#METABOLOMICS WORKBENCH J_aldana11_20171229_163009 DATATRACK_ID:1287 STUDY_ID:ST000918 ANALYSIS_ID:AN001503
VERSION                          	1
CREATED_ON                       	07-31-2023
#PROJECT
PR:PROJECT_TITLE                 	Multiplatform plasma metabolic and lipid fingerprinting of breast cancer: a
PR:PROJECT_TITLE                 	pilot control-case study in Colombian Hispanic women.
PR:PROJECT_SUMMARY               	In this pilot study, a metabolomic approaches was performed to establish a
PR:PROJECT_SUMMARY               	plasma metabolic fingerprint of Colombian Hispanic women with breast cancer.
PR:PROJECT_SUMMARY               	Data from NMR, GC-MS and LC-MS were combined and compared.
PR:INSTITUTE                     	Universidad de los Andes, Colombia
PR:DEPARTMENT                    	Chemistry
PR:LAST_NAME                     	Cala
PR:FIRST_NAME                    	Monica
PR:ADDRESS                       	Cra. 1 #18a-12
PR:EMAIL                         	mp.cala10@uniandes.edu.co
PR:PHONE                         	+571 3394949
PR:DOI                           	http://dx.doi.org/10.21228/M8QM3R
#STUDY
ST:STUDY_TITLE                   	Plasma metabolic fingerprint for breast cancer (MS) - part I
ST:STUDY_TYPE                    	control - case
ST:STUDY_SUMMARY                 	Breast cancer is a highly heterogeneous disease associated with metabolic
ST:STUDY_SUMMARY                 	reprogramming. The shifts in the metabolome caused by breast cancer still lack
ST:STUDY_SUMMARY                 	data from Latin populations of Hispanic origin. In this pilot study, metabolomic
ST:STUDY_SUMMARY                 	and lipidomic approaches were performed to establish a plasma metabolic
ST:STUDY_SUMMARY                 	fingerprint of Colombian Hispanic women with breast cancer. NMR, GC-MS and LC-MS
ST:STUDY_SUMMARY                 	datasets were combined and compared. Statistics showed discrimination between
ST:STUDY_SUMMARY                 	breast cancer and healthy subjects on all analytical platforms.
ST:INSTITUTE                     	Universidad de los Andes, Colombia
ST:DEPARTMENT                    	Chemistry
ST:LAST_NAME                     	Cala
ST:FIRST_NAME                    	Monica
ST:ADDRESS                       	Cra. 1 #18a-12
ST:EMAIL                         	mp.cala10@uniandes.edu.co
ST:PHONE                         	+571 3394949
ST:SUBMIT_DATE                   	2017-12-29
#SUBJECT
SU:SUBJECT_TYPE                  	Human
SU:SUBJECT_SPECIES               	Homo sapiens
SU:TAXONOMY_ID                   	9606
SU:AGE_OR_AGE_RANGE              	35 - 65
SU:WEIGHT_OR_WEIGHT_RANGE        	61 - 75
SU:GENDER                        	Female
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS           	BCP01	BCP01	Disease Status:Breast cancer patient	
SUBJECT_SAMPLE_FACTORS           	BCP02	BCP02	Disease Status:Breast cancer patient	
SUBJECT_SAMPLE_FACTORS           	BCP03	BCP03	Disease Status:Breast cancer patient	
SUBJECT_SAMPLE_FACTORS           	BCP04	BCP04	Disease Status:Breast cancer patient	
SUBJECT_SAMPLE_FACTORS           	BCP05	BCP05	Disease Status:Breast cancer patient	
SUBJECT_SAMPLE_FACTORS           	BCP06	BCP06	Disease Status:Breast cancer patient	
SUBJECT_SAMPLE_FACTORS           	BCP07	BCP07	Disease Status:Breast cancer patient	
SUBJECT_SAMPLE_FACTORS           	BCP08	BCP08	Disease Status:Breast cancer patient	
SUBJECT_SAMPLE_FACTORS           	BCP09	BCP09	Disease Status:Breast cancer patient	
SUBJECT_SAMPLE_FACTORS           	BCP10	BCP10	Disease Status:Breast cancer patient	
SUBJECT_SAMPLE_FACTORS           	BCP11	BCP11	Disease Status:Breast cancer patient	
SUBJECT_SAMPLE_FACTORS           	BCP12	BCP12	Disease Status:Breast cancer patient	
SUBJECT_SAMPLE_FACTORS           	BCP13	BCP13	Disease Status:Breast cancer patient	
SUBJECT_SAMPLE_FACTORS           	BCP14	BCP14	Disease Status:Breast cancer patient	
SUBJECT_SAMPLE_FACTORS           	BCP15	BCP15	Disease Status:Breast cancer patient	
SUBJECT_SAMPLE_FACTORS           	BCP16	BCP16	Disease Status:Breast cancer patient	
SUBJECT_SAMPLE_FACTORS           	BCP17	BCP17	Disease Status:Breast cancer patient	
SUBJECT_SAMPLE_FACTORS           	BCP18	BCP18	Disease Status:Breast cancer patient	
SUBJECT_SAMPLE_FACTORS           	BCP19	BCP19	Disease Status:Breast cancer patient	
SUBJECT_SAMPLE_FACTORS           	BCP20	BCP20	Disease Status:Breast cancer patient	
SUBJECT_SAMPLE_FACTORS           	BCP21	BCP21	Disease Status:Breast cancer patient	
