#METABOLOMICS WORKBENCH efep20_20191207_063422 DATATRACK_ID:1865 STUDY_ID:ST001364 ANALYSIS_ID:AN002270 PROJECT_ID:000000
VERSION             	1
CREATED_ON             	April 20, 2020, 10:22 am
#PROJECT
PR:PROJECT_TITLE                 	Core Functional Nodes and Sex-Specific Pathways in Human Ischemic and Dilated
PR:PROJECT_TITLE                 	Cardiomyopathy
PR:PROJECT_SUMMARY               	Restricted access to human left ventricular myocardium is a significant
PR:PROJECT_SUMMARY               	limitation in the study of heart failure (HF). Here, we utilise a large human
PR:PROJECT_SUMMARY               	heart biobank of carefully procured, cryopreserved left ventricular myocardium
PR:PROJECT_SUMMARY               	to obtain direct molecular insights into ischaemic (ICM) and dilated
PR:PROJECT_SUMMARY               	cardiomyopathy (DCM), the most common causes of HF worldwide. We performed
PR:PROJECT_SUMMARY               	unbiased, deep proteomic and metabolomic analyses of 51 left ventricular (LV)
PR:PROJECT_SUMMARY               	samples from 44 cryopreserved human ICM and DCM hearts, including age-matched,
PR:PROJECT_SUMMARY               	histopathologically normal, donor controls of both genders for comparison. For
PR:PROJECT_SUMMARY               	the first time, we report perturbed thyroid hormone signalling pathways in the
PR:PROJECT_SUMMARY               	myocardium of both types of HF, and unveil the interaction of gender with HF,
PR:PROJECT_SUMMARY               	including increased nitric oxide-related arginine metabolism in male hearts, and
PR:PROJECT_SUMMARY               	many gender-specific mitochondrial and X chromosome-linked protein and
PR:PROJECT_SUMMARY               	metabolite changes. We provide all raw data, in addition to an interactive
PR:PROJECT_SUMMARY               	online application, as a publicly-available resource.
PR:INSTITUTE                     	University of Sydney
PR:LAST_NAME                     	John
PR:FIRST_NAME                    	O'Sullivan
PR:ADDRESS                       	Johns Hopkins Dr, Camperdown NSW 2006, Australia
PR:EMAIL                         	john.osullivan@sydney.edu.au
PR:PHONE                         	+447731801851
#STUDY
ST:STUDY_TITLE                   	Core Functional Nodes and Sex-Specific Pathways in Human Ischemic and Dilated
ST:STUDY_TITLE                   	Cardiomyopathy
ST:STUDY_SUMMARY                 	Restricted access to human left ventricular myocardium is a significant
ST:STUDY_SUMMARY                 	limitation in the study of heart failure (HF). Here, we utilise a large human
ST:STUDY_SUMMARY                 	heart biobank of carefully procured, cryopreserved left ventricular myocardium
ST:STUDY_SUMMARY                 	to obtain direct molecular insights into ischaemic (ICM) and dilated
ST:STUDY_SUMMARY                 	cardiomyopathy (DCM), the most common causes of HF worldwide1. We performed
ST:STUDY_SUMMARY                 	unbiased, deep proteomic and metabolomic analyses of 51 left ventricular (LV)
ST:STUDY_SUMMARY                 	samples from 44 cryopreserved human ICM and DCM hearts, including age-matched,
ST:STUDY_SUMMARY                 	histopathologically normal, donor controls of both genders for comparison. For
ST:STUDY_SUMMARY                 	the first time, we report perturbed thyroid hormone signalling pathways in the
ST:STUDY_SUMMARY                 	myocardium of both types of HF, and unveil the interaction of gender with HF,
ST:STUDY_SUMMARY                 	including increased nitric oxide-related arginine metabolism in male hearts, and
ST:STUDY_SUMMARY                 	many gender-specific mitochondrial and X chromosome-linked protein and
ST:STUDY_SUMMARY                 	metabolite changes. We provide all raw data, in addition to an interactive
ST:STUDY_SUMMARY                 	online application, as a publicly-available resource.
ST:INSTITUTE                     	University of Sydney
ST:LAST_NAME                     	John
ST:FIRST_NAME                    	O'Sullivan
ST:ADDRESS                       	Johns Hopkins Dr, Camperdown NSW 2006, Australia
ST:EMAIL                         	john.osullivan@sydney.edu.au
ST:PHONE                         	+447731801851
#SUBJECT
SU:SUBJECT_TYPE                  	Human
SU:SUBJECT_SPECIES               	Homo sapiens
SU:TAXONOMY_ID                   	9606
#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           	Donor8	83_1	Condition:Donor | Gender:F	
SUBJECT_SAMPLE_FACTORS           	ICM7	2_3	Condition:ICM | Gender:M	
SUBJECT_SAMPLE_FACTORS           	Donor5	37_4	Condition:Donor | Gender:F	
SUBJECT_SAMPLE_FACTORS           	DCM2	77_5	Condition:DCM | Gender:M	
SUBJECT_SAMPLE_FACTORS           	ICM8	94_7	Condition:ICM | Gender:M	
SUBJECT_SAMPLE_FACTORS           	Donor3	29_8	Condition:Donor | Gender:F	
SUBJECT_SAMPLE_FACTORS           	Donor15	15_9	Condition:Donor | Gender:M	
SUBJECT_SAMPLE_FACTORS           	ICM9	24_10	Condition:ICM | Gender:M	
SUBJECT_SAMPLE_FACTORS           	ICM1	79_11	Condition:ICM | Gender:F	
SUBJECT_SAMPLE_FACTORS           	ICM11	70_13	Condition:ICM | Gender:M	
SUBJECT_SAMPLE_FACTORS           	Donor9	20_14	Condition:Donor | Gender:M	
