645644759	6.33249398696125	8.15615790439684	6.87295403143218	8.94626874189967	7.38957029299728	7.23109617941487	7.38183441351565	6.88544057124219	5.14717743315624	7.37151637892397	8.11574888209346	7.42358116341737	6.68122097382005	8.4050129079568	7.39201877453886	5.68616892947336	6.47545440656518	5.9179982955133	6.59367558830159	8.02556665692214	6.54467383515583	5.83426678220489	6.92831181989794	4.78083988260998	6.51759040623397	6.16883301790009	6.38308742287311
Dimethylglycine	11.8882110120417	12.2225909046163	10.9506167659435	10.9527700773877	12.1312518526172	11.7197951386257	11.5174495222795	11.775796729037	11.0909405018055	11.255040206774	11.3808939723132	12.2928726126405	12.208845830141	11.4433763322332	12.1131573917029	11.5365961942939	11.9613494915052	10.906699544824	11.7728815406455	12.0382053940559	11.2444194633905	12.3228145085553	11.9227399411089	11.5966841030224	10.9683991812648	11.4800261929689	11.969295466131	11.2605595798106	11.6674676951984	11.6433212680253	11.4126803096743	9.36252806991663	8.56580214734442	8.76386708839334	9.15576748895429	8.76485455386609	7.06660117857465	5.66157235921579	9.3874028327014	9.34052039716935	9.86648608410203	4.74832782839114	8.90852416750053	7.20230005492185	7.70500313476048	6.60398710710162	6.90043059762716	8.43982257516934	7.21501989466866	6.6561647864111	5.71403668730948	8.63500414610865	7.12109399683859	8.75962027718563	8.23806130088301	8.61578205674393
gamma-Aminobutyric acid	9.01403058024436	8.94170706117236	8.35341924571737	7.63348410331688	9.02896647039955	8.71573037425225	8.90086550123941	8.84666990592807	7.8167017478959	7.65020611795544	8.24634973276301	8.48648373227343	8.79318454863285	8.3986681564551	9.39519219165977	8.19989393655346	7.29774533739836	8.52314494937399	8.82204268591223	8.89878996366514	7.76769385482578	9.62680022822637	9.00358893254692	8.4814738101945	8.95733650379474	8.89284220665171	8.97913239886468	8.04976165451192	8.78355608771697	6.88778833576138	8.1620334096222	7.00241010363796	8.00365240850746	7.52373767552922	7.51034957125428	7.42869850744945	6.98046690755998	6.75269656492247	7.33767712088251	7.69077803664409	7.4792700229861	6.74143388474945	8.50444795019667	8.01815934059638	5.85717407185152	7.52328085965344	6.40953356665975	7.21387794031935	8.1295915596924	7.04282525126336	6.68082683546775	7.13019911447358	6.42499287531711	6.72554188571281	7.2145027820522	6.2375737923397
Glycine	10.3089765363912	9.99868539191792	9.49583939280852	9.09697768059389	10.1859795931179	9.84666017122392	9.70855902685208	10.2121765116487	9.59971598669947	9.17708691610651	9.9439987249504	9.50739411452594	10.347679523882	9.80511388173371	10.4033902509117	9.66249061218063	9.10441117413688	9.79862188476351	9.86299786667554	10.4580527986678	9.39040234553861	10.6173194988841	10.1395185019901	10.2908230684986	9.7698294488904	10.0426029682414	10.4825115043206	9.6065302970664	10.2313608918034	9.25626664784509	9.58796834578506	10.3708166477555	9.92277806530612	9.50814886028782	9.81617787510911	9.46895838636753	9.14786627309615	9.05489004697283	8.82438065661557	8.8491567903636	8.4340005629522	9.27820079911118	9.43512482652315	9.72555202702025	8.97528165206828	9.72756692567077	9.68375978489776	8.93520175663508	9.18413901901578	10.3297941662265	9.09721467475454	9.33447565378053	9.31741529713	8.30788630831065	9.13519953118699	8.73443230835927
Ornithine	4.30254061915087	3.72886799051019	3.98666231703502	3.65102631141397	4.21510250659939	4.15781543570389	3.72045773985647	4.05310997032491	4.07356561248931	4.86157512506616	4.89185459255502	5.0852997516381	4.19136587993575	3.51995017408854	4.21202596827283	3.78062959324801	3.75199343699513	3.40159740827435	3.73422059805889	3.93021607823665	5.48940406447028	4.59508521271053	4.09083191906671	4.07904375462412	3.56735617119806	4.07367768129654	4.41118552078579	4.3245997930761	3.84823060830759	3.91371071528927	4.26374534676424	5.05380254691269	3.76781376265366	3.39381732922907	3.40754224870123	3.34730150022931	4.04423205994641	3.20970214065195	4.34708949165306	3.29838348334017	3.71308518690689	3.27120806077568	4.49819668271413	3.76927847249275	2.63207751307157	4.26377344245632	3.37707354193276	4.95228790412133	3.32959533499326	3.46151469493705	3.88482842750139	3.47146272813415	3.34561745559221	3.0889151055322	3.39604640051495	4.18770916054793
Proline	8.75878035418143	9.16043971714104	8.26875497727107	8.9995890769251	9.35685384452199	9.23593335717287	8.46476292530155	8.68599787663703	8.87185089498944	9.15598772151929	11.532873750684	10.4070904127834	9.26777425067338	9.1288881653159	9.83839172299229	9.12695561218465	8.89945181617952	8.45561560864061	9.06273498595858	9.1600815062084	9.9041012758643	9.64572716494392	9.20566605831102	10.3143963490988	8.4498867342902	9.57581055308022	9.12963063089155	9.53245295646295	8.96521157354458	8.94526021411447	8.83672285675854	8.35672389182449	8.24798435424279	8.8377397044423	8.47907826068609	7.96079984926789	7.24950802207646	7.44328941447732	8.39447592479945	7.99939623605445	8.2336507878398	8.02950295362903	8.3648841527727	8.18213082411633	7.11109136875016	7.72798536987757	7.9228921501504	8.19860858387083	8.0209738516882	8.33488061087208	7.79149917170826	8.15858073169649	7.53265321148917	7.24173793330263	7.31367082035832	7.85560900067263