SUBJECT_SAMPLE_FACTORS           	BCP22	BCP22	Disease Status:Breast cancer patient	
SUBJECT_SAMPLE_FACTORS           	BCP23	BCP23	Disease Status:Breast cancer patient	
SUBJECT_SAMPLE_FACTORS           	BCP24	BCP24	Disease Status:Breast cancer patient	
SUBJECT_SAMPLE_FACTORS           	BCP25	BCP25	Disease Status:Breast cancer patient	
SUBJECT_SAMPLE_FACTORS           	BCP26	BCP26	Disease Status:Breast cancer patient	
SUBJECT_SAMPLE_FACTORS           	BCP27	BCP27	Disease Status:Breast cancer patient	
SUBJECT_SAMPLE_FACTORS           	BCP28	BCP28	Disease Status:Breast cancer patient	
SUBJECT_SAMPLE_FACTORS           	BCP29	BCP29	Disease Status:Breast cancer patient	
SUBJECT_SAMPLE_FACTORS           	CP01	CP01	Disease Status:Control patient	
SUBJECT_SAMPLE_FACTORS           	CP02	CP02	Disease Status:Control patient	
SUBJECT_SAMPLE_FACTORS           	CP03	CP03	Disease Status:Control patient	
SUBJECT_SAMPLE_FACTORS           	CP04	CP04	Disease Status:Control patient	
SUBJECT_SAMPLE_FACTORS           	CP05	CP05	Disease Status:Control patient	
SUBJECT_SAMPLE_FACTORS           	CP06	CP06	Disease Status:Control patient	
SUBJECT_SAMPLE_FACTORS           	CP07	CP07	Disease Status:Control patient	
SUBJECT_SAMPLE_FACTORS           	CP08	CP08	Disease Status:Control patient	
SUBJECT_SAMPLE_FACTORS           	CP09	CP09	Disease Status:Control patient	
SUBJECT_SAMPLE_FACTORS           	CP10	CP10	Disease Status:Control patient	
SUBJECT_SAMPLE_FACTORS           	CP11	CP11	Disease Status:Control patient	
SUBJECT_SAMPLE_FACTORS           	CP12	CP12	Disease Status:Control patient	
SUBJECT_SAMPLE_FACTORS           	CP13	CP13	Disease Status:Control patient	
SUBJECT_SAMPLE_FACTORS           	CP14	CP14	Disease Status:Control patient	
SUBJECT_SAMPLE_FACTORS           	CP15	CP15	Disease Status:Control patient	
SUBJECT_SAMPLE_FACTORS           	CP16	CP16	Disease Status:Control patient	
SUBJECT_SAMPLE_FACTORS           	CP17	CP17	Disease Status:Control patient	
SUBJECT_SAMPLE_FACTORS           	CP18	CP18	Disease Status:Control patient	
SUBJECT_SAMPLE_FACTORS           	CP19	CP19	Disease Status:Control patient	
SUBJECT_SAMPLE_FACTORS           	CP20	CP20	Disease Status:Control patient	
SUBJECT_SAMPLE_FACTORS           	CP21	CP21	Disease Status:Control patient	
SUBJECT_SAMPLE_FACTORS           	CP22	CP22	Disease Status:Control patient	
SUBJECT_SAMPLE_FACTORS           	CP23	CP23	Disease Status:Control patient	
SUBJECT_SAMPLE_FACTORS           	CP24	CP24	Disease Status:Control patient	
SUBJECT_SAMPLE_FACTORS           	CP25	CP25	Disease Status:Control patient	
SUBJECT_SAMPLE_FACTORS           	CP26	CP26	Disease Status:Control patient	
SUBJECT_SAMPLE_FACTORS           	CP27	CP27	Disease Status:Control patient	
SUBJECT_SAMPLE_FACTORS           	CP28	CP28	Disease Status:Control patient	
SUBJECT_SAMPLE_FACTORS           	CP29	CP29	Disease Status:Control patient	
#COLLECTION
CO:COLLECTION_SUMMARY            	Venous blood samples were taken in the morning after overnight fasting and were
CO:COLLECTION_SUMMARY            	collected using K3EDTA tubes
CO:SAMPLE_TYPE                   	Blood
CO:COLLECTION_METHOD             	Venous
CO:COLLECTION_FREQUENCY          	one
CO:VOLUMEORAMOUNT_COLLECTED      	5 mL
CO:STORAGE_CONDITIONS            	-80C
CO:ADDITIVES                     	K3EDTA
CO:BLOOD_SERUM_OR_PLASMA         	Plasma
#TREATMENT
TR:TREATMENT_SUMMARY             	None
TR:HUMAN_FASTING                 	Overnight
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	40 µL of plasma was deproteinized with cold acetonitrile (1:3,−20 °C),
SP:SAMPLEPREP_SUMMARY            	followed by a two-step derivatization: (i) methoximation with O-Methoxyamine
SP:SAMPLEPREP_SUMMARY            	hydrochloride in pyridine (15 mg/mL, room temperature, 16 h) followed by (ii)
SP:SAMPLEPREP_SUMMARY            	silylation with BSTFA containing 1% TMCS (70 °C, 1 h).
SP:PROCESSING_METHOD             	Protein precipitation followed by metabolite extraction
SP:PROCESSING_STORAGE_CONDITIONS 	On ice
SP:EXTRACTION_METHOD             	Acetonitrile
SP:SAMPLE_DERIVATIZATION         	Methoximation and silylation
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	Untargeted GC/MS method
CH:INSTRUMENT_NAME               	Agilent
CH:COLUMN_NAME                   	Zebron ZB-5MSi capillary GC
CH:COLUMN_TEMPERATURE            	0-1 min 60ªC 1-33 min to 320ªC
CH:FLOW_RATE                     	1.0 mL/min
CH:SAMPLE_INJECTION              	2 uL
CH:CHROMATOGRAPHY_TYPE           	GC
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Agilent 5973