SUBJECT_SAMPLE_FACTORS           	Donor1	78_15	Condition:Donor | Gender:F	
SUBJECT_SAMPLE_FACTORS           	DCM1	4_19	Condition:DCM | Gender:F	
SUBJECT_SAMPLE_FACTORS           	DCM3	50_20	Condition:DCM | Gender:M	
SUBJECT_SAMPLE_FACTORS           	DCM7	14_22	Condition:DCM | Gender:F	
SUBJECT_SAMPLE_FACTORS           	ICM6	27_28	Condition:ICM | Gender:M	
SUBJECT_SAMPLE_FACTORS           	DCM4	84_32	Condition:DCM | Gender:M	
SUBJECT_SAMPLE_FACTORS           	Donor2	89_39	Condition:Donor | Gender:F	
SUBJECT_SAMPLE_FACTORS           	Donor10	12_40	Condition:Donor | Gender:M	
SUBJECT_SAMPLE_FACTORS           	DCM5	64_43	Condition:DCM | Gender:M	
SUBJECT_SAMPLE_FACTORS           	ICM10	90_45	Condition:ICM | Gender:M	
SUBJECT_SAMPLE_FACTORS           	ICM15	28_47	Condition:ICM | Gender:M	
SUBJECT_SAMPLE_FACTORS           	DCM6	43_48	Condition:DCM | Gender:F	
SUBJECT_SAMPLE_FACTORS           	ICM2	42_49	Condition:ICM | Gender:F	
SUBJECT_SAMPLE_FACTORS           	Donor4	53_51	Condition:Donor | Gender:F	
SUBJECT_SAMPLE_FACTORS           	Donor11	9_52	Condition:Donor | Gender:M	
SUBJECT_SAMPLE_FACTORS           	Donor12	47_54	Condition:Donor | Gender:M	
SUBJECT_SAMPLE_FACTORS           	DCM8	25_55	Condition:DCM | Gender:F	
SUBJECT_SAMPLE_FACTORS           	Donor6	67_56	Condition:Donor | Gender:F	
SUBJECT_SAMPLE_FACTORS           	DCM10	17_57	Condition:DCM | Gender:M	
SUBJECT_SAMPLE_FACTORS           	DCM11	32_58	Condition:DCM | Gender:M	
SUBJECT_SAMPLE_FACTORS           	ICM12	44_59	Condition:ICM | Gender:M	
SUBJECT_SAMPLE_FACTORS           	DCM12	23_60	Condition:DCM | Gender:M	
SUBJECT_SAMPLE_FACTORS           	Donor7	39_61	Condition:Donor | Gender:F	
SUBJECT_SAMPLE_FACTORS           	ICM3	95_64	Condition:ICM | Gender:F	
SUBJECT_SAMPLE_FACTORS           	ICM13	54_66	Condition:ICM | Gender:M	
SUBJECT_SAMPLE_FACTORS           	DCM13	73_67	Condition:DCM | Gender:M	
SUBJECT_SAMPLE_FACTORS           	ICM4	38_68	Condition:ICM | Gender:F	
SUBJECT_SAMPLE_FACTORS           	ICM5	34_69	Condition:ICM | Gender:F	
SUBJECT_SAMPLE_FACTORS           	Donor13	30_70	Condition:Donor | Gender:M	
SUBJECT_SAMPLE_FACTORS           	ICM14	7_72	Condition:ICM | Gender:M	
SUBJECT_SAMPLE_FACTORS           	DCM14	93_73	Condition:DCM | Gender:M	
SUBJECT_SAMPLE_FACTORS           	DCM9	40_74	Condition:DCM | Gender:F	
SUBJECT_SAMPLE_FACTORS           	Donor14	75_75	Condition:Donor | Gender:M	
#COLLECTION
CO:COLLECTION_SUMMARY            	Donor hearts were procured but not used for heart transplantation (reasons
CO:COLLECTION_SUMMARY            	included transportation logistics, donor-recipient mismatch in size, and immune
CO:COLLECTION_SUMMARY            	incompatibility), whilst heart failure samples comprised those patients
CO:COLLECTION_SUMMARY            	undergoing heart transplantation.
CO:SAMPLE_TYPE                   	Heart
#TREATMENT
TR:TREATMENT_SUMMARY             	LV samples from both donors and heart failure patients were collected and snap
TR:TREATMENT_SUMMARY             	frozen (-196 °C) immediately within the operating theatre. All samples were
TR:TREATMENT_SUMMARY             	stored in the Sydney Heart Bank at -170 to -180°C from the time of harvest.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	These samples are not post-mortem. Frozen heart tissues were crushed to powder
SP:SAMPLEPREP_SUMMARY            	in liquid nitrogen and weighed for metabolomic (~150 mg) analysis.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	HILIC
CH:INSTRUMENT_NAME               	Agilent 1260
CH:COLUMN_NAME                   	Waters Atlantis HILIC 100Ã… (100 x 2.1mm, 3um)
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	ABI Sciex 5500 QTrap
MS:INSTRUMENT_TYPE               	Triple quadrupole
MS:MS_TYPE                       	API
MS:ION_MODE                      	POSITIVE
MS:MS_COMMENTS                   	Interface: Turboionspray, positive ionization mode Scan Mode: Scheduled multiple
MS:MS_COMMENTS                   	reaction monitoring (MRM) sMRM Window: 30 sec Target Scan Time: 1.0 sec Source
MS:MS_COMMENTS                   	Temp: 450°C Ion Source position: Vertical: 1, Horizontal: 5
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	intensity (arbitrary unit)
MS_METABOLITE_DATA_START
Samples	78_15	89_39	29_8	53_51	37_4	67_56	39_61	83_1	20_14	12_40	9_52	47_54	30_70	75_75	15_9	79_11	42_49	95_64	38_68	34_69	27_28	2_3	94_7	24_10	90_45	70_13	44_59	54_66	7_72	28_47	4_19	77_5	50_20	84_32	64_43	43_48	14_22	25_55	40_74	17_57	32_58	23_60	73_67	93_73
Factors	Condition:Donor | Gender:F	Condition:Donor | Gender:F	Condition:Donor | Gender:F	Condition:Donor | Gender:F	Condition:Donor | Gender:F	Condition:Donor | Gender:F	Condition:Donor | Gender:F	Condition:Donor | Gender:F	Condition:Donor | Gender:M	Condition:Donor | Gender:M	Condition:Donor | Gender:M	Condition:Donor | Gender:M	Condition:Donor | Gender:M	Condition:Donor | Gender:M	Condition:Donor | Gender:M	Condition:ICM | Gender:F	Condition:ICM | Gender:F	Condition:ICM | Gender:F	Condition:ICM | Gender:F	Condition:ICM | Gender:F	Condition:ICM | Gender:M	Condition:ICM | Gender:M	Condition:ICM | Gender:M	Condition:ICM | Gender:M	Condition:ICM | Gender:M	Condition:ICM | Gender:M	Condition:ICM | Gender:M	Condition:ICM | Gender:M	Condition:ICM | Gender:M	Condition:ICM | Gender:M	Condition:DCM | Gender:F	Condition:DCM | Gender:M	Condition:DCM | Gender:M	Condition:DCM | Gender:M	Condition:DCM | Gender:M	Condition:DCM | Gender:F	Condition:DCM | Gender:F	Condition:DCM | Gender:F	Condition:DCM | Gender:F	Condition:DCM | Gender:M	Condition:DCM | Gender:M	Condition:DCM | Gender:M	Condition:DCM | Gender:M	Condition:DCM | Gender:M