Threonine	7.75400068453333	7.73326449156683	7.4969629255827	8.00013800698429	8.37709930136864	8.3453410269102	7.31142711278336	7.86022971199711	7.93303297240097	8.82473217169833	8.53124703562738	8.58193136134273	8.35721892815404	8.01927042107852	8.63004291598492	7.94768565873871	7.81450978708884	7.52282291753625	7.61551852837006	7.84932272572761	8.64088717780667	8.48308599704236	7.85811601149306	9.21722196577451	7.77274975176536	8.13740991754252	8.05483355394825	8.28486309931149	7.89492404731399	8.04986872847866	7.59801930272254	9.1354609054327	7.78079875196441	7.76176915979157	8.03782074751283	7.90636095945176	7.15855446983152	6.96482320621061	7.54836586929507	7.72976920473294	7.76228307786824	7.4864643246144	7.99606473096901	7.87270159294354	7.03261168915405	7.28052310480453	7.28855503492411	7.47921376679729	7.58173265579884	7.91489561103908	6.93002149198965	7.71695083118235	7.04579152965401	6.78403398333631	7.13168133796001	7.66412087502035
Sarcosine	5.85417821827762	6.78618313220662	5.36532542027899	5.73381646138919	6.78846667100956	6.30266251270236	5.96654667748679	6.32712658206224	5.37620855640315	6.44271523000188	6.22614091674624	6.91379295231339	6.33872120656129	5.75879650882238	6.63374843701026	5.63699117759105	6.29186070392495	5.12721473744753	6.00636512860597	6.38279978270232	6.83539466149436	6.71374857419652	6.36092765534833	7.37497303770085	5.57239725211547	5.87091142537948	6.34411718982848	5.59166615471949	6.150865048737	5.97607953143952	5.85906434419959	4.66800366130146	4.15593830647406	3.62496768117966	3.62644181693025	3.42841436977813	2.15414581204333	2.27752447083546	4.02163910151441	4.38751026376458	4.93223048700346	1.9837744881898	3.92672009649037	2.76667189912781	2.22475991694552	2.14374847078202	2.20628287802401	3.55468417880148	2.89582765447869	2.76476716042165	2.27021961333856	3.84491745590029	2.48119288093034	3.63602417537959	2.91872806570496	3.78433210792198
3-Aminoisobutanoic acid	3.68053884272556	3.62800701782347	2.78370562608422	2.5780498167389	3.4371932995049	3.4664440065789	2.9856920902103	3.79355724719285	2.9964876476094	1.75358594662884	2.27988118344071	3.15399241353518	3.52299542083732	3.09496672069189	3.48281950623973	3.32887967886413	2.83250180303484	3.31662794212552	3.33243293871078	3.98167745169278	1.66436324034847	3.41541557596029	3.26312322503194	2.98142279896405	3.07915678863304	2.74517225346153	3.34040498966265	2.48239684030051	3.50851310580477	2.8049187404409	3.15912605783252	2.28184639698909	3.97778532926929	2.20692590970942	2.90830309761129	2.58201683281873	1.54355810245459	2.58144231191027	1.27281213032638	1.68692078588657	1.36067066759365	1.841756003191	2.21392588243302	3.09661314070068	1.12061007172296	2.32423847000841	1.94405342880519	1.75274349187866	2.62764514689255	3.25558008336789	2.10056942775293	1.55544967850641	2.82073757935923	0.970259158584164	2.59662002621132	1.40742377998768
Citrulline	2.9417568317511	3.22468777669267	3.38541082051518	4.18657143715359	4.49647723717464	3.51046168898931	3.14645849375764	3.09281454454401	3.22961608643703	5.35738703129799	3.9004150844252	4.4777497075762	3.25207366210018	3.71134410911816	4.42329414136885	3.751012934215	3.35983645705456	3.06071627453352	2.92369374121555	2.77475710848832	5.52906346150913	3.45148256229214	3.25146666959469	6.30495085958093	3.03998446697321	3.54712972071409	4.03001854985702	3.76382852691651	3.27309848387759	3.79433090151608	3.27632574280376	3.39313494750802	3.3753930334566	2.8155662996413	3.38723963599094	2.88251214226142	2.70975585395897	2.8291236871331	3.4264793827491	2.47226414799532	3.14884035355763	2.11332893718587	3.36242613906151	3.454968244157	1.81871696268473	3.54028627023819	2.5629348406466	4.02198975443613	3.54282824421944	2.59040971544717	2.9558799785554	2.34481867206956	2.68514446223449	2.75482341910031	1.72502318720893	2.6425498177246
Creatine	10.9817410162471	11.149294883041	11.3814747307074	10.0728586691442	11.2652392847159	10.5591960927014	10.9632199127512	10.9001729744081	10.7067997472186	9.68510468206586	8.34190440174816	10.1846639262287	10.3181719450798	10.2392136171438	10.4627282108705	10.7036250582303	10.1233855691057	10.6020491572677	10.7549850282409	10.8755285743497	10.7985624734752	10.1475442148853	11.0158249053084	10.8475952923697	10.2236635604066	8.21262037985412	11.4617662712785	10.1007294045354	11.0445502255144	9.76148815791672	10.617451476849	9.62740384673941	11.9895899055153	10.3136699477749	8.13501676031556	10.2576710881148	8.92233709779894	10.3425214329868	10.4930507885946	10.8697519103461	9.29900030296554	8.66645731682017	10.9228439822249	9.14472034582768	9.11017658819337	8.51299960761707	7.82522072334365	8.24741962195911	11.1183260217403	11.117862010882	6.27286791195784	10.1299991240983	10.8325216955176	10.0826225454205	10.6156572452572	8.50153659253954