MS:INSTRUMENT_TYPE               	Single quadrupole
MS:MS_TYPE                       	EI
MS:ION_MODE                      	POSITIVE
MS:HELIUM_FLOW                   	1.0 mL/min
MS:ION_SOURCE_TEMPERATURE        	150 C
MS:IONIZATION                    	Electron ionization
MS:IONIZATION_ENERGY             	70 eV
MS:SOURCE_TEMPERATURE            	230 ºC
MS:SCAN_RANGE_MOVERZ             	50 - 600
MS:SCANNING                      	1.38 scan/s
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS         	Peak area
MS_METABOLITE_DATA_START
Samples	BCP01	BCP02	BCP03	BCP04	BCP05	BCP06	BCP07	BCP08	BCP09	BCP10	BCP11	BCP12	BCP13	BCP14	BCP15	BCP16	BCP17	BCP18	BCP19	BCP20	BCP21	BCP22	BCP23	BCP24	BCP25	BCP26	BCP27	BCP28	BCP29	CP01	CP02	CP03	CP04	CP05	CP06	CP07	CP08	CP09	CP10	CP11	CP12	CP13	CP14	CP15	CP16	CP17	CP18	CP19	CP20	CP21	CP22	CP23	CP24	CP25	CP26	CP27	CP28	CP29
Factors	Disease Status:Breast cancer patient	Disease Status:Breast cancer patient	Disease Status:Breast cancer patient	Disease Status:Breast cancer patient	Disease Status:Breast cancer patient	Disease Status:Breast cancer patient	Disease Status:Breast cancer patient	Disease Status:Breast cancer patient	Disease Status:Breast cancer patient	Disease Status:Breast cancer patient	Disease Status:Breast cancer patient	Disease Status:Breast cancer patient	Disease Status:Breast cancer patient	Disease Status:Breast cancer patient	Disease Status:Breast cancer patient	Disease Status:Breast cancer patient	Disease Status:Breast cancer patient	Disease Status:Breast cancer patient	Disease Status:Breast cancer patient	Disease Status:Breast cancer patient	Disease Status:Breast cancer patient	Disease Status:Breast cancer patient	Disease Status:Breast cancer patient	Disease Status:Breast cancer patient	Disease Status:Breast cancer patient	Disease Status:Breast cancer patient	Disease Status:Breast cancer patient	Disease Status:Breast cancer patient	Disease Status:Breast cancer patient	Disease Status:Control patient	Disease Status:Control patient	Disease Status:Control patient	Disease Status:Control patient	Disease Status:Control patient	Disease Status:Control patient	Disease Status:Control patient	Disease Status:Control patient	Disease Status:Control patient	Disease Status:Control patient	Disease Status:Control patient	Disease Status:Control patient	Disease Status:Control patient	Disease Status:Control patient	Disease Status:Control patient	Disease Status:Control patient	Disease Status:Control patient	Disease Status:Control patient	Disease Status:Control patient	Disease Status:Control patient	Disease Status:Control patient	Disease Status:Control patient	Disease Status:Control patient	Disease Status:Control patient	Disease Status:Control patient	Disease Status:Control patient	Disease Status:Control patient	Disease Status:Control patient	Disease Status:Control patient	
1-Monomyristin	0.0331	0.0246	0.0278	0.0282	0.0273	0.0256	0.0368	0.0210	0.0271	0.0258	0.0336	0.0327	0.0336	0.0283	0.0320	0.0262	0.0261	0.0254	0.0233	0.0300	0.0322	0.0309	0.0309	0.0265	0.0303	0.0354	0.0380	0.0412	0.0281	0.0415	0.0202	0.0259	0.0312	0.0367	0.0249	0.0275	0.0392	0.0448	0.0330	0.0329	0.0412	0.0232	0.0331	0.0133	0.0361	0.0403	0.0255	0.0377	0.0252	0.0218	0.0240	0.0241	0.0245	0.0244	0.0289	0.0312	0.0304	0.0280
1-Monopalmitin trimethylsilyl ether	0.9747	0.7800	0.7850	0.8203	0.7869	0.7837	1.2302	0.6845	0.7921	0.7900	0.7904	0.9533	0.8658	0.9014	1.0965	0.8124	0.7886	0.9505	0.7505	0.8848	0.8205	0.8748	0.9711	0.7858	0.8071	1.1258	0.9722	0.9826	0.9080	1.3048	0.7946	0.8199	1.0507	0.8936	0.9348	0.7413	0.9703	1.0078	0.8552	0.8455	1.0181	0.6785	0.8375	0.4723	0.8105	0.9877	0.7820	0.8465	0.9179	0.7547	0.7722	0.7645	0.7731	0.7810	0.8239	0.8510	0.8427	0.8164
2-hydroxybutyric acid	0.0088	0.0103	0.0158	0.0163	0.0128	0.0065	0.0158	0.0101	0.0130	0.0122	0.0174	0.0199	0.0168	0.0100	0.0104	0.0174	0.0168	0.0125	0.0132	0.0111	0.0115	0.0132	0.0126	0.0162	0.0092	0.0069	0.0067	0.0058	0.0149	0.0064	0.0112	0.0083	0.0145	0.0096	0.0134	0.0094	0.0118	0.0073	0.0069	0.0065	0.0180	0.0116	0.0120	0.0063	0.0123	0.0151	0.0106	0.0072	0.0136	0.0117	0.0113	0.0119	0.0116	0.0115	0.0118	0.0131	0.0125	0.0122
2-Hydroxyvaleric acid	0.0021	0.0017	0.0034	0.0017	0.0028	0.0009	0.0019	0.0025	0.0014	0.0012	0.0025	0.0023	0.0020	0.0026	0.0024	0.0023	0.0018	0.0024	0.0019	0.0019	0.0032	0.0027	0.0027	0.0026	0.0017	0.0016	0.0020	0.0010	0.0018	0.0020	0.0015	0.0016	0.0015	0.0017	0.0021	0.0022	0.0022	0.0027	0.0020	0.0019	0.0032	0.0017	0.0017	0.0016	0.0022	0.0017	0.0022	0.0021	0.0032	0.0020	0.0021	0.0022	0.0020	0.0021	0.0022	0.0022	0.0021	0.0021