Glycine	0.6641831	0.5823931	1.2106617	0.9025589	1.5920184	1.0904165	1.1692121	1.6381223	0.6308562	0.8260433	1.7375804	0.7042194	0.6814035	0.6332008	0.7727448	0.5794820	1.1678283	1.6124281	1.1343096	0.7655554	0.9525287	0.8253839	1.2861586	0.5581865	0.6274818	0.4628444	1.1154824	0.9035295	0.8830181	1.0904958	0.9473865	2.1236158	0.9221450	0.8175267	0.8128674	0.6357194	0.7937877	1.0216081	0.9692261	0.9331046	0.6881318	0.7323945	0.5345380	1.1282173
Alanine	1.7360074	1.5325778	1.3558606	0.6778450	1.4987369	1.4323758	0.8821346	1.2836593	1.2464781	1.3750416	0.9842472	0.8999998	1.1242248	0.8429006	0.5860075	0.9042016	0.4564879	1.4082533	0.7840911	0.9047781	0.7766194	0.9096230	0.9396520	1.0166192	1.3274073	1.2718492	1.1990160	1.4981781	0.9596641	0.4615636	1.4065416	1.6312005	0.8684013	1.1782572	0.3032742	0.5391739	0.6177580	0.6628346	0.6946242	0.7528290	0.9677075	1.0259390	0.4017568	0.5456400
Serine	0.9829767	1.0444886	1.7308137	1.0926756	1.4756829	1.4746297	2.5033116	1.5758280	1.3385214	0.8848087	1.6991237	0.7968586	0.9192123	0.7355677	0.7708518	0.5162596	0.9812571	1.4750102	1.3296300	0.8938499	0.6552542	0.7598502	1.4725655	1.2106947	1.0990299	0.9556347	1.7990258	1.3710048	0.9542026	0.8436883	1.1885704	0.9184323	0.5632652	1.1449915	0.5209699	0.6202222	0.6817494	0.7831688	0.9006959	0.7908329	1.4333824	1.2041231	0.5773901	1.0574945
Proline	0.7597914	0.8491804	1.6462950	0.6463434	1.2660828	1.0368600	1.5488434	1.9455101	0.2975706	0.7245077	2.0106284	0.3755476	0.5053424	0.4443746	0.6915176	1.0376806	1.0670454	2.2580843	0.4498044	0.8171973	1.1038683	0.8918080	1.6111794	0.8486903	0.7378483	0.8840724	1.5197147	1.1926380	0.8397884	1.1216207	1.1155445	2.7311858	1.0329448	0.9254012	0.8811172	1.5605294	0.5184425	1.2733069	1.1600215	1.2800334	1.0039367	0.6423728	0.4748521	0.6740115
Valine	2.1123335	1.7316887	0.6393724	0.5542947	0.7366801	1.2005641	0.3952106	0.4788397	0.7964143	0.5883920	0.3540782	0.8398212	0.4394334	0.9349184	1.0544933	1.9007148	0.6241232	1.7163274	0.8223594	2.0754078	1.3716302	0.9910592	1.3018425	1.6951284	1.3834101	2.0828436	1.9756209	1.9672531	1.4232912	1.0796074	1.6765127	1.9605937	1.0303671	1.6503612	0.9260828	0.7669943	1.0938641	1.0445790	1.5308892	0.9143743	1.4912305	1.3014527	0.6856599	0.9976423
Threonine	1.4949002	1.7555501	0.6590926	2.0716696	1.4338568	1.3959911	1.1881970	0.9798629	1.3904009	1.6021249	0.8731791	1.2200641	0.9156117	0.5758664	0.8803781	1.2022605	0.7276234	1.8626756	0.6528311	1.2333679	1.0436309	1.0576120	1.0775138	1.3481587	1.0210251	1.5961182	1.3193239	1.2711617	0.7961868	0.6404125	1.2366547	4.0161861	0.8727233	1.2301760	0.3628089	0.5585195	0.7979847	0.5941755	0.6607964	0.8690401	1.0391445	1.2550014	0.4274285	0.6613131
Cysteine	1.4171689	1.4734435	0.4551778	1.0497922	1.2607651	1.7873594	0.5158760	1.4091313	0.6174308	0.6375454	0.3195509	0.9146241	0.3606892	0.4385774	2.2195738	0.8041446	0.8081371	1.6233584	0.7402441	0.5400555	1.1880371	1.0166110	1.4403393	1.1333957	1.4225637	1.1575495	1.8072541	2.3504256	0.8123084	1.4974797	1.1474504	5.1495362	1.1869762	1.4543885	1.1801322	0.6565658	0.8575633	1.1657767	1.1814828	0.5451285	1.0520187	1.3806928	0.7102909	1.2315303
Isoleucine	1.9347372	1.8855000	0.2591790	0.2813910	0.2825000	0.9665433	0.1832941	0.2133866	0.2245106	0.2880937	0.1094119	0.3209901	0.1222943	0.3152498	0.5426614	0.7960547	0.2885958	27.5568587	0.3221111	0.6349825	0.6836622	0.5193573	0.9563821	0.9102703	1.1119867	1.2389915	1.0675647	1.2870446	0.9094947	0.4542326	0.9166369	1.8187265	0.4452643	0.9842242	0.4575916	0.3047193	0.4538740	0.5436721	14.3537449	0.4807911	0.9398374	0.6420502	0.2819753	0.3427764
Leucine	3.4956055	3.8313687	0.6042936	0.5315849	0.7971574	2.3686344	0.4801190	0.5805934	0.6388995	0.6258188	0.3916192	0.8041608	0.4167535	1.0806130	0.9512575	1.2971912	0.6327917	7.0530587	0.7137978	1.6132367	1.1755929	1.0071634	1.6158235	1.4044528	1.8465434	2.7358655	2.0502208	2.1734096	1.3793860	0.9310218	1.7042178	2.8023550	0.8533214	1.8008842	0.9644339	0.6029584	0.8491023	1.0639249	3.4995823	0.9118971	1.2643158	1.2309110	0.6146511	0.8166373
Aspartate	0.8033782	1.5090718	0.5828385	1.1247875	0.3782220	1.2458220	0.5563496	0.5606232	0.9637705	1.2966208	3.5855534	1.2097068	3.1143890	0.3790958	0.2218817	0.8057461	0.6348506	0.5702223	1.0014629	0.7053994	1.1385907	1.2427008	1.2603703	0.6349976	4.0363960	1.2379109	0.7896001	1.2242562	0.9211091	0.7394680	1.3544014	1.0933233	0.5324741	1.5703126	1.5416392	1.3352815	0.6363646	0.7410479	1.1064516	0.5355146	2.1602296	2.9571548	0.5572942	1.0069699
Lysine	1.4092918	1.3228760	1.0158993	0.9562599	1.0543933	1.0430020	1.0040040	0.9302338	1.0775189	0.9437058	1.2913764	0.9849015	0.8965048	0.6280120	0.9589777	1.2414561	0.5831105	1.1212727	1.0238445	1.1579785	0.6578803	1.3179493	0.9279302	1.3164130	1.0943306	1.2765861	1.2915303	1.0675323	0.8094176	0.7334466	1.2189110	0.9667638	1.1985140	1.1538612	0.5772056	0.8326301	0.7349252	1.0306172	0.6600314	0.7631275	1.1219521	1.2713234	0.9338523	0.8076913