cis-4-Hydroxyproline	3.89116339258513	4.49897239775995	3.12791662057661	4.20210989071276	4.25274109040108	4.35494983988819	3.77689107278865	3.72094826890399	4.16336151850443	3.94654108868872	4.46463254794959	5.56868451063177	3.74280812098279	4.08633958050938	4.87956866924127	4.88842142698686	3.88722376575492	3.53189683518313	3.90161001290314	4.25868519883457	4.13994412132334	4.44465708549595	4.23285857520533	5.43063247730889	3.32837560641629	4.00876523664205	4.52673613107558	3.99878875818532	3.84655915750627	3.71579497941448	3.92596476623903	2.07869261504978	2.86626216303315	2.42225702126372	2.65642304366671	2.19822353534094	0.391555929414789	0.338496932915316	2.16586815751205	1.70302797311912	2.7895237905115	0.874750820381509	2.2747839749711	1.9789585794242	0.3424715192995	0.71456721019851	1.63122003553656	0.981123835157437	1.41670431389061	2.51112574012803	0.770462177415513	0.323889499929275	0.33416395640653	0.511145007600076	0.753046525365106	1.71552456196594
Alanine	4.73992972248436	4.90463284144248	4.5264741621641	5.18759193942394	5.20734796869376	5.10831865607976	4.51940342815981	4.70753705627796	5.1874099184709	5.61198135306523	5.92711645411768	5.87255115498313	5.30997697489866	4.99086710252519	5.39632297268581	5.12269135535751	5.27045829179787	4.41128891219808	4.8824100891746	4.79757404746305	6.10521402356428	5.10935700035956	4.95591147160639	6.47756504298902	4.63246608612351	4.70730043207668	5.24401019439643	5.20668563034207	4.79785699111391	5.47003873056931	4.9284760643155	6.94193737517333	6.31439242819086	5.74269203605772	5.56232345229333	5.51728514756349	5.25405263614401	5.70099573062081	5.52768928484305	5.63083642226399	4.92485194626166	5.75352178380451	5.94248114124313	5.66887191345083	5.30145174189447	5.1953682964157	5.05338284789944	4.99057523452193	5.9200309208808	6.28011006717756	5.7306545958665	6.16378511922773	5.19137681097404	5.14421014740893	5.52721210407603	5.5064535073311
Glutamine	7.01819045107374	7.13330673127926	6.59014617213505	7.02155690434409	7.41263541013692	7.45596001034906	6.55791191539346	6.70079505702432	6.83922987657507	7.42242194841558	6.97098754086052	7.98934909759986	7.08432617708337	7.16087869771191	7.53437692461272	7.24947903538365	7.0587540370165	6.59421060940697	6.43655002249563	6.80100039216319	7.37694169658838	7.57252434968541	7.20785630511202	7.9842283155309	6.97509153161261	6.99618420451571	7.51261001926836	7.14748813440805	7.15002386762933	7.38393020280009	7.0377315019076	7.4665416377181	6.26990572785774	6.49690227490896	6.07453157587668	6.24004014499426	6.1441767960028	5.74819965222476	6.07271808126161	6.4882283690805	6.46008887516346	6.03239868613053	6.62791485934346	6.45264619340282	5.4836032902376	5.82830467327337	5.73315456533724	6.32508769557198	6.42281038721924	6.02132423122185	5.79973579605369	5.87998268781212	5.55915473776981	5.81991805179092	5.73003405566905	5.89733817819144
3-Methylhistidine	7.23867055111948	6.98107029485931	5.95980348157443	6.78135162918734	7.14744818158548	7.71306515427528	7.10100039258859	6.6267556723358	7.15048760735009	6.03373173559667	6.06231406626669	7.78414674836353	7.57074409941653	6.22126844423868	6.50716090118588	7.39197126792284	6.82920753736065	6.69855649675925	6.35314309906456	7.00263796492406	6.6442108794615	6.92737263108662	6.69677314955432	6.45725725629684	6.40528721915108	6.30712548122941	7.5658272436498	7.20555117203775	7.52739959763149	6.88725730263159	7.44239708314015	6.35542327630167	6.55441580372992	6.211291044777	5.94466125664011	6.48390165914975	6.21888931953892	5.41753695245027	6.20935628888269	6.89509347114792	5.77478917912701	5.19494698665376	7.17139733187342	4.48198249692144	5.88892601639126	6.16812449247578	5.77164263855993	4.92924023126157	6.96416739892177	5.11381252548886	4.99852208425215	7.25007401291227	5.31941118242547	6.86459866680807	5.38186849223967	6.35004902682747
Cystathionine	7.62793830355494	8.10454806687249	7.09987739858391	7.40033856152745	8.57533963249175	8.09195473779094	7.74872430992964	8.16148505010738	7.2094496777319	7.40734745193283	8.49601465127143	9.50879693460036	7.81695635674894	8.08789433410406	8.8755370560079	8.18908581560778	7.82649821378049	8.17289724911346	7.09839599677714	8.08196366512335	8.04510228519027	8.35541552733463	7.33861791784353	8.56485311853143	7.07496007714059	7.16188338462348	8.40739367167875	8.14146118938624	7.57758335864091	7.83399313643088	7.87416692416108	6.94993007899321	7.26297337342987	6.37506978959627	8.70707484329287	7.54992402284713	4.8437080694539	5.23419558080203	6.21186492685202	6.00177852278542	5.80479097659588	5.33281963833427	7.78135147467208	6.32787433913488	3.74192218847751	5.4445676504175	4.69101334966299	6.11617919245764	8.37230132536502	5.75488340887441	5.48014877409627	6.26752498126434	5.79861921003856	5.25182748275954	4.50463804141583	6.81833545506318