2-Ketobutyric acid	0.0003	0.0002	0.0003	0.0004	0.0003	0.0003	0.0004	0.0004	0.0006	0.0006	0.0005	0.0005	0.0004	0.0004	0.0004	0.0006	0.0005	0.0005	0.0006	0.0004	0.0004	0.0004	0.0004	0.0005	0.0003	0.0003	0.0003	0.0004	0.0006	0.0005	0.0005	0.0005	0.0007	0.0005	0.0006	0.0003	0.0005	0.0004	0.0003	0.0003	0.0006	0.0005	0.0005	0.0003	0.0005	0.0004	0.0003	0.0003	0.0004	0.0004	0.0006	0.0005	0.0005	0.0005	0.0004	0.0005	0.0005	0.0005
2-ketoisocaproic acid _R1	0.0049	0.0047	0.0050	0.0049	0.0046	0.0042	0.0046	0.0048	0.0045	0.0047	0.0054	0.0053	0.0046	0.0048	0.0047	0.0041	0.0047	0.0049	0.0047	0.0049	0.0050	0.0051	0.0046	0.0040	0.0049	0.0049	0.0050	0.0052	0.0050	0.0048	0.0046	0.0053	0.0048	0.0052	0.0050	0.0051	0.0051	0.0050	0.0050	0.0049	0.0049	0.0050	0.0050	0.0049	0.0044	0.0048	0.0047	0.0052	0.0047	0.0046	0.0045	0.0047	0.0045	0.0048	0.0050	0.0049	0.0051	0.0047
2-ketoisocaproic acid _R2	0.0004	0.0002	0.0003	0.0003	0.0004	0.0002	0.0002	0.0005	0.0003	0.0002	0.0004	0.0006	0.0009	0.0003	0.0003	0.0005	0.0004	0.0002	0.0004	0.0005	0.0004	0.0003	0.0003	0.0003	0.0006	0.0004	0.0005	0.0001	0.0003	0.0001	0.0003	0.0003	0.0005	0.0004	0.0005	0.0007	0.0006	0.0007	0.0003	0.0004	0.0006	0.0003	0.0003	0.0003	0.0005	0.0004	0.0002	0.0002	0.0004	0.0004	0.0003	0.0004	0.0003	0.0003	0.0004	0.0004	0.0004	0.0004
2-Monostearin trimethylsilyl ether	0.0082	0.0038	0.0074	0.0077	0.0069	0.0046	0.0067	0.0064	0.0067	0.0069	0.0078	0.0102	0.0067	0.0073	0.0049	0.0076	0.0072	0.0034	0.0069	0.0066	0.0077	0.0051	0.0088	0.0060	0.0070	0.0121	0.0087	0.0074	0.0083	0.0052	0.0055	0.0063	0.0069	0.0061	0.0042	0.0069	0.0068	0.0092	0.0074	0.0076	0.0078	0.0048	0.0078	0.0040	0.0083	0.0055	0.0063	0.0073	0.0058	0.0030	0.0034	0.0034	0.0035	0.0037	0.0049	0.0051	0.0051	0.0042
2-Palmitoylglycerol	0.0166	0.0097	0.0162	0.0157	0.0141	0.0102	0.0135	0.0115	0.0127	0.0131	0.0132	0.0162	0.0125	0.0140	0.0100	0.0162	0.0140	0.0080	0.0135	0.0148	0.0145	0.0106	0.0166	0.0135	0.0146	0.0214	0.0175	0.0138	0.0142	0.0097	0.0121	0.0116	0.0138	0.0130	0.0092	0.0144	0.0138	0.0188	0.0145	0.0146	0.0161	0.0100	0.0140	0.0074	0.0146	0.0126	0.0123	0.0149	0.0117	0.0073	0.0076	0.0077	0.0077	0.0080	0.0092	0.0097	0.0093	0.0088
3-indoleacetic acid	0.0002	0.0003	0.0011	0.0002	0.0004	0.0009	0.0007	0.0001	0.0002	0.0002	0.0003	0.0003	0.0045	0.0015	0.0020	0.0004	0.0003	0.0002	0.0056	0.0002	0.0003	0.0011	0.0055	0.0004	0.0006	0.0004	0.0005	0.0003	0.0008	0.0004	0.0006	0.0007	0.0004	0.0004	0.0003	0.0003	0.0005	0.0005	0.0008	0.0006	0.0004	0.0004	0.0004	0.0003	0.0002	0.0001	0.0003	0.0004	0.0005	0.0054	0.0047	0.0050	0.0050	0.0051	0.0056	0.0056	0.0055	0.0053
acetoacetate	0.0271	0.0271	0.0306	0.0252	0.0284	0.0248	0.0283	0.0283	0.0253	0.0268	0.0287	0.0295	0.0261	0.0271	0.0242	0.0224	0.0260	0.0267	0.0268	0.0288	0.0287	0.0284	0.0277	0.0216	0.0299	0.0295	0.0282	0.0324	0.0275	0.0297	0.0279	0.0307	0.0260	0.0295	0.0284	0.0308	0.0286	0.0293	0.0296	0.0271	0.0312	0.0255	0.0259	0.0296	0.0246	0.0267	0.0279	0.0299	0.0281	0.0266	0.0254	0.0249	0.0260	0.0238	0.0277	0.0284	0.0262	0.0265
Aldohexoses	0.0085	0.0089	0.0052	0.0282	0.0118	0.0059	0.0104	0.0104	0.0206	0.0095	0.0118	0.0098	0.0173	0.0090	0.0230	0.0276	0.0097	0.0132	0.0195	0.0130	0.0200	0.0074	0.0172	0.0187	0.0251	0.0130	0.0108	0.0106	0.0243	0.0120	0.0089	0.0194	0.0289	0.0173	0.0098	0.0432	0.0175	0.0148	0.0096	0.0107	0.0084	0.0181	0.0180	0.0134	0.0068	0.0183	0.0102	0.0097	0.0158	0.0095	0.0104	0.0107	0.0101	0.0104	0.0112	0.0111	0.0117	0.0103
alpha tocophereol	0.0045	0.0026	0.0019	0.0030	0.0027	0.0014	0.0017	0.0060	0.0037	0.0038	0.0067	0.0034	0.0037	0.0075	0.0026	0.0033	0.0026	0.0016	0.0030	0.0023	0.0053	0.0036	0.0015	0.0016	0.0038	0.0030	0.0035	0.0061	0.0055	0.0029	0.0019	0.0024	0.0028	0.0029	0.0022	0.0033	0.0033	0.0033	0.0039	0.0040	0.0040	0.0062	0.0074	0.0029	0.0033	0.0031	0.0020	0.0049	0.0028	0.0012	0.0013	0.0015	0.0015	0.0014	0.0018	0.0020	0.0021	0.0018
Aminomalonic acid	0.0016	0.0011	0.0003	0.0034	0.0077	0.0011	0.0081	0.0017	0.0015	0.0011	0.0019	0.0027	0.0043	0.0063	0.0038	0.0034	0.0022	0.0019	0.0021	0.0020	0.0019	0.0016	0.0039	0.0026	0.0095	0.0123	0.0021	0.0028	0.0064	0.0028	0.0085	0.0047	0.0026	0.0039	0.0013	0.0100	0.0087	0.0068	0.0035	0.0036	0.0028	0.0019	0.0024	0.0032	0.0010	0.0022	0.0062	0.0043	0.0019	0.0010	0.0010	0.0011	0.0010	0.0010	0.0013	0.0013	0.0014	0.0012