Glutamine	1.6805383	1.4099875	1.0988830	0.9588197	1.1173820	1.1242971	1.0285378	0.9553475	1.1881901	0.8857632	1.3533260	1.0250534	0.9363447	0.5949191	0.9370086	1.3543589	0.5048161	1.2102907	1.0230470	1.1610692	0.6162269	1.4179987	0.9467839	1.5037126	1.0690592	1.3772250	1.3962226	1.0654388	0.7463732	0.6974623	1.1997552	0.9845143	1.2401106	1.1187006	0.5142284	0.8424090	0.6924122	1.0571650	0.5847169	0.7019804	1.2655844	1.3675553	0.9420521	0.7772477
Glutamate	0.9181046	1.3132615	1.0344404	1.0353846	0.6127128	1.1598309	0.7641479	1.1635371	1.1630950	0.8441427	0.8880450	0.9804132	0.9247058	0.3565945	1.2494421	1.2433774	0.6875534	0.5483524	0.8009520	1.2111349	0.9736383	1.1711957	1.0969361	1.2429818	1.1466585	1.2780877	1.0356874	0.9408710	1.1120061	0.9453898	1.0132074	0.7746941	0.8503789	1.2401151	0.7630199	0.9692949	0.9255649	1.0497658	0.9798368	0.7130226	1.1734304	1.3267662	0.9461439	1.0619211
Methionine	2.4274027	3.2262762	1.8216958	1.0292181	1.4057665	3.4103954	1.4545528	2.1781127	1.3653880	1.2825804	1.9221941	0.9534446	1.3992457	0.2346128	1.1631207	0.8055846	0.5629987	1.3292509	0.5940519	0.8420281	0.7848304	0.9520726	1.1443803	1.3375409	0.9379682	1.4055277	1.8044084	1.7407838	1.0326871	0.7480933	1.3019836	4.4867341	0.7319547	1.4353739	0.3945977	0.5308765	0.6088743	0.7465309	0.6087634	0.3255302	1.1619543	1.2150048	0.4225705	0.6734138
Histidine	2.00349232	4.26855210	0.30021894	3.26275605	0.31555290	3.07521864	0.14474611	2.78639003	0.32433578	0.16350445	0.35595205	0.21178070	0.24004133	0.07581208	4.80385827	0.28075395	0.15791340	0.46864053	0.11354130	0.29345055	0.15353908	0.35921987	0.19794550	0.29950550	0.29787696	0.42162902	0.34856668	0.49194585	0.19394077	0.14921215	0.33002045	0.69331447	0.27117294	0.46984354	0.10776894	0.10100857	0.11739731	0.15023463	0.12620485	0.12907904	0.20100898	0.23076200	0.14283097	0.23924642
Phenylalanine	2.8592468	2.6741452	1.0113700	1.0059851	1.7872389	2.2723069	0.8832541	0.8975679	0.7555148	1.1815103	0.7231945	0.8638330	0.8667989	0.7095214	1.3457441	1.3110177	0.7367359	1.6604851	0.7028064	1.1144490	0.7652091	1.2150164	1.2018372	1.3658810	1.4673872	1.6644428	1.8549432	1.7710441	1.0344729	0.9820531	1.6160664	3.9975170	0.9848059	1.6269524	0.8408050	0.6391262	0.7254753	0.9699014	1.0028650	0.5808922	1.3758556	1.3965092	0.7640282	1.0757188
Arginine	2.1771066	2.3541640	1.0107385	0.6280254	0.7607025	2.3064388	0.5762104	0.7112269	1.0056556	0.7864484	0.5867483	0.7537934	0.4402240	0.3395746	0.5045858	1.2541152	0.9242302	2.0598466	0.7848201	1.3245193	1.0217420	1.7842514	1.2785591	2.2857892	1.6390691	1.7086429	2.6339969	1.1263117	0.7633929	0.9141958	1.1653795	1.9136759	1.1571792	1.7405064	0.7722905	0.8351888	0.4393420	1.0424548	0.6658226	0.6797267	1.3967683	1.1984865	0.8242906	0.8538427
Tyrosine	1.8767849	2.3149890	1.3371849	1.2490063	0.9623557	2.2779968	0.6327520	0.7348442	1.0033640	0.9987558	0.5624510	0.8721644	0.7519129	0.4208712	0.6032451	0.7661740	0.3854480	1.4451885	0.4577029	1.0646247	1.0944164	1.7037114	0.9849544	0.9207582	2.2676539	1.5885820	1.8692405	2.0966150	1.1505593	0.7900017	1.1799254	4.7680119	0.8479332	2.2397636	0.6054073	0.6704085	0.9228257	0.8337233	0.7946252	0.5263755	2.0382417	2.4619367	0.9328301	1.1057243
Tryptophan	2.7390155	2.2172860	0.2589922	0.8241359	1.2329643	2.1068430	0.6374050	0.5973593	0.6201375	0.9505355	0.3652405	0.7814561	0.5565908	0.3466688	0.5740657	1.0181548	0.8536514	2.4800452	0.5773341	1.3221801	1.4051344	1.7603385	1.4660728	1.4228207	3.0739643	1.7502366	1.7739753	2.6089578	1.3229756	1.2132391	1.6871866	3.8081251	0.9233358	2.0072645	0.9699436	0.7547096	0.9873812	1.0411868	0.9469209	0.5950497	1.8735895	2.3178133	1.1090740	1.4992308
Asparagine	1.3600734	0.9974689	1.0018425	1.2973844	1.2057484	1.3710590	1.4847662	0.9393784	1.0481681	1.1392147	1.4044905	0.9880457	1.1398218	0.5860228	1.3338275	0.7069942	0.8285186	1.1196549	0.8381745	0.9239346	0.6771712	0.8678771	0.6328249	0.7487035	0.9607105	0.7726103	0.8923978	1.0154897	0.9090062	0.7709291	1.0047895	2.7216510	0.8931270	1.1185503	0.5478794	0.7691038	0.6273676	0.6064479	0.6147272	0.4873293	0.7731814	0.9449334	1.1459439	0.6789635
1-methylhistamine	0.9346502	0.9967288	0.9921519	0.9364427	1.1106138	0.9063923	1.1095145	0.9550027	0.9515052	1.0506567	1.0723493	0.9915018	0.9585443	0.9909336	0.9848367	1.0198961	1.0424794	0.9860424	1.0429893	1.1605707	1.0323596	1.0431629	0.9314134	0.9157320	0.9293903	0.9899603	1.0134152	0.9512892	0.9317510	1.1057784	0.9164294	0.9548708	0.9645720	1.0884500	0.7419476	0.9487281	1.1115482	1.0372381	1.1594775	1.0138937	0.9680899	0.9893087	0.9387445	0.9970259
2-deoxyadenosine	0.3821040	0.8502876	1.7523501	1.1650321	0.9025543	0.9900612	1.7075599	1.0723618	1.9751351	1.7899941	2.3137724	0.3419911	2.6183371	0.9439502	0.7678661	0.7464343	3.5983936	2.6565243	2.5883777	2.8060992	3.7228998	0.8001041	1.4497690	1.9580312	0.3923030	1.9929109	0.7046670	0.7131799	0.7965495	1.6882662	0.5714989	1.1946356	0.6147026	0.3587244	1.1864112	1.1101039	1.6543033	2.2538689	3.2053034	3.9489412	4.1425288	1.9277443	1.9731078	2.0998540