Kynurenine	2.27403405604569	2.64918413389632	2.58244946814037	3.32414689306799	3.3587616849769	3.17299452428128	3.18182011752769	2.660087545006	1.86195765099702	3.11915501701278	3.68308563129731	3.30048139494252	2.29433989510077	3.7070023174086	3.56760671253398	2.91513941788064	2.73015838286814	3.02595513638919	3.15815223859564	2.83857257591448	3.61701421885252	2.89515420645842	2.45832013173656	4.26119563369658	2.35261363797461	3.12496360572731	2.84736406303081	3.24912829644839	2.72117331602407	2.75988630546329	2.17044015241202	2.72654808001366	2.05454354723193	3.12095935041714	3.37248202916016	3.34456648088325	1.54178376739286	2.10574197405571	2.15848788426974	2.86565735055051	2.55754805367793	2.52684382762343	3.5235173615215	2.20534710964185	-7.09449178275216	1.74700050748952	-7.09449178275216	3.68844967801304	2.95048920145143	-7.09449178275216	-7.09449178275216	2.94723852891569	2.74588137668103	1.79363546487093	-7.09449178275216	2.48411212187473
Lysine	7.26960005757975	6.98101979838989	7.01149169550953	7.86855972963986	7.85202577735939	7.66210424923277	7.10652925598685	6.74573889569133	7.25302433396719	7.52402557100967	8.5681089288139	8.62073506390773	7.1429450745981	7.4112004186022	7.49841778299155	7.88155729919887	7.00557740351472	7.12861457090616	6.66824718848849	6.53115404888142	8.37921981871232	7.87696105182068	7.08386393197105	7.80535273083837	7.00872428214686	7.66897013229236	7.76616953801188	8.00256550106919	7.18352556661967	7.24437558506621	7.09435654194202	7.46473444698176	7.74462319671409	7.6490570378282	7.13979574549521	7.81223528657555	6.82315919751613	6.8967439156304	7.2671251493155	7.02679747554455	6.82770721357337	6.67152175767932	8.03577009370496	6.85025783832203	6.32913450691812	7.52040002891942	5.89513190371004	6.87012985726551	8.22812612421884	6.30253377516051	6.61190925040084	7.67843928715312	7.14872762013163	7.35174562891124	6.41277360316812	7.39444227141797
L-Acetylcarnitine	4.15842775465002	4.31304906594411	3.43762697257137	3.47370284397479	5.70841772586511	4.67347406659006	2.96483295272102	5.25295634768144	2.92239314595411	2.44998778405553	4.07996612433227	3.22330036340977	3.26576907066678	5.62731262040999	5.50794698435276	3.07641117237935	3.28168561795199	3.88049813220321	3.41636967080277	4.51112496926653	2.51711815325625	4.73025308146001	4.79169761764635	3.81666183668698	4.20624128149453	5.15149656149371	4.22478847508631	3.98204459349555	5.347616036425	3.2255857936891	4.02027635507301	6.44118901984719	4.271569652855	5.16105855235632	3.44951929318032	5.94559675788704	5.47618884646927	4.86719690279573	2.63062965546798	5.3543953999732	3.50735894165195	3.89068686500442	4.35826879755766	6.07516853218931	5.3188220254501	5.45299313400431	3.54859994135536	3.03295826571789	3.17649799137734	6.89297420331993	4.02464439268909	5.37497895588805	5.71080275228988	4.2301046804614	4.2005468031818	4.23309150597823
Propionylcarnitine	-3.31430211660121	-3.00312579106377	-2.96089279989544	-2.88006610953585	-1.69704868684564	-1.87451019297664	-3.86436115870782	-2.07493383810489	-3.41583232651612	-3.2265298948072	-2.90959426553913	-2.13383548707436	-3.31052820825193	-1.77533201150108	-1.8558862974282	-3.61191464372718	-2.91354221553458	-3.58447938647684	-3.86851286271259	-2.91648824646688	-3.27428696814981	-2.15574034378214	-2.37606145603137	-2.78162923740347	-2.80479354808424	-2.25544487920894	-2.60513603332197	-2.32974001577856	-2.11334124357576	-2.71548023206825	-2.65852103170568	0.368187577968933	-1.87742399735679	-1.418751366353	-2.12211897744726	-0.553346796482383	-1.2038778092696	-2.3363203883093	-2.68264100344539	-0.556797330372309	-1.40443055790722	-2.125850120652	-1.33038351418875	-1.05182747253823	-1.77730852642313	-2.3337088970495	-3.2068735560348	-2.88578511472404	-2.04251366917641	-0.673192923731021	-2.71007543976899	-0.0819450915557223	-1.21870983490656	-0.904216752334495	-1.38510576465351	-0.982907612412154
L-Octanoylcarnitine	-1.81313896284064	-1.98969129923409	-2.34021948912327	-2.46430542987314	-1.99653874981256	-2.54392989150996	-2.38330302351302	-1.45402065343795	-2.19077571719061	-3.04147099404238	-2.6323513790173	-3.08796126819874	-1.59016593758724	-2.36128887091896	-2.05085650077499	-2.45424858076739	-1.70725441556447	-1.52458718417756	-1.52440042313877	-1.49083505294956	-3.15529036772314	-1.83936896661261	-2.13042014239902	-2.35594688477253	-2.24957014242951	-2.33226584640839	-2.35545211859054	-2.84405928422043	-1.98620082637688	-2.09523475728131	-2.29120948703196	-2.51522184166624	-2.81135380854258	-2.7932003246603	-3.03170876139435	-2.45616644773877	-2.5871724692942	-2.34454561338486	-3.16335895216818	-3.23830340876995	-3.30468333454982	-2.95660896614076	-3.18111742984723	-1.96506347610398	-2.59369595158639	-2.38516115451081	-2.14708613419137	-2.77223870297452	-3.22791534155651	-1.61340495150176	-2.90970070362689	-2.60634312656063	-2.1520986641521	-3.16717467200375	-2.81508210781642	-3.31796872495876