arabitol	0.0008	0.0004	0.0004	0.0008	0.0006	0.0006	0.0013	0.0007	0.0005	0.0006	0.0006	0.0007	0.0009	0.0007	0.0015	0.0007	0.0005	0.0006	0.0007	0.0005	0.0009	0.0008	0.0017	0.0012	0.0009	0.0007	0.0007	0.0007	0.0010	0.0008	0.0006	0.0008	0.0007	0.0008	0.0005	0.0010	0.0007	0.0008	0.0011	0.0011	0.0006	0.0006	0.0008	0.0006	0.0006	0.0003	0.0006	0.0007	0.0008	0.0006	0.0007	0.0007	0.0007	0.0007	0.0009	0.0008	0.0009	0.0008
Arachidonic acid	0.0005	0.0006	0.0006	0.0005	0.0005	0.0007	0.0006	0.0007	0.0007	0.0006	0.0008	0.0007	0.0006	0.0008	0.0005	0.0008	0.0008	0.0004	0.0009	0.0005	0.0008	0.0004	0.0008	0.0006	0.0006	0.0004	0.0005	0.0006	0.0009	0.0004	0.0008	0.0003	0.0004	0.0007	0.0004	0.0008	0.0005	0.0005	0.0005	0.0002	0.0008	0.0002	0.0002	0.0006	0.0007	0.0004	0.0008	0.0004	0.0003	0.0003	0.0003	0.0005	0.0005	0.0005	0.0006	0.0006	0.0005	0.0007
aspartic acid	0.0006	0.0006	0.0004	0.0003	0.0004	0.0003	0.0001	0.0003	0.0004	0.0006	0.0005	0.0004	0.0008	0.0003	0.0009	0.0001	0.0001	0.0008	0.0003	0.0006	0.0003	0.0005	0.0004	0.0003	0.0001	0.0003	0.0003	0.0008	0.0003	0.0009	0.0003	0.0006	0.0003	0.0006	0.0005	0.0001	0.0007	0.0001	0.0004	0.0004	0.0005	0.0001	0.0002	0.0002	0.0002	0.0006	0.0004	0.0001	0.0008	0.0005	0.0004	0.0004	0.0005	0.0005	0.0005	0.0006	0.0006	0.0005
benzoic acid	0.0023	0.0017	0.0021	0.0024	0.0019	0.0017	0.0023	0.0020	0.0023	0.0024	0.0029	0.0020	0.0028	0.0026	0.0023	0.0019	0.0017	0.0022	0.0020	0.0022	0.0024	0.0026	0.0026	0.0018	0.0023	0.0026	0.0020	0.0023	0.0026	0.0023	0.0017	0.0023	0.0026	0.0026	0.0026	0.0019	0.0024	0.0022	0.0023	0.0024	0.0023	0.0026	0.0027	0.0024	0.0017	0.0018	0.0017	0.0019	0.0019	0.0017	0.0019	0.0018	0.0017	0.0018	0.0019	0.0018	0.0019	0.0019
Bis(trimethylsilyl)monostearin	0.6354	0.4655	0.5385	0.5638	0.5211	0.4956	0.8541	0.4934	0.5543	0.5779	0.5760	0.7297	0.5847	0.5897	0.7567	0.5603	0.5436	0.6140	0.5434	0.5888	0.5722	0.5800	0.6744	0.5235	0.5507	0.8057	0.6810	0.6543	0.6534	0.9172	0.5080	0.5856	0.7044	0.6070	0.6024	0.4943	0.6596	0.6433	0.5809	0.5700	0.6587	0.4228	0.5643	0.3705	0.5602	0.6167	0.5298	0.5529	0.5945	0.4575	0.4830	0.4752	0.4786	0.4872	0.5355	0.5635	0.5573	0.5194
caprylic acid	0.0003	0.0001	0.0003	0.0003	0.0003	0.0003	0.0003	0.0002	0.0003	0.0003	0.0005	0.0002	0.0004	0.0004	0.0003	0.0002	0.0002	0.0003	0.0003	0.0003	0.0004	0.0003	0.0001	0.0003	0.0003	0.0003	0.0001	0.0003	0.0005	0.0004	0.0001	0.0003	0.0003	0.0003	0.0003	0.0002	0.0003	0.0002	0.0003	0.0004	0.0004	0.0003	0.0003	0.0003	0.0002	0.0003	0.0001	0.0001	0.0002	0.0002	0.0002	0.0001	0.0001	0.0001	0.0002	0.0002	0.0002	0.0002
Cetohexoses	1.2351	1.3290	1.7672	0.9048	0.9546	0.9599	0.5834	1.0914	1.4666	1.2855	1.4562	1.0110	1.5842	0.9988	1.9392	0.7161	1.4624	1.6994	1.0732	1.1762	1.3016	1.7434	1.4328	1.2722	0.9731	0.7126	0.5665	1.2443	0.9158	1.9843	1.1971	1.6262	1.6495	1.0854	1.2862	1.1588	1.2940	0.8737	1.2028	1.2090	1.7369	0.9392	0.9735	0.5943	0.7833	1.3238	0.9144	0.5802	1.8219	1.4838	1.4984	1.5169	1.4941	1.5142	1.5186	1.5402	1.5390	1.4998
cholesterol	0.0558	0.0445	0.0413	0.0410	0.0406	0.0323	0.0345	0.0538	0.0539	0.0472	0.0547	0.0546	0.0414	0.0630	0.0334	0.0502	0.0469	0.0278	0.0361	0.0334	0.0590	0.0509	0.0301	0.0330	0.0509	0.0345	0.0388	0.0715	0.0684	0.0354	0.0420	0.0364	0.0427	0.0409	0.0399	0.0481	0.0484	0.0471	0.0449	0.0435	0.0517	0.0471	0.0515	0.0304	0.0401	0.0430	0.0406	0.0498	0.0421	0.0327	0.0328	0.0324	0.0310	0.0307	0.0351	0.0412	0.0346	0.0361
citric acid	0.0005	0.0016	0.0004	0.0022	0.0028	0.0007	0.0026	0.0011	0.0010	0.0012	0.0036	0.0011	0.0026	0.0025	0.0022	0.0014	0.0016	0.0013	0.0018	0.0014	0.0012	0.0032	0.0027	0.0016	0.0009	0.0045	0.0014	0.0022	0.0060	0.0037	0.0014	0.0019	0.0015	0.0021	0.0015	0.0014	0.0023	0.0017	0.0025	0.0010	0.0013	0.0020	0.0006	0.0023	0.0014	0.0005	0.0020	0.0014	0.0044	0.0005	0.0005	0.0005	0.0005	0.0005	0.0008	0.0008	0.0010	0.0006
C Methyl Docosanoate	0.0010	0.0006	0.0007	0.0009	0.0010	0.0009	0.0008	0.0011	0.0012	0.0011	0.0010	0.0011	0.0011	0.0008	0.0008	0.0009	0.0007	0.0009	0.0009	0.0010	0.0010	0.0009	0.0008	0.0008	0.0010	0.0009	0.0009	0.0010	0.0008	0.0008	0.0006	0.0014	0.0007	0.0008	0.0010	0.0009	0.0008	0.0008	0.0010	0.0009	0.0011	0.0010	0.0008	0.0009	0.0008	0.0010	0.0008	0.0007	0.0010	0.0006	0.0006	0.0006	0.0007	0.0007	0.0010	0.0009	0.0008	0.0008
C Methyl Eicosanoate	0.0108	0.0080	0.0100	0.0109	0.0103	0.0089	0.0098	0.0110	0.0109	0.0109	0.0113	0.0119	0.0110	0.0099	0.0091	0.0100	0.0104	0.0087	0.0100	0.0106	0.0111	0.0103	0.0090	0.0107	0.0108	0.0109	0.0107	0.0110	0.0102	0.0100	0.0091	0.0109	0.0108	0.0111	0.0092	0.0103	0.0111	0.0107	0.0112	0.0113	0.0095	0.0109	0.0115	0.0112	0.0108	0.0099	0.0103	0.0102	0.0100	0.0073	0.0077	0.0080	0.0075	0.0076	0.0097	0.0102	0.0105	0.0094