2-deoxycytidine	0.2819526	0.4056462	0.9068110	0.1744320	0.3522175	2.6781567	0.1528695	0.2542014	0.2439179	0.7372509	0.6111934	0.3986117	0.3689826	0.5726787	0.1436466	1.7171058	0.4629858	0.7103616	1.0139987	3.1501200	0.9648672	2.0451802	2.7344769	2.5173824	3.2463994	4.5411241	2.3693756	2.8609153	1.3002792	0.9144012	1.6452426	1.4461508	0.8436100	3.6375409	0.7199083	0.3748761	0.9869717	1.3724203	1.1960924	0.8185002	2.6894570	1.8352219	1.0999474	0.6452390
5-HIAA	2.6552442	1.7384712	1.0774607	0.9232313	1.2942734	1.1465108	0.7489923	2.3243611	0.9473909	1.1562474	1.3065037	0.9708078	0.9728185	0.7626160	0.7070638	1.6847751	0.9370668	1.1034057	0.8245034	1.0459639	0.7615832	1.1176911	1.2848924	1.2094897	1.1022661	1.1373800	1.5219629	1.2543888	1.1386900	0.9814072	1.3506748	2.3423826	0.8232277	1.2508589	0.7592088	0.4059634	1.1569493	1.0778866	0.8813126	0.7032209	1.3042157	1.0777941	0.7529162	1.0502290
Adenosine	0.5573448	0.8623071	0.3503429	0.1869082	0.4474434	1.3122786	0.2735426	0.1120161	1.5366914	0.3095777	1.1546472	0.4544539	0.2823131	0.2678816	0.1268862	1.6474428	1.1754551	1.1187720	1.0037356	1.6166569	0.9241333	1.2080019	1.3281923	1.4333566	2.4087212	1.8478474	2.1258214	2.2237878	0.6594626	0.4606415	1.6418540	2.7929183	0.7976237	1.4246146	0.4498227	0.3711215	0.7835421	1.2056928	0.9420833	0.8171196	1.9161854	2.0142018	0.6104145	0.8689744
ADMA	2.0368073	1.7241608	1.4180038	0.9936597	2.1098259	0.9637883	0.6351408	0.7006465	0.8780100	0.6446514	0.9459697	0.6636255	1.0404478	0.3856898	0.5572919	1.0082239	0.4989564	1.4166095	0.7492001	0.8441890	0.5038318	1.6195957	1.5435043	1.5758776	2.1622039	1.5040961	1.3175221	2.1632902	0.8060718	0.7029388	2.0750518	6.8665840	0.8726612	1.6267013	0.6446869	0.6876588	0.6466244	1.2143662	0.6875743	0.5178370	1.6490535	1.5506974	0.6502616	1.1829426
α-keto-δ-NG-NG-dimethylguanidino-valeric-acid	1.8926070	0.2732481	1.0381591	0.3631300	1.3405070	0.4265868	0.4555169	0.9612715	0.2209333	0.8849007	0.3227679	0.4260229	0.5757471	0.2310228	0.2117163	0.5706773	0.3615976	0.8778519	0.2781131	0.3112960	1.9299959	0.4326131	0.6598400	0.5295512	5.4142325	0.8380336	2.0661396	0.9423237	0.4525717	1.7516220	1.5874644	16.4413392	0.6578423	0.4834374	2.2158844	0.7979534	0.8153247	1.1555075	0.6906672	1.7459930	0.8491515	2.2241345	0.7017909	2.4496618
Anserine	0.1463310	1.1239587	2.1533190	0.2315036	1.8920328	2.0193009	1.1488232	1.1949230	0.6236253	0.2827357	1.0176398	0.4735418	1.1127572	0.1461208	0.1613543	1.0644910	0.7054297	2.1729123	0.4033921	1.4638204	1.0321012	0.6717723	1.0339792	3.2975269	2.9770212	1.8323674	1.3916931	9.4893637	0.6544430	0.6909948	0.7759631	0.7757884	1.6583554	1.3666503	0.4879998	0.4347321	1.0852287	0.8156296	0.7051102	0.6122230	0.9698273	0.6831106	1.2606797	1.8324202
beta-Alanine	1.6191625	1.3495245	0.7033488	0.6190257	1.3491933	0.8341115	0.9105928	0.9973747	0.8406507	1.1099997	0.9991085	0.8866294	0.8221146	1.1067263	0.8880769	1.1772324	1.3198970	1.1065244	1.3621807	1.1258640	0.5496322	0.8572417	0.7355307	1.2061055	1.5702158	0.6962315	1.0126345	1.0115209	0.7584494	0.8182337	1.2607002	1.1163092	1.0208017	1.0293849	0.7997558	0.9130306	0.7666728	0.4645137	0.9776406	0.9456743	1.3850883	0.8113771	0.7901940	0.5721587
Betaine	0.5740856	0.7050325	1.0330660	1.0741655	0.9945073	0.9945341	1.0985354	0.9681979	0.9395612	1.1659251	0.9913505	0.8989329	1.1131153	0.9439325	1.2254046	0.8899482	1.1041381	1.0330258	1.0020479	1.1319960	1.1498461	0.9367073	0.9129058	0.7335663	0.8283174	0.9613318	0.7476393	0.8483343	0.9990657	1.1495208	0.7216638	0.7520869	0.9963586	0.8874571	1.1080579	1.1221256	1.0740318	1.1018316	1.1417301	1.0807520	0.9563452	1.0507887	1.1697344	1.0824735
Butyrlcarnitine	1.3236740	1.4290795	1.1269374	0.9324512	1.1985097	1.1808908	0.9632632	0.9956367	1.1295949	1.0435939	0.9492907	0.8996084	1.0685737	1.0495467	1.0987877	0.9868393	0.8702372	1.0514127	0.8788859	0.9654397	0.6488003	1.0007093	1.0279152	1.1914357	0.9577240	1.1145303	0.9941606	1.0433918	0.9453104	0.7524071	1.0558641	1.1152050	1.0192652	0.9423609	0.7409861	0.6460208	0.8098495	0.9957052	0.8143604	0.8415883	0.9439128	0.9040268	0.6709186	0.7400888
Carnosine	0.9419032	1.0913652	1.4346615	0.9794141	1.2933063	0.9691475	0.8547158	0.4889497	0.4112388	0.7238120	0.4873897	0.3478604	0.5509944	0.1681427	0.1533308	1.3868799	2.1145253	4.3408239	0.2541459	1.1341319	3.0002387	1.0157392	0.8111790	0.9832089	1.6910088	1.6464745	0.6972055	1.8073425	0.6039949	1.5892477	1.2610283	6.5948025	0.6654532	1.9071027	0.4525717	0.6975009	0.6076608	0.7794494	2.3235452	0.5991313	0.6466259	2.1523213	0.4279519	1.7247190
Choline	1.4334607	1.6348101	0.2814418	0.9231017	0.2215340	0.5335372	0.2154693	0.4491901	0.7070532	0.2242665	0.3683021	0.3142183	0.2719232	0.4152381	5.7465820	0.7910036	0.6711137	1.7479392	0.8043581	0.6970688	0.8885617	1.4149238	1.0250835	1.1745585	2.3009931	2.2807947	1.4489763	1.5341879	1.0532119	1.0124301	1.5323812	1.2920446	1.3372821	1.3766152	0.7004001	0.5204674	0.7397646	1.0772807	0.9953870	0.5998657	1.0075205	1.0574484	0.6030372	1.1302978
Citrulline	0.7571870	0.5492498	0.4896493	0.6914591	0.3838823	0.3037367	0.4872094	1.2882404	0.4099955	0.8409086	0.9870785	0.2724562	0.3190377	0.2353141	0.3121400	0.6862927	1.3034057	1.5732521	1.4308068	0.8704687	0.9960329	2.9527859	0.8021629	8.7555100	2.6834905	1.8015546	1.1264332	1.9389595	0.5355111	1.0686386	0.2992554	1.5093026	1.2942453	2.3557116	1.5461809	0.9015360	0.7593887	1.6024733	0.5724066	0.6148276	1.1820696	0.9506581	2.3015952	0.7991802