Decanoylcarnitine	-2.57882722374753	-3.01833286851895	-3.49403608649367	-3.9028064411304	-3.10585637173647	-4.30243537222046	-3.47490488793291	-2.1869947279621	-3.48178045333111	-4.98458445164092	-4.59607391578628	-5.28600724377073	-2.38086574946232	-3.89146332419429	-3.08760027556625	-3.67655486207774	-2.68089842575314	-2.43377582277307	-2.18793924354929	-2.29475335649297	-5.16811583244305	-2.61992014872551	-3.19470158759342	-3.53130900528782	-3.35886936808108	-3.73440837176832	-3.63506255715425	-4.88259811604935	-3.1037641221336	-3.36225984729213	-3.56979447352332	-4.74884745684175	-4.61390542282918	-4.44093156883269	-5.27317190590215	-3.95289695490888	-4.71056516974276	-3.15632766915343	-5.49834804763476	-5.9571966056517	-7.09449178275216	-4.35205245469607	-5.79680942503272	-3.04956989346687	-4.57361075311418	-3.68990087827922	-3.17848780087335	-4.37120216085255	-5.64477464890825	-2.55691342414184	-4.19166191520751	-4.69815027836879	-2.84349274036376	-7.09449178275216	-4.49137448958766	-5.46427764395868
Serine	5.87380864578224	6.03800892245277	5.48308312318961	6.03679064179962	6.13331055477136	6.07699137012921	5.24840212120122	5.89550890068391	5.69045539910782	5.54888057657096	6.21554600845964	6.53834666083055	6.19703930530213	5.64987105960381	6.08661668142993	5.83702369733527	6.28878411569043	5.51535687019769	5.76191074460437	5.68166453725018	6.00899304172425	6.09821520026719	5.87655634848596	6.25875139127845	5.62365555189828	5.66888161010994	5.94269911202773	5.91345927612619	5.85358195780302	6.13164560065697	5.92816367508419	6.21565364650746	5.84272215366913	5.30270295983529	5.58158630292669	5.63896215808634	4.79809849101326	4.86649797883573	5.56573676712003	5.06636204924943	5.04599096951095	5.18306395417004	5.53358316221412	5.72356104274754	4.42080692859393	4.82751063786695	4.86282629741992	5.25533985024897	5.70199649687631	5.26744108928395	5.41922322571414	5.59090771263613	5.20744054820992	4.90662861239874	4.77901111241086	5.43288892667832
Hexanoylcarnitine	-0.145227062300175	-0.30358269762263	-0.968578384759355	-0.966540198613409	0.0216971366101543	-0.73339584598966	-1.02859760860186	0.41927872687481	-0.79415716365916	-1.60167580208706	-0.816245144454304	-1.23155967056658	-0.0718359642714885	-0.0308409464109173	0.192101865929667	-0.555107944105401	-0.0158484269980194	0.455335850970037	-0.255977456834452	-0.0323815945020284	-1.94446450557091	0.0177455001611828	0.0883712645693571	-0.354105294688045	-0.282178605356732	-0.144667593239559	-0.289467598556081	-1.05276055936467	-0.210029941345821	-0.305871101342927	-0.85784002308786	0.252988739920715	-0.862234137403374	-0.800663884361826	-1.24348376423835	-0.440600803467362	-0.414614879377263	-0.318793561907638	-2.04330743426374	-1.64997138750592	-2.37155058318942	-1.0939180888424	-1.22442247917565	0.54084438649532	-0.387813984322239	-0.0117058633414471	-0.799977319341603	-1.25556611713752	-1.33843960844128	1.17148702252085	-1.08543156627082	-0.495106345023715	-0.101335737457581	-1.9538499706561	-1.33710830672281	-2.2437976937564
Cystine	3.24510471703699	3.27075974930487	3.05710482972927	2.11763449045806	3.89883556053083	3.18625356607319	2.5482821895263	3.16645413530146	1.88417710400641	2.74611080517392	2.8840663482543	3.16040062656915	2.67706239884709	2.14464164178486	3.76864796005273	2.4076414162847	2.45902694242509	2.55188185653823	2.06416621369253	2.38774465350525	3.54577832831693	3.49412165763675	2.93377283671309	4.08350826789801	2.92719153811175	2.78475288905889	3.29642660885971	2.43063520358903	2.56914430205564	1.83900397181468	2.83406366389219	2.64735829973567	3.14420010506389	2.44254856815549	2.57529352985165	2.57641787749736	2.00121750509993	2.78499565836925	2.18739993963234	1.51585433179884	1.71051063288525	1.74149526621496	2.96527232366182	2.51694204764799	0.926563924461612	2.64472593904666	1.50289924331372	2.83243617148433	3.6556629191611	3.2887329015089	2.38040462885989	2.07940217987896	2.72530200824493	1.64714592722887	1.41401505465293	1.86959789834749
Glutamic acid	8.31397915964565	8.2363252948566	7.86083518860848	8.07545992301749	8.38836169987965	8.75496811991888	7.60259470691571	7.83641339135811	8.1014266077481	8.3149552450063	9.4095846902699	9.03327158658083	8.33622712931519	7.9611550758193	8.54681041596487	7.96834421618409	7.89738793639439	7.70708179954988	7.58351394380334	8.04700753009209	9.21443177373441	8.58471364473989	8.4924265572319	8.67684056350798	8.28292671498405	8.05439782746734	8.37026280959015	8.26904115567772	8.21305969251658	7.86329844300806	8.37178763991412	8.22886749636779	8.13726592815584	7.92383688383239	7.75830180187454	7.66521955504071	7.4670003617845	7.53484884918216	8.18321812699282	7.58031669902733	7.32610224868273	7.92903345301127	8.11919268894641	7.86540894076369	6.64820205040193	7.37920764580225	7.19384832237309	7.53988633133757	8.08214383296901	7.6947006521805	7.53597857247257	7.86617140212262	7.65681368718965	7.13490726027797	8.00429447336717	7.64357164841556