Creatinine	0.0105	0.0060	0.0057	0.0088	0.0107	0.0070	0.0069	0.0080	0.0067	0.0065	0.0080	0.0054	0.0118	0.0053	0.0082	0.0065	0.0066	0.0087	0.0070	0.0070	0.0067	0.0108	0.0084	0.0121	0.0065	0.0074	0.0051	0.0060	0.0062	0.0071	0.0105	0.0090	0.0097	0.0069	0.0094	0.0080	0.0112	0.0102	0.0098	0.0090	0.0042	0.0047	0.0053	0.0026	0.0050	0.0069	0.0074	0.0052	0.0076	0.0084	0.0086	0.0089	0.0087	0.0090	0.0097	0.0103	0.0102	0.0088
DL-glyceraldehyde	0.0011	0.0016	0.0013	0.0010	0.0016	0.0014	0.0007	0.0011	0.0013	0.0011	0.0011	0.0012	0.0024	0.0008	0.0020	0.0007	0.0013	0.0017	0.0006	0.0009	0.0013	0.0016	0.0016	0.0010	0.0012	0.0008	0.0005	0.0009	0.0009	0.0013	0.0013	0.0013	0.0014	0.0008	0.0014	0.0015	0.0015	0.0005	0.0007	0.0002	0.0012	0.0004	0.0001	0.0003	0.0004	0.0014	0.0008	0.0006	0.0021	0.0014	0.0014	0.0014	0.0012	0.0013	0.0017	0.0016	0.0015	0.0015
DL-isoleucine	0.0269	0.0262	0.0220	0.0170	0.0288	0.0274	0.0104	0.0217	0.0273	0.0250	0.0285	0.0283	0.0495	0.0165	0.0323	0.0145	0.0273	0.0297	0.0142	0.0208	0.0266	0.0298	0.0299	0.0206	0.0208	0.0159	0.0105	0.0185	0.0249	0.0267	0.0172	0.0258	0.0302	0.0156	0.0278	0.0257	0.0299	0.0152	0.0208	0.0187	0.0330	0.0117	0.0091	0.0157	0.0075	0.0272	0.0127	0.0151	0.0400	0.0246	0.0252	0.0262	0.0249	0.0253	0.0283	0.0289	0.0283	0.0262
DL-p-hydroxyphenyllactic acid 	0.0052	0.0043	0.0022	0.0019	0.0022	0.0034	0.0013	0.0018	0.0030	0.0034	0.0047	0.0016	0.0046	0.0014	0.0041	0.0017	0.0040	0.0038	0.0022	0.0021	0.0026	0.0054	0.0037	0.0033	0.0024	0.0017	0.0032	0.0018	0.0019	0.0041	0.0030	0.0040	0.0031	0.0017	0.0028	0.0025	0.0029	0.0015	0.0035	0.0099	0.0089	0.0004	0.0067	0.0016	0.0015	0.0107	0.0021	0.0040	0.0052	0.0023	0.0038	0.0041	0.0039	0.0031	0.0036	0.0038	0.0038	0.0028
D-threitol	0.0014	0.0009	0.0011	0.0012	0.0013	0.0012	0.0023	0.0012	0.0011	0.0010	0.0012	0.0013	0.0016	0.0013	0.0019	0.0015	0.0013	0.0011	0.0018	0.0010	0.0017	0.0015	0.0029	0.0015	0.0015	0.0013	0.0013	0.0011	0.0016	0.0012	0.0014	0.0016	0.0016	0.0015	0.0009	0.0013	0.0012	0.0016	0.0016	0.0016	0.0011	0.0014	0.0015	0.0013	0.0012	0.0009	0.0011	0.0012	0.0013	0.0014	0.0014	0.0014	0.0014	0.0014	0.0016	0.0016	0.0017	0.0014
fumaric acid	0.0027	0.0030	0.0016	0.0025	0.0022	0.0025	0.0022	0.0030	0.0013	0.0021	0.0037	0.0028	0.0027	0.0016	0.0023	0.0016	0.0022	0.0028	0.0023	0.0029	0.0032	0.0029	0.0031	0.0023	0.0018	0.0018	0.0012	0.0030	0.0016	0.0029	0.0019	0.0022	0.0025	0.0021	0.0021	0.0021	0.0032	0.0015	0.0028	0.0026	0.0019	0.0024	0.0030	0.0011	0.0005	0.0023	0.0015	0.0020	0.0034	0.0025	0.0024	0.0025	0.0024	0.0024	0.0028	0.0027	0.0026	0.0024
glucoheptonic acid	0.0051	0.0046	0.0023	0.0050	0.0048	0.0041	0.0075	0.0042	0.0039	0.0035	0.0037	0.0036	0.0052	0.0025	0.0072	0.0066	0.0052	0.0060	0.0055	0.0033	0.0051	0.0052	0.0089	0.0043	0.0059	0.0045	0.0042	0.0040	0.0053	0.0040	0.0048	0.0057	0.0061	0.0051	0.0045	0.0059	0.0046	0.0046	0.0060	0.0061	0.0054	0.0047	0.0050	0.0049	0.0036	0.0031	0.0040	0.0042	0.0048	0.0042	0.0043	0.0045	0.0042	0.0043	0.0047	0.0046	0.0044	0.0044
gluconic acid lactone	0.0036	0.0017	0.0024	0.0158	0.0001	0.0025	0.0020	0.0030	0.0086	0.0003	0.0016	0.0006	0.0048	0.0010	0.0097	0.0171	0.0032	0.0041	0.0010	0.0078	0.0099	0.0018	0.0038	0.0069	0.0120	0.0027	0.0015	0.0028	0.0128	0.0017	0.0031	0.0071	0.0167	0.0040	0.0042	0.0267	0.0049	0.0029	0.0025	0.0030	0.0029	0.0044	0.0049	0.0005	0.0015	0.0101	0.0007	0.0010	0.0032	0.0022	0.0020	0.0021	0.0019	0.0022	0.0022	0.0023	0.0021	0.0024
glyceric acid	0.0010	0.0010	0.0004	0.0015	0.0011	0.0005	0.0019	0.0011	0.0008	0.0010	0.0011	0.0014	0.0012	0.0008	0.0018	0.0012	0.0010	0.0011	0.0013	0.0007	0.0009	0.0009	0.0019	0.0011	0.0011	0.0018	0.0013	0.0009	0.0015	0.0009	0.0006	0.0010	0.0013	0.0012	0.0009	0.0009	0.0013	0.0011	0.0008	0.0008	0.0011	0.0013	0.0015	0.0010	0.0012	0.0012	0.0014	0.0013	0.0014	0.0008	0.0008	0.0007	0.0008	0.0008	0.0009	0.0010	0.0009	0.0009
glycerol	0.0385	0.0229	0.0337	0.0253	0.0370	0.0236	0.0502	0.0243	0.0277	0.0230	0.0529	0.0365	0.0274	0.0299	0.0516	0.0406	0.0377	0.0350	0.0432	0.0216	0.0339	0.0357	0.0444	0.0447	0.0328	0.0433	0.0340	0.0278	0.0403	0.0560	0.0300	0.0288	0.0305	0.0377	0.0233	0.0177	0.0257	0.0256	0.0344	0.0339	0.0277	0.0254	0.0260	0.0181	0.0209	0.0337	0.0231	0.0269	0.0244	0.0288	0.0281	0.0300	0.0290	0.0293	0.0305	0.0308	0.0316	0.0297
glycine	0.0054	0.0046	0.0022	0.0048	0.0120	0.0039	0.0044	0.0030	0.0096	0.0045	0.0036	0.0027	0.0116	0.0062	0.0266	0.0058	0.0093	0.0073	0.0050	0.0030	0.0074	0.0111	0.0077	0.0058	0.0143	0.0054	0.0032	0.0132	0.0051	0.0127	0.0083	0.0157	0.0099	0.0060	0.0049	0.0109	0.0243	0.0094	0.0056	0.0053	0.0132	0.0025	0.0028	0.0079	0.0051	0.0049	0.0109	0.0032	0.0081	0.0051	0.0052	0.0054	0.0052	0.0051	0.0058	0.0057	0.0057	0.0054