Creatine	1.0626880	0.7911668	1.1065295	1.0293161	1.0013280	0.9527732	1.1891656	1.1313599	1.1255729	1.0427713	0.9935445	1.1719976	1.0827004	1.0760109	1.2683141	0.9624282	1.0831256	1.1648558	1.0759742	1.0494649	1.0834579	1.2676428	1.0493113	0.9278012	0.9319813	0.9308301	1.1156499	0.9054364	1.0878407	1.1305708	0.8058952	0.9122923	0.9631389	0.7772823	1.1367705	1.4732243	1.2505089	0.9538032	1.2117077	0.8766516	0.9280057	0.8613221	1.2244658	0.8413314
Cystamine	1.45494169	0.14248730	0.55272910	0.23757849	0.95586533	0.14986442	0.19430855	0.41455008	0.07258000	0.48727828	0.31194494	0.23207213	0.61455764	0.07768349	0.66024301	0.45298710	0.46560749	0.90346809	0.51281328	0.78711926	0.41755790	0.82811009	0.58690762	0.81447833	3.02537688	2.38841602	3.32313358	2.57003979	0.79009522	0.76201781	2.13604766	3.42712402	0.64149716	1.70201375	1.21294427	3.00765806	2.49917078	0.78817793	0.65559405	0.60887586	1.42272678	2.14412374	1.13938400	1.56264445
Cysteamine	0.83281795	0.49879557	0.38535419	0.06292086	0.80060844	0.54773749	0.08152565	8.31268137	0.65725619	0.47115727	0.63314960	0.31862845	0.21014160	0.56148755	0.03001054	0.62253948	0.62007221	1.12733741	1.00747906	0.71773586	1.99667480	2.86290245	0.65566100	1.71744737	3.31745678	5.30256875	1.18141838	2.51953654	0.56418385	1.85028540	0.87734000	2.37879152	0.83315710	1.35421805	0.70585745	0.77584898	1.15545522	0.53528692	1.13671029	0.40768041	0.88968591	3.07657662	1.59550919	0.48135901
Cytidine	0.59699310	0.15454286	0.59829764	0.14568715	0.42542236	1.21596210	0.10465527	0.08355147	0.09399784	0.68203319	0.26316073	0.17450793	0.10576454	0.60170861	0.23889756	2.66441373	0.27779137	0.26217193	0.78764248	3.66233392	1.12899487	1.57936262	1.77406540	3.78846684	2.95534661	5.09288360	3.51875330	2.99308875	1.64254651	0.81002169	2.05850324	0.78270751	0.80560540	3.01805892	0.62040847	0.12403864	1.03314184	0.99354789	0.94731556	0.43067896	2.39051247	1.70480928	0.86276301	0.94902023
Cytosine	0.63399076	0.12542817	0.55632350	0.20690002	0.37004189	1.15120524	0.11280610	0.09943925	0.13360080	0.64683536	0.27542979	0.22392168	0.14467219	0.58362670	0.24450490	2.42146013	0.35004542	0.34960965	0.79944019	3.30844613	1.07064062	1.64039643	1.73654996	3.27706045	2.85802933	4.95768783	3.09033999	2.50852549	1.55947463	0.79021627	2.03121524	0.69555688	0.84297878	3.08291055	0.63068444	0.15301595	1.03194515	0.97014137	1.00224159	0.44876063	2.21527762	1.65049224	0.92288021	0.85516431
Histamine	0.8671318	3.7210819	0.5366464	0.4219021	0.8370726	0.9911617	0.3947937	1.2528600	0.5093321	0.5451305	0.6702497	0.3954126	0.5451731	0.6054936	0.5213586	0.5798464	0.9549766	0.7368133	0.5490779	0.5695408	0.5371991	0.7700470	0.7068925	0.7516908	1.1030713	0.4705785	0.5568663	0.3803590	0.4455382	0.4385605	0.9379106	0.5971857	0.4647147	0.3885390	0.3824392	0.5219353	0.4424340	0.4512317	0.7614146	0.6929921	0.5424124	0.4461329	1.5138512	0.2485049
Ornithine	2.0918766	2.2491712	0.5436808	0.8790689	0.6657794	1.1099393	0.4011590	0.4053167	0.6053605	0.5304141	0.3489283	0.6259838	0.3321543	0.2456460	0.7950332	0.7936927	0.5190638	1.3243119	0.5290777	0.7741380	1.5773431	3.0120116	1.4906756	1.4600502	3.3228691	2.4980696	2.6846012	1.7398642	0.7576833	1.5381522	1.2770052	1.6392899	0.9212827	2.0596483	2.2790757	0.7984213	0.5611336	1.0366534	0.6712245	1.3819356	2.1804678	2.3272590	1.0503599	1.4357211
Serotonin	0.7999272	0.5746468	0.4959809	0.7779759	0.4524277	0.3543441	0.5970706	1.2429016	0.5067832	0.7104189	1.0100556	0.3515067	0.3470924	0.3126363	0.4214293	0.7880281	1.4216546	1.5304085	1.5272006	0.9447356	1.4681116	2.9298693	0.9643013	7.5332503	2.6856645	1.9956023	1.3235400	2.1412138	0.7291771	1.0311733	0.4552006	1.7093938	1.4752376	2.1800073	1.6834813	1.0974969	0.8320851	1.7896367	0.6780271	0.7449354	1.2028462	1.1505045	2.4280705	0.8206180
Spermine	2.1760621	1.8944174	1.3282735	1.0442483	1.6775293	1.1867756	0.5297104	0.7725327	0.8962008	0.6519439	0.7934984	0.6741572	0.9475168	0.4350648	0.5531867	1.1967719	0.4243726	1.3145846	0.6301581	0.7482905	0.5204335	1.5357995	1.6156671	1.4545020	2.0794181	1.6751510	1.3422730	2.0557070	0.9703901	0.6461578	2.0386804	7.3832281	0.9327410	1.4389941	0.6104402	0.7846951	0.6276215	1.0584868	0.6363066	0.6524270	1.5369584	1.7175999	0.6509362	1.2950126
Thyroxine	1.1144466	1.2901895	0.7262898	0.3086082	0.8164472	1.3585231	0.5152986	0.4116830	0.3925034	0.9703644	0.6516951	0.8556670	0.5991148	0.6233992	0.1960689	1.7720685	2.3706238	2.9258663	0.7392986	1.4018596	0.9806604	0.8610421	1.5805576	1.3967399	1.7453083	1.6894015	3.0817111	2.2918312	1.0041053	1.1655399	1.5167026	3.7921930	1.0775139	1.9946696	1.5268564	0.9579448	1.2092431	2.5400293	0.9399886	1.2129322	0.9489441	0.4764069	0.9793097	1.0121953
trans-4-hydroxyproline	1.1494905	0.8299503	1.1892959	1.1162266	1.0792974	1.1177213	1.0857586	1.2013730	1.1653530	0.9624946	0.9335323	1.1142596	1.2139230	1.0737373	1.3063609	1.0485823	1.0645654	1.1510046	1.1373216	1.0868888	1.1384180	1.2029912	1.0317572	0.9398685	1.0997062	0.9605761	1.0561906	0.8996673	1.1656956	1.1325322	0.7866541	0.9271926	0.9300574	0.9468052	1.2355619	1.4752588	1.1334376	1.0133486	1.1132692	1.0116879	1.0599896	0.9002244	1.2506711	0.8351074