3-Hydroxykynurenine	1.51173282056066	0.925356393414644	0.934245612098711	0.208872794204261	1.2562968266149	0.760136675732528	0.961199047788509	1.2401965587576	-0.186302357604353	0.0950867734688643	0.278564634054972	0.0219175998530258	0.75298470385387	0.301279903528185	1.04854953019821	-0.227954528819981	0.777215089419359	0.628374464615477	0.625180958410151	0.989599413823573	0.393289153793765	1.3225040123035	0.857418008122265	0.784160005714624	0.85117567576354	0.59108863128557	0.807643604592934	-0.458335948450728	0.905910906304336	0.233132470632821	0.876256273040108	0.608334964673157	1.1314896875985	1.05466494275605	1.13330199752546	1.29465604804479	0.251079088252945	2.13563263596018	-0.167226398075379	-0.346619987438006	-0.385476592322319	1.03187708548932	0.434579887859951	1.20686211495393	0.598894703198989	1.55222289962424	1.27255380315156	1.84901933521298	1.67820710576473	2.4252608977237	0.82698211605573	0.858417399688076	2.14797781755971	-0.406911986216508	1.20417595742004	0.327551604757957
Isoleucine/leucine	7.72578842039822	7.4636780443365	6.71302325348087	6.78336359424844	7.7333031626703	7.48509984156905	6.63797955480338	7.18294747368738	7.07809511196085	7.12063804710334	8.01434707271499	7.7890405363255	7.6208685503437	7.04266213920986	7.91936724564398	7.30265260371072	7.09716239727609	6.93272046598536	6.95376063888799	7.36604115742048	7.89848976521956	7.92682841178327	7.52670510586257	8.24949562777141	7.20026477879662	7.06542450844694	7.48874065215834	7.00935855426259	7.37644783235957	7.12013660577815	7.27094846027112	6.50618213993546	6.79470856622396	6.63711161081573	6.71915366903034	6.59383091957914	6.51091998541208	6.39950638522652	6.09279546060985	6.3109763173395	6.42932949220136	6.28753897349564	6.72295615353183	6.3781537655488	5.73690880329777	6.31406341763156	6.32424618948511	6.69623611863689	6.61613021460619	6.99734829618072	6.59018346275808	6.77704765159858	6.66855906917494	5.93728254121115	6.71207050074651	6.48232639976172
Pyroglutamic acid	5.28209084932342	5.13669965491559	4.94711621279427	4.88102237868275	5.25274774918525	5.12453953576345	5.04808882273922	5.00914473071729	4.98450959131706	5.09098914810505	4.77453805712611	5.3798399047961	5.18460188355071	4.98123576552865	5.28961849998213	5.0803368363665	4.96852909456978	5.00580322914429	4.87346921601467	4.82173430045139	5.10158781717231	5.35720043289786	5.23502769361596	5.50359558275001	5.15090453509644	4.98922639454163	5.34493038196291	4.99089911119499	5.07678915583595	4.98036633088159	5.14455601814336	5.56902429918362	5.43469695549309	4.83130848488061	4.97600255590813	4.94340201811738	5.35537098597722	4.89356817714421	4.59975106362038	4.73281561659369	4.71939372258731	4.90110988796561	5.25523888826152	5.13285253809745	4.3163229881095	5.27008122976571	4.47159392725983	5.33615651676431	5.6505281985342	4.86330569801217	5.21171692556494	4.79664960313214	4.83675470028247	4.59801900385657	4.54100524025335	5.01772733357097
Phenylalanine	4.18156216518197	4.15805688060438	3.89308902610416	4.10010749864652	4.65252585894161	4.44035337843217	3.78345116259221	3.92146376311779	4.05281574255307	4.05422947052589	5.35069807150534	4.75576270930415	4.37834056686284	4.04247281101657	4.51207589163124	4.33291933689741	4.16808459395847	4.00923616727045	4.02752314868323	3.99706237519566	5.02569509099096	4.36876849503031	4.11052546925827	4.7447620538019	4.16375613684289	4.06851400150598	4.43483565817906	4.30050300693832	4.09880191803339	4.29109065375894	4.08437645656779	3.77627714018675	4.35571478071102	4.04867524280055	4.00248959099823	3.97458736430144	3.59154689295726	3.99194541077978	3.81818888387732	3.92695830159853	3.59929245816161	3.69991567081464	4.25391227205895	3.84747291248714	3.10413513188011	3.75109063297793	3.40261689886869	3.68594963006941	4.36750145966203	4.38887496693278	3.65604166739262	4.25409375945892	3.97566645823771	3.61717420000374	3.66007671734701	3.82352849780168
Tryptophan	2.19195330029057	2.58339913576356	2.8405464071929	3.22746841762069	3.0629266169131	2.8179315213987	2.77141235522097	1.27661245060221	1.47102580395518	2.01242336299503	2.7780308339305	2.56351508620364	1.48622255797173	3.14709959136532	3.1919434975776	2.97697913997869	1.83347354912026	2.77122413753013	2.84656645131938	1.48355533475398	2.41315175811075	2.33783076305524	2.56084471087968	3.16302861225895	2.79790612113639	2.96955709820577	2.97683784174891	2.89294160861342	2.73106450606827	1.96159537834311	1.38625456622274	2.33272018517901	2.23004575567333	2.83192248803085	2.51036317286193	3.02394404615059	2.34573147457135	1.44552296825376	1.87390692119306	2.21593317361625	2.74350144235068	1.51141938594697	2.40568570255393	2.97745761920096	2.17102896989145	2.75225761967273	1.48601321076247	1.94585415644338	2.41696933056685	2.15722839234719	1.3052963170672	1.893348209954	1.93408307823706	3.02572890621294	1.25404240176604	1.37040953203408