Glycine_ N-(trimethylsilyl)-_ trimethylsilyl ester	0.0087	0.0271	0.0133	0.0064	0.0458	0.0105	0.0084	0.0069	0.0125	0.0064	0.0061	0.0143	0.0205	0.0311	0.0401	0.0072	0.0083	0.0225	0.0009	0.0120	0.0097	0.0467	0.0236	0.0051	0.0168	0.0208	0.0018	0.0114	0.0060	0.0473	0.0277	0.0086	0.0060	0.0053	0.0217	0.0169	0.0180	0.0019	0.0068	0.0012	0.0117	0.0005	0.0004	0.0025	0.0023	0.0109	0.0202	0.0024	0.0415	0.0238	0.0253	0.0277	0.0246	0.0249	0.0260	0.0270	0.0260	0.0227
glycolic acid	0.0016	0.0032	0.0027	0.0021	0.0033	0.0014	0.0047	0.0030	0.0027	0.0025	0.0042	0.0038	0.0040	0.0036	0.0063	0.0048	0.0032	0.0046	0.0044	0.0035	0.0032	0.0034	0.0043	0.0022	0.0017	0.0027	0.0021	0.0030	0.0039	0.0049	0.0033	0.0039	0.0038	0.0033	0.0043	0.0020	0.0047	0.0034	0.0029	0.0030	0.0033	0.0031	0.0031	0.0031	0.0043	0.0025	0.0016	0.0021	0.0028	0.0031	0.0037	0.0034	0.0030	0.0033	0.0033	0.0034	0.0034	0.0037
iminodiacetic acid 	0.0032	0.0038	0.0069	0.0036	0.0048	0.0029	0.0035	0.0050	0.0066	0.0045	0.0080	0.0043	0.0070	0.0056	0.0092	0.0056	0.0076	0.0079	0.0047	0.0051	0.0058	0.0116	0.0035	0.0040	0.0007	0.0034	0.0023	0.0066	0.0075	0.0124	0.0042	0.0117	0.0082	0.0052	0.0082	0.0008	0.0083	0.0042	0.0053	0.0035	0.0069	0.0023	0.0024	0.0071	0.0075	0.0027	0.0024	0.0024	0.0062	0.0057	0.0051	0.0053	0.0049	0.0049	0.0054	0.0056	0.0058	0.0054
L-alanine	0.0337	0.0853	0.0620	0.0363	0.1027	0.0644	0.0344	0.0416	0.0443	0.0325	0.0447	0.0641	0.1324	0.0660	0.1277	0.0568	0.0421	0.1006	0.0219	0.0643	0.0369	0.1161	0.1171	0.0334	0.0597	0.0574	0.0202	0.0244	0.0498	0.1322	0.0932	0.0490	0.0349	0.0555	0.1005	0.0382	0.0333	0.0264	0.0269	0.0178	0.0702	0.0146	0.0110	0.0355	0.0208	0.0897	0.0420	0.0293	0.1624	0.0853	0.0941	0.0985	0.0931	0.0930	0.1021	0.1045	0.1021	0.0939
lauric acid	0.0022	0.0012	0.0019	0.0019	0.0016	0.0015	0.0022	0.0014	0.0018	0.0017	0.0022	0.0023	0.0022	0.0022	0.0017	0.0014	0.0019	0.0016	0.0015	0.0019	0.0020	0.0017	0.0016	0.0020	0.0021	0.0021	0.0014	0.0017	0.0031	0.0026	0.0012	0.0017	0.0015	0.0021	0.0015	0.0016	0.0020	0.0017	0.0019	0.0018	0.0017	0.0014	0.0020	0.0016	0.0018	0.0018	0.0014	0.0016	0.0017	0.0011	0.0011	0.0014	0.0011	0.0012	0.0015	0.0015	0.0015	0.0014
L-glutamic acid	0.0014	0.0013	0.0013	0.0011	0.0029	0.0020	0.0014	0.0020	0.0010	0.0010	0.0016	0.0026	0.0022	0.0011	0.0014	0.0012	0.0010	0.0018	0.0014	0.0012	0.0006	0.0070	0.0018	0.0031	0.0037	0.0023	0.0006	0.0021	0.0017	0.0006	0.0021	0.0033	0.0040	0.0016	0.0009	0.0009	0.0014	0.0005	0.0010	0.0010	0.0010	0.0001	0.0009	0.0012	0.0005	0.0011	0.0004	0.0008	0.0037	0.0008	0.0010	0.0010	0.0009	0.0009	0.0014	0.0014	0.0014	0.0011
linoleic acid	0.0066	0.0082	0.0089	0.0068	0.0063	0.0068	0.0140	0.0057	0.0087	0.0059	0.0094	0.0091	0.0060	0.0091	0.0071	0.0092	0.0077	0.0067	0.0142	0.0076	0.0101	0.0057	0.0064	0.0079	0.0110	0.0063	0.0042	0.0114	0.0058	0.0117	0.0050	0.0043	0.0052	0.0098	0.0045	0.0054	0.0075	0.0051	0.0086	0.0076	0.0063	0.0018	0.0042	0.0037	0.0037	0.0054	0.0057	0.0030	0.0068	0.0040	0.0063	0.0067	0.0066	0.0072	0.0074	0.0072	0.0076	0.0104
L-(+) lactic acid	0.6831	0.6917	0.7715	0.6914	1.0600	0.6275	0.6302	0.3509	0.3846	0.2223	0.5781	0.4468	0.4668	0.4113	0.4419	0.5090	0.4499	0.3566	0.6344	0.3113	0.2398	0.8066	1.0967	0.7802	0.9465	1.0691	0.7393	0.2667	0.3486	0.2676	0.5048	0.4850	0.4352	0.4481	0.4321	0.4280	0.5964	0.7476	0.4366	0.4306	0.6636	0.4949	0.5008	0.4107	0.5213	0.5599	0.5238	0.7855	0.9360	0.5241	0.5214	0.5436	0.5175	0.5245	0.5373	0.5411	0.5420	0.5454
L-leucine	0.0667	0.0723	0.0596	0.0443	0.0701	0.0614	0.0250	0.0558	0.0590	0.0578	0.0585	0.0639	0.0991	0.0288	0.0744	0.0362	0.0612	0.0760	0.0284	0.0495	0.0670	0.0771	0.0682	0.0488	0.0564	0.0388	0.0232	0.0480	0.0537	0.0657	0.0499	0.0727	0.0813	0.0382	0.0670	0.0637	0.0730	0.0352	0.0468	0.0403	0.0806	0.0270	0.0194	0.0326	0.0169	0.0677	0.0280	0.0353	0.1031	0.0591	0.0622	0.0637	0.0610	0.0622	0.0678	0.0691	0.0694	0.0646
L-methionine	0.0043	0.0027	0.0025	0.0038	0.0039	0.0024	0.0016	0.0037	0.0052	0.0030	0.0040	0.0031	0.0070	0.0022	0.0075	0.0024	0.0044	0.0052	0.0016	0.0031	0.0040	0.0046	0.0034	0.0039	0.0033	0.0032	0.0019	0.0036	0.0025	0.0060	0.0024	0.0062	0.0051	0.0029	0.0038	0.0039	0.0053	0.0022	0.0027	0.0030	0.0015	0.0006	0.0009	0.0031	0.0020	0.0038	0.0024	0.0025	0.0052	0.0029	0.0034	0.0035	0.0033	0.0033	0.0042	0.0045	0.0044	0.0036