Trimethylamine-N-oxide	0.78294711	0.40187974	0.60904723	0.04477446	0.66230964	0.21858848	0.14331614	0.18650027	0.85627058	0.20622667	0.37651646	0.20474848	0.44194054	0.20877499	0.16130476	0.80861911	0.48900972	3.43901376	0.81608402	0.44101322	0.67158015	3.11799403	0.25220733	0.81499755	0.36226439	1.00552702	3.72091510	2.11179668	1.13976542	4.14110651	0.12615226	1.46480514	2.52518284	1.12476600	1.57180650	0.69734443	2.61384651	0.88893764	0.59431665	0.35093709	2.27519812	1.00565186	1.26419054	0.68544910
β-aminoisobutyric-acid	0.5527417	2.3011739	1.1996894	1.0205377	0.5933744	2.8408802	0.7843246	1.0026793	1.7349740	0.8396897	0.5790652	0.7416501	0.5394605	1.8470948	0.9004878	0.6755948	0.1251791	0.8459281	0.4080860	0.6829783	0.6295391	1.3801600	0.5917969	2.5685592	1.9888305	1.7298366	0.9781138	1.6296059	0.6743641	0.3305091	0.9428886	1.3015477	2.3947664	2.4283932	0.4211116	0.5949175	1.1421687	0.8193180	1.1035126	0.9665321	1.0053682	0.7245384	0.6564796	0.8094828
Acetylcarnitine	1.6812161	1.6633585	0.9828493	0.9155120	1.1515679	1.3812683	0.9898982	0.7981900	1.3964149	0.9813105	1.1553502	1.1202227	1.2048965	0.8295205	0.5837558	1.2135188	0.6692188	1.2673829	0.9692922	0.9568391	0.6188149	1.2222018	1.0262730	1.5081464	1.4132314	1.2199471	1.4470973	1.2937348	0.9577507	0.6841290	1.6039206	1.1582572	0.8676197	1.2655902	0.7489727	0.6844643	0.8104732	0.8573396	0.6684138	0.7239242	1.0135519	1.0047867	0.7041140	0.8005587
Acetylcholine	3.5315990	2.3351217	0.9234217	0.8215865	0.9361126	1.4416606	0.5621728	0.8611212	1.7029113	0.9125002	1.2229468	1.4871292	1.4253207	0.7630309	1.3179400	0.9327883	0.3546224	1.0996060	0.5940409	0.5315476	0.3860584	1.7066146	1.3325371	2.9628106	1.1670584	1.4747579	1.5174362	1.4861059	1.1831962	0.6198270	1.6310742	1.0069328	1.2502312	1.0224120	0.3622054	0.6764055	0.7829299	0.8540340	0.4796868	0.6070681	1.4205841	1.1571725	0.6139793	0.5202819
Carnitine	1.1992465	1.1682863	1.0175989	0.9141147	0.9264845	1.0507714	0.9993812	0.8898325	1.0461396	1.0004539	1.0052505	1.1451464	1.0714913	0.9636375	0.3533210	1.0498005	0.7751756	0.9690215	0.9878783	0.8660874	0.7770229	1.1526137	0.9079354	1.1606523	1.0968284	1.0486996	1.1954202	1.0409423	1.0252988	1.0269776	1.2728084	1.0509157	0.8879312	0.9629609	0.7573248	0.9092926	0.7697748	0.8995727	0.7035936	0.7694578	1.0739727	1.0161160	0.9350279	0.8295150
L-Homoserine	1.6120316	1.6288358	0.7444171	1.7389612	1.4618301	1.3128070	1.1806962	0.9475970	1.4171316	1.7678058	1.0118689	1.1738707	1.0602835	0.6479522	0.9370565	0.9937155	0.8968954	1.7865974	0.6866478	1.2292187	0.8009325	1.0345391	1.1868527	1.4031244	1.2083737	1.4899214	1.1904463	1.1932554	0.7867070	0.5319801	1.2544237	3.6383601	0.8218475	1.4005371	0.4254777	0.4778240	0.7800497	0.5147302	0.7641581	0.7840735	1.1420858	0.9531399	0.4093971	0.5446894
N-acetylglutamine	1.2882830	1.8457088	0.8189648	0.5555165	1.9375473	0.7109818	1.6837777	1.1291851	1.0198963	0.8554621	1.9455092	0.5841883	0.4233050	0.4616345	2.0610287	0.9077878	0.4777145	1.8047063	2.1147484	1.0710314	0.7067200	1.6131986	1.1391191	1.2995975	1.5031384	1.4044760	1.8877000	1.4837843	0.3581091	0.4956505	1.4759229	3.8251500	1.0850971	1.5922273	0.2449949	0.7387278	0.4839055	1.0829740	0.6310415	0.6117979	1.9780246	2.1528386	0.6954177	0.3623930
NG-monomethyl-L-arginine	2.0682946	1.9042415	1.2298767	1.5415348	1.3833154	1.7316661	0.5277525	0.7559162	0.9544610	0.5279456	0.6700960	1.0067128	0.3867439	0.3545021	0.7868210	1.4558715	0.6321615	1.5846581	0.6821549	0.9743306	0.7864563	1.3740753	1.0524739	1.3910334	2.2451880	1.6981936	3.3609336	2.2013818	0.5173355	0.8833383	1.2027298	3.4503472	1.1515030	1.7026224	0.7374223	0.8505168	0.6962396	0.8425484	0.4903547	0.7068363	1.0557928	1.6722583	0.6289224	0.8471480
Purine	2.4985448	2.2295919	0.7241603	0.9016985	1.4743099	1.7622576	0.6956754	0.6685088	0.7605594	0.8799843	0.7011267	0.7683540	0.6650559	0.4505988	1.0286670	1.1618055	0.4672236	1.3954093	0.4760282	0.6567649	0.9628096	1.2778026	0.8781810	0.9669683	1.1903134	1.2900640	1.8634717	1.5529615	1.0393052	0.7927289	1.6571392	4.0170946	0.9308946	1.2848381	0.5025825	0.6324051	0.6123151	0.8416738	0.5573134	0.8186218	1.0490955	1.6382699	0.5070917	0.7107628
Pyridoxine	1.7863906	1.5727585	1.1190429	0.8972646	1.4313899	1.2861999	0.8870816	1.1278372	1.0947417	1.0573045	1.3410128	1.0251350	1.1392830	0.7626707	0.7385115	0.9880752	0.6977125	1.3596009	0.9490322	1.2175723	0.6216406	1.1570526	1.0751960	1.2969530	1.3026095	1.2943680	1.2009645	1.3280047	0.8160505	0.5733564	1.2791793	1.4437698	0.8754764	1.3508214	0.4446292	0.7730352	0.6483124	0.7642221	0.7232719	0.5694818	1.1540766	1.0719322	0.6684501	0.7993102
Aminoadipic-Acid	1.1161708	1.2855705	0.9265004	0.4895657	1.4591123	2.8910070	4.8770342	1.1248645	1.0672151	0.6494198	1.2587796	0.8783287	0.7276893	0.4280372	1.2060999	0.7077395	0.8613125	1.0555352	2.3284424	1.0937723	0.2817876	1.7908981	0.4447806	1.2607868	3.0849590	1.8582576	1.2126600	0.7906838	0.3385211	0.3510416	0.4264945	2.9959278	0.8695336	1.3941181	0.3394740	0.7522324	0.4815882	0.5532137	0.3886036	0.3369036	1.3645576	1.0512950	0.6116735	0.4898866