Carnitine	5.26791119391688	5.8772827802714	5.49586811879717	6.12935184963208	6.65360603081376	7.08169577109297	5.0046181907029	6.20191550311848	5.04645880074942	5.75904665269597	6.39034152268987	7.10444911642745	5.33142074371632	7.00545595651802	7.11086151167147	5.4009054426886	5.58379908541435	5.35364344846604	4.72380677309068	5.52102287786428	6.16923520045885	7.21573639758064	6.64685383794992	6.30067900195751	5.95798527543603	7.16931630266585	6.61457444128917	6.62973501880858	6.74417464594249	5.715277474044	6.29848290220414	8.14024991861848	5.77489210395962	7.09452354238877	6.64535368539312	7.36527271305418	7.08160560921324	5.29069345591191	5.54233303702892	7.96047571548461	6.77944168844799	6.61269642780114	7.40763456417363	6.95843427930857	6.29710574317223	6.30187794844072	5.43658952954769	5.82418565592969	7.14652827100929	6.93932448032196	6.44574455292689	7.39206922659569	5.54951504957967	6.89681481450001	6.13179277936527	6.80945083876079
Histidine	0.742159027543778	0.703565857456999	0.411671593209312	0.919535445720559	1.28248022161822	1.48623586751491	0.220796853581496	0.422790780888928	0.875376485825037	1.28960794334783	0.666218322539213	1.38159358064915	0.622071295406885	-0.103371757676925	1.26323746222202	0.726439511395369	0.912436982888299	-0.171440033354092	-0.0155554624678447	0.186156276204273	1.51197302174022	1.20929122920088	0.968649580507542	2.27045122299661	1.18256084843329	0.718087442583261	1.02053594574764	0.833117443614023	1.02314114601472	0.806268998708584	1.25746778275592	1.27742635999568	0.702646888642869	0.232021151368211	-0.662725751689176	0.0730755281450123	0.454892503842436	0.404344173954673	0.183772490535767	-0.314607957232953	0.454663707955828	-0.0961325979414596	0.083510180110366	0.411422975769704	0.0462513940074367	0.625660645815245	-0.288701986475404	0.175368061161	0.614557507285039	0.679260375580091	0.3071971355775	0.384841967622102	-0.154457009625326	0.169448835304412	0.451330933852707	0.726480442036803
Isothreonine	0.453396096009751	0.620717095796171	0.923758059392258	1.80409457830322	1.47626473237732	1.53461983287438	1.16963438680921	0.821437796608612	1.67317261143432	1.10946736838113	1.11699577486035	2.83280801505902	1.49417447336533	1.20801553595452	1.55917722505657	1.27312538478239	2.03264009588986	1.36983026923146	0.860830988085067	0.651534687791079	1.84179239634304	2.31977227496061	0.999723877004416	2.2046379788666	1.35894012777339	1.12283318505353	1.5206677365422	1.75358171182482	1.16791742699001	2.37510480564974	1.63639750117153	0.854636035468887	1.05374013255162	0.981936181238491	0.73072313830224	1.18249624991509	0.484670548235171	-0.68551459138787	1.11806284937818	1.22807869107875	0.994027403413163	0.580609861154264	1.61253157666897	0.794462254327871	0.236346618457361	0.942084992215381	0.747488171667503	0.492500957287696	2.40516029557995	-0.0243513185178181	0.738963231502165	2.57354232249866	0.352374579540658	1.71245112522771	0.856364002803272	1.67559666510306
Trimethylglycine	7.16076637314543	7.73894775932091	5.98435388371477	5.70481834152569	6.91251200992833	7.55522429498545	6.946549635657	6.90864769509024	6.26952711450068	5.85183723313464	5.57337168179548	7.83564746572194	6.71919270469362	5.79515976692353	6.78664751655369	6.20641881243548	7.6553613396363	6.01633766438607	6.62377536745454	7.15947357620898	5.99278854514046	7.40148034303409	7.40751886520661	7.2607513937302	6.77697518092033	6.31994681558286	6.99982881463475	5.91364681397599	7.13355160492234	6.94626326170152	7.18644360413799	4.21542460556576	5.32748423876651	5.13856512507536	5.81901531184047	4.66914903237252	4.65186964589811	5.22899458221384	4.5348043942565	5.33922651531614	5.28949827016269	5.12284982397702	5.20569066253156	4.34378765424653	4.63867258889639	5.29493931426061	4.90948689003546	4.57255385538187	5.99903580687849	5.68336171288988	5.21839642134243	5.17881946478387	5.14730999979609	5.14924135697794	6.16517774337909	4.05895448309804
Aminoadipic acid	5.25609603936522	5.56007338956823	5.57833080547896	5.9140073266069	6.27084154099888	4.89267998457382	4.52590258502366	5.93445829638942	5.7875763941752	7.47185786628254	5.43456210065743	5.64908936105246	6.84263316768053	4.88979632120678	5.72438584669427	5.25873242958773	7.11345000916954	4.75897229397081	6.10135974421435	5.09107476124764	6.94581086981112	5.64247947543135	6.20294552988887	6.71355347111228	4.90007306518801	5.31047405452603	5.59051853481102	5.12640258642909	4.84317051229392	6.93585873255368	5.59416254775286	6.34042814491136	5.40372261819393	5.65294177518366	5.04106941344476	4.54339930771623	3.99935289951804	2.28744127429549	5.72867001626869	6.19228576759731	5.36795045934559	4.75274409921936	5.989522012834	3.76656726254041	3.40570097615981	3.29085392682009	2.74732496507566	5.21586090618645	4.8157372283642	3.72441034306029	3.23105002169018	5.50187805426249	3.12050412493735	4.87829896974532	4.57247050745951	5.65475609072013