HomocysteineN	0.9348951	0.7599760	0.9156802	0.9217578	1.0465768	1.0836900	0.9833285	1.0590793	1.0263699	0.9735356	1.0055628	1.0227557	0.8993994	1.0528417	0.9763003	1.0161640	0.8994489	1.0007484	0.8890578	0.9703172	1.1501861	1.0413531	0.9712482	0.9420781	0.8806469	1.1622104	1.0063705	0.9079677	1.0112901	1.0082970	0.9384458	1.1388850	1.0104039	0.8194677	0.9652540	0.9387799	0.9707019	0.9023184	0.9462545	0.9364407	1.0996688	1.0342750	1.1294591	0.7847237
Acetoacetic-Acid	1.1970045	1.1580508	1.1909977	0.8602297	1.0378691	1.3534368	1.0986740	0.8642966	1.2603735	1.1028275	1.1745669	1.4957410	1.2278403	1.2345846	0.3695837	1.0607667	0.7470962	0.7998232	1.1063656	0.8430754	0.9002050	1.2081165	0.8108437	1.2430435	1.0331078	1.2050188	1.0966531	0.9877620	1.1339348	1.0600721	1.3186850	0.9664313	0.8922687	1.0038407	0.7793760	0.7536549	0.7638679	0.8060228	0.6889986	0.9737574	1.2961487	1.2368061	0.9373315	0.6014174
5-Aminolevulinic-Acid	1.6037614	1.8233877	1.3147657	0.8625550	1.1204831	1.4771686	0.8488102	1.1217248	1.2025468	0.9853648	1.1145112	1.1616968	1.3065327	0.7195395	1.1575409	1.0256938	0.7340347	1.3099821	1.0109523	1.1003333	0.5943619	1.1713544	0.9309147	1.5420996	0.9104697	1.1949566	1.0834984	1.0984053	0.7851086	0.6578331	1.2536197	1.1327213	0.9803043	1.0679492	0.5844024	0.8622798	0.6215957	0.9651878	0.6968275	0.6884615	1.1920893	0.8737538	0.8864978	0.8527695
α-keto-β-methylvaleric-acid	1.1441157	0.9313009	0.9193730	0.7155139	1.2916808	0.8308176	0.7229379	1.1721109	0.9374131	1.0791975	0.9657216	0.7468571	1.0123748	0.8652812	0.6695466	1.0618588	0.7332573	0.8730093	0.9480638	0.8217890	0.8340787	0.8282857	1.0977450	0.6591537	1.1898597	0.8511216	0.7437446	0.8224941	1.1524166	0.9568470	0.4761595	1.2413124	0.9860464	1.0217383	1.2408496	0.6620512	0.9899763	0.8896662	0.8968457	1.0298615	1.0777396	0.8438371	0.8872313	0.8065843
2-Methylbutyrylcarnitine	2.49442030	6.20237518	17.10020622	0.20955966	2.99324203	1.51374087	10.02852114	0.47650031	1.17432195	4.92466055	0.49334964	0.43729421	0.49617539	2.90351424	3.33986633	0.39507495	0.10308876	0.16147965	0.05759496	0.23313282	0.03266743	0.11371888	0.09893361	0.18330381	0.07676222	0.12416127	0.31500277	0.07986418	0.11019131	0.06804490	0.17325617	0.15362161	0.09045374	0.21283389	0.11703742	0.12216110	0.10997536	0.06455194	0.08884207	0.15751396	0.15040024	0.09985499	0.03641399	0.10775414
Propyl-l-carnitine	0.8655844	1.0137559	0.9551917	0.8730935	0.9393238	0.8296512	0.9013765	0.9105960	0.9023497	0.8188775	0.9789501	1.0325949	0.9550012	0.9286607	0.8806121	0.9766256	0.9590210	1.1550417	0.9644597	0.8681391	1.0338475	0.9393599	0.9361048	1.0308694	0.9960718	0.9452885	1.0518810	1.0921481	1.0650491	1.0212459	0.9768349	1.0742395	0.9157679	0.9511067	1.0761139	1.0464494	0.9606677	0.9537266	0.9986781	1.0212248	0.9912794	1.0121089	0.9338076	1.0194309
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	Ionization mode	Q1 Mass (Da)	Q3 Mass (Da)	DP (volts)	EP (volts)	CE (volts)	CXP (volts)
Glycine	+	76.018	30	40	10	9	13
Alanine	+	90.23	44.069	41	10	16	8
Serine	+	106.074	88.094	46	10	15	10
Proline	+	116.095	70.04	51	10	24	13
Valine	+	118.076	72.03	61	10	16	15
Threonine	+	120.099	74.055	44	10	15	8
Cysteine	+	121.94	59.1	63	10	26	9
Isoleucine	+	132.17	69.01	46	10	25	16
Leucine	+	132.17	43	46	10	44	10
Aspartate	+	134.14	73.97	85	10	19.5	12.5
Lysine	+	147.14	84.007	51	10	25	12
Glutamine	+	147.14	44	51	10	73	10
Glutamate	+	148.15	84	54	10	23	10
Methionine	+	150.088	61.072	44	10	33	10
Histidine	+	156.072	110	49	10	21	12
Phenylalanine	+	166.117	120.04	40	10	21	14
Arginine	+	175.139	70.02	43	10	32	10
Tyrosine	+	182.139	91.066	41	10	40	10
Tryptophan	+	205.114	188.047	43	10	15	12
Asparagine	+	133.15	74	56	10	22	10
1-methylhistamine	+	126.002	85.1	41	10	27	10
2-deoxyadenosine	+	252.068	57	46	10	57	16
2-deoxycytidine	+	227.976	111.9	71	10	21	52
5-HIAA	+	191.966	146	61	10	27	24
Adenosine	+	268.002	136	26	10	29	18
ADMA	+	203.069	70.3	41	10	41	12
α-keto-δ-NG-NG-dimethylguanidino-valeric-acid	+	202.013	70.3	46	10	23	8
Anserine	+	241.033	109.2	31	10	35	16
beta-Alanine	+	90.092	72	51	10	11	10
Betaine	+	118.013	58	66	10	43	16
Butyrlcarnitine	+	232.076	85.1	51	10	29	4
Carnosine	+	227.002	110	51	10	33	14
Choline	+	104.808	59.8	111	10	31	12
Citrulline	+	176.062	113.1	36	10	27	8
Creatine	+	131.928	62.8	66	10	29	10
Cystamine	+	152.907	65.1	51	10	33	10
Cysteamine	+	78.858	61	16	10	29	8
Cytidine	+	243.977	112.1	71	10	29	28
Cytosine	+	112.004	95	101	10	23	10
Histamine	+	112.921	68.1	36	10	45	8
Ornithine	+	132.92	70.1	46	10	25	8
Serotonin	+	177.086	159.9	1	10	19	16
Spermine	+	202.977	70.1	56	10	37	10
Thyroxine	+	777.623	731.8	71	10	43	42
trans-4-hydroxyproline	+	131.753	63.1	51	10	51	6
Trimethylamine-N-oxide	+	75.87	58	96	10	27	8
β-aminoisobutyric-acid	+	104.024	85.9	61	10	11	12
Acetylcarnitine	+	204.066	85	46	10	31	16
Acetylcholine	+	147.059	88.2	51	10	21	14
Carnitine	+	162.106	60	41	10	23	8
L-Homoserine	+	120.086	74	51	10	17	10
N-acetylglutamine	+	189	130	46	10	19	12
NG-monomethyl-L-arginine	+	189.036	70	56	10	35	14
Purine	+	120.977	94.2	56	10	31	14
Pyridoxine	+	169.988	151.9	36	10	21	18
Aminoadipic-Acid	+	162.079	98.1	1	10	21	14
HomocysteineN	+	136.946	118.9	101	10	25	14
Acetoacetic-Acid	+	102.881	58	96	10	51	10
5-Aminolevulinic-Acid	+	132.114	113.6	100	10	30	15
α-keto-β-methylvaleric-acid	+	130.823	85	61	10	13	14
2-Methylbutyrylcarnitine	+	246.833	85.1	6	10	31	14
Propyl-l-carnitine	+	217.4	85.2	71	10	25	10
METABOLITES_END
#END