Aspartic acid	5.34474810414781	5.4447594079444	5.47735444919422	6.10988124376982	5.8461092827448	6.0944340129616	5.51815815502666	5.13885147989826	5.84865235606506	5.15433322614304	5.65755575694178	6.34180134447315	5.22577131458091	5.20681233496607	5.71186801476112	5.96319191853623	4.97990525320867	5.70810625877505	5.20617239033731	4.97336793583926	5.95553937622418	5.45515916605389	5.68710107832083	6.5716018245887	5.9710590111106	5.44671420083953	6.0008136763306	6.11888476868731	5.67065149673455	5.04603623695462	6.29984032684976	5.54452927593335	5.77308620481993	5.6480553852455	5.0993573007944	5.37565782038459	5.13260504373958	4.67108273373257	5.93954269051048	6.34618387614594	5.49717062909134	4.53414858526611	6.50317845996578	4.78589670814317	4.5404431086958	5.5121797518849	5.30661034417496	4.93144490095315	5.68757648034064	4.70762977467701	4.48716823844821	5.74272268098502	4.66652624039759	6.23367930961149	5.20139184408417	5.85265116626676
Methionine	4.52939104801152	4.2138663764797	3.62995829466735	4.4860989603037	5.1833320689042	5.43758864992915	3.74113523576489	4.46074718461066	4.10704106889229	5.02146496926566	4.86828566577478	5.44765557240515	4.94821943193256	4.49803907910325	5.32336387594029	3.88583841532545	5.19151906489162	3.39528116242561	3.73481101218777	4.11419080559837	5.42895166347935	5.05523952321413	4.58033278382257	5.83352067592405	4.76729049382504	4.199376171178	4.86427476066974	4.33475119950499	4.67431188967253	5.03930773466548	4.93390222790262	4.6732429084905	3.56931876429571	3.69561308119471	3.14946884788296	3.80367148075069	3.19372068340562	3.41100895893901	3.88525372149572	3.77831996277662	3.59291635282568	3.20435203028194	3.85886956269974	3.51993796640182	4.18796866140041	2.93895022923281	2.96429543038104	3.12718197134611	3.90902046133503	3.46653279765231	3.23699721265007	4.12472058641246	4.14032504197511	3.52074313771957	2.84999749326685	4.3351016700444
Tyrosine	4.60585127888983	4.44911335134782	4.35067978216736	4.54449691995107	5.14206483299678	5.00334682216126	4.34040627971589	4.32563539134065	4.47032669127312	5.11494424308646	5.08510314585833	5.5825045636813	4.36515925888879	4.51594841138694	4.78904240005284	5.03974576733376	4.43270100142013	4.3369871162429	4.26936672058219	4.39798242351258	5.47359761136697	4.77699443699651	4.50181977148325	5.62067623866247	4.51607719211098	4.45942554998088	4.9123475282777	4.74804159069345	4.77099606135626	4.84941519393113	4.98058138671352	5.1461897179647	5.53557380579485	4.90819507209916	4.88776628229092	4.9102981163358	4.43365488998734	4.75362322014524	4.71207539129115	4.70708007017952	4.75129278513883	4.83326767342555	5.59732693912969	4.80309868669552	3.90465685536785	4.51073766778459	4.28990501814765	4.74090750931208	5.52219365348002	5.12531334380502	5.13121736210998	4.81370830965209	4.65535686077709	4.37877850679459	4.45817110793483	4.83989222823143
Valine	4.42810912698457	4.31540034443835	3.95374243639102	4.22482604846789	4.75741397355804	4.31827785140303	3.69918819647167	4.36590669651754	4.15587207451951	4.2442469397208	5.46252215530964	4.49883164109209	4.50335858148655	4.22432835338052	4.80399865924753	4.11591819583458	3.98860132727126	4.08304202927793	4.06122968919246	4.37659475572676	5.09333022031591	4.58266307924965	4.36179631618084	5.19993240623064	4.08823203883302	4.3132219048923	4.35782461894473	4.21354898003394	4.17410726247948	4.10070214021101	4.16260401601043	3.68337342944477	4.01682814236217	4.02561744830748	4.26836341740338	3.7270580528939	3.77470418766445	3.86903047521233	3.62100167376815	3.68221301636893	3.45219167589493	3.50347011929782	4.0848169866235	3.57525196115176	2.99299268074016	3.5668476912584	3.45137858158282	4.54506742314155	4.10395379735969	4.02399199902019	3.88527681120732	4.07942162497187	4.09949508480286	3.39477231849452	3.99707278984119	3.82833475122437
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	PubChem ID
Arginine	28782
1-Methylhistidine	7020397
5-Hydroxylysine	4433
Asparagine	6267
beta-Alanine	239
Dimethylglycine	673
gamma-Aminobutyric acid	223130
Glycine	5257127
Ornithine	6262
Proline	145742
Threonine	6288
Sarcosine	1088
3-Aminoisobutanoic acid	64956
Citrulline	6992098
Creatine	586
cis-4-Hydroxyproline	440015
Alanine	5950
Glutamine	5961
3-Methylhistidine	64969
Cystathionine	439258
Kynurenine	161166
Lysine	5962
L-Acetylcarnitine	7045767
Propionylcarnitine	107738
L-Octanoylcarnitine	18102
Decanoylcarnitine	10245190
Serine	5951
Hexanoylcarnitine	6426853
Cystine	67678
Glutamic acid	33032
3-Hydroxykynurenine	89
Isoleucine/leucine	6106
Pyroglutamic acid	7405
Phenylalanine	6140
Tryptophan	6305
Carnitine	10917
Histidine	6274
Isothreonine	12647
Trimethylglycine	247
Aminoadipic acid	469
Aspartic acid	70701347
Methionine	5255805
Tyrosine	6057
Valine	6287
METABOLITES_END
#END