L-ornithine	0.0004	0.0004	0.0001	0.0007	0.0008	0.0004	0.0005	0.0002	0.0004	0.0002	0.0001	0.0004	0.0006	0.0002	0.0011	0.0003	0.0006	0.0006	0.0004	0.0002	0.0005	0.0006	0.0007	0.0005	0.0010	0.0006	0.0005	0.0003	0.0003	0.0008	0.0004	0.0007	0.0009	0.0006	0.0001	0.0004	0.0008	0.0004	0.0003	0.0001	0.0002	0.0001	0.0001	0.0007	0.0003	0.0004	0.0004	0.0003	0.0008	0.0001	0.0002	0.0002	0.0002	0.0001	0.0002	0.0002	0.0002	0.0001
L-proline	0.0965	0.0578	0.0604	0.0358	0.0937	0.0509	0.0273	0.0413	0.0660	0.0308	0.0345	0.0579	0.0825	0.0414	0.3067	0.0517	0.0568	0.0738	0.0423	0.0546	0.0581	0.0758	0.1114	0.0694	0.0453	0.0491	0.0210	0.0429	0.0526	0.0789	0.0649	0.0716	0.0732	0.0455	0.0606	0.0540	0.0835	0.0277	0.0354	0.0339	0.0695	0.0160	0.0099	0.0187	0.0124	0.0906	0.0365	0.0374	0.1015	0.0763	0.0794	0.0827	0.0776	0.0786	0.0866	0.0879	0.0869	0.0817
L-serine	0.0130	0.0165	0.0064	0.0141	0.0228	0.0105	0.0064	0.0063	0.0115	0.0110	0.0122	0.0118	0.0172	0.0105	0.0296	0.0086	0.0176	0.0155	0.0064	0.0083	0.0092	0.0158	0.0147	0.0104	0.0203	0.0155	0.0053	0.0124	0.0073	0.0258	0.0120	0.0208	0.0135	0.0085	0.0174	0.0138	0.0282	0.0090	0.0085	0.0074	0.0103	0.0053	0.0045	0.0085	0.0075	0.0142	0.0109	0.0067	0.0188	0.0112	0.0124	0.0130	0.0123	0.0125	0.0143	0.0153	0.0152	0.0128
L-threonine	0.0098	0.0103	0.0040	0.0115	0.0100	0.0084	0.0041	0.0105	0.0117	0.0127	0.0184	0.0075	0.0220	0.0066	0.0341	0.0081	0.0113	0.0149	0.0052	0.0062	0.0077	0.0114	0.0103	0.0107	0.0086	0.0086	0.0049	0.0077	0.0066	0.0138	0.0078	0.0148	0.0116	0.0070	0.0132	0.0107	0.0161	0.0071	0.0098	0.0094	0.0124	0.0052	0.0055	0.0057	0.0059	0.0111	0.0083	0.0059	0.0162	0.0098	0.0101	0.0109	0.0101	0.0106	0.0117	0.0123	0.0124	0.0108
L-tryptophan	0.0158	0.0087	0.0089	0.0054	0.0050	0.0074	0.0051	0.0065	0.0063	0.0087	0.0085	0.0043	0.0096	0.0043	0.0101	0.0058	0.0119	0.0131	0.0063	0.0089	0.0078	0.0163	0.0053	0.0079	0.0091	0.0053	0.0062	0.0051	0.0050	0.0091	0.0086	0.0113	0.0086	0.0052	0.0129	0.0080	0.0101	0.0042	0.0061	0.0084	0.0120	0.0084	0.0027	0.0055	0.0050	0.0139	0.0061	0.0069	0.0106	0.0091	0.0098	0.0111	0.0111	0.0105	0.0120	0.0117	0.0117	0.0097
L-valine	0.0692	0.0943	0.0702	0.0576	0.0985	0.0857	0.0330	0.0682	0.0765	0.0704	0.0834	0.0804	0.1447	0.0427	0.1196	0.0449	0.0799	0.1088	0.0386	0.0541	0.0761	0.1078	0.0917	0.0635	0.0697	0.0448	0.0259	0.0567	0.0674	0.0835	0.0661	0.0781	0.0922	0.0483	0.0803	0.0906	0.0954	0.0344	0.0520	0.0312	0.0875	0.0289	0.0223	0.0381	0.0337	0.0823	0.0438	0.0404	0.1240	0.0797	0.0837	0.0865	0.0824	0.0828	0.0890	0.0906	0.0893	0.0849
malonic acid	0.0001	0.0004	0.0013	0.0002	0.0040	0.0002	0.0026	0.0000	0.0001	0.0001	0.0001	0.0032	0.0070	0.0011	0.0006	0.0002	0.0000	0.0029	0.0001	0.0020	0.0002	0.0010	0.0052	0.0014	0.0003	0.0039	0.0001	0.0001	0.0001	0.0006	0.0017	0.0001	0.0001	0.0002	0.0009	0.0002	0.0000	0.0000	0.0001	0.0001	0.0001	0.0001	0.0000	0.0011	0.0000	0.0029	0.0057	0.0001	0.0006	0.0004	0.0004	0.0005	0.0005	0.0005	0.0007	0.0008	0.0005	0.0007
methylmalonic acid	0.0065	0.0077	0.0083	0.0068	0.0069	0.0053	0.0073	0.0074	0.0052	0.0047	0.0052	0.0072	0.0064	0.0062	0.0072	0.0049	0.0057	0.0073	0.0058	0.0077	0.0071	0.0080	0.0071	0.0047	0.0050	0.0079	0.0056	0.0072	0.0054	0.0074	0.0072	0.0076	0.0075	0.0077	0.0076	0.0069	0.0075	0.0070	0.0042	0.0037	0.0049	0.0039	0.0024	0.0041	0.0040	0.0078	0.0061	0.0072	0.0079	0.0077	0.0070	0.0082	0.0070	0.0072	0.0076	0.0075	0.0079	0.0075
myristic acid	0.0044	0.0027	0.0050	0.0039	0.0032	0.0032	0.0061	0.0043	0.0033	0.0036	0.0066	0.0048	0.0040	0.0034	0.0092	0.0042	0.0034	0.0031	0.0040	0.0033	0.0048	0.0042	0.0080	0.0054	0.0052	0.0043	0.0034	0.0040	0.0045	0.0048	0.0028	0.0039	0.0037	0.0043	0.0024	0.0033	0.0046	0.0031	0.0044	0.0041	0.0032	0.0024	0.0038	0.0031	0.0033	0.0039	0.0032	0.0042	0.0041	0.0025	0.0027	0.0027	0.0026	0.0028	0.0033	0.0033	0.0036	0.0033
N-acetyl-D-tryptophan	0.0006	0.0002	0.0006	0.0007	0.0003	0.0006	0.0004	0.0022	0.0002	0.0002	0.0002	0.0004	0.0004	0.0010	0.0003	0.0019	0.0006	0.0001	0.0008	0.0004	0.0004	0.0003	0.0005	0.0005	0.0002	0.0007	0.0005	0.0004	0.0005	0.0005	0.0002	0.0005	0.0004	0.0003	0.0001	0.0002	0.0004	0.0003	0.0020	0.0019	0.0001	0.0004	0.0006	0.0008	0.0002	0.0001	0.0004	0.0004	0.0003	0.0003	0.0003	0.0003	0.0003	0.0004	0.0005	0.0004	0.0005	0.0004
N-methylalanine	0.0076	0.0118	0.0095	0.0072	0.0120	0.0080	0.0080	0.0077	0.0087	0.0086	0.0083	0.0113	0.0133	0.0080	0.0129	0.0086	0.0068	0.0145	0.0063	0.0089	0.0089	0.0112	0.0113	0.0056	0.0091	0.0110	0.0066	0.0072	0.0082	0.0114	0.0114	0.0070	0.0089	0.0073	0.0128	0.0084	0.0075	0.0064	0.0069	0.0065	0.0112	0.0065	0.0067	0.0067	0.0061	0.0113	0.0085	0.0066	0.0114	0.0112	0.0109	0.0118	0.0111	0.0113	0.0122	0.0126	0.0127	0.0118
oleic acid	0.0244	0.0247	0.0346	0.0193	0.0160	0.0290	0.0528	0.0165	0.0245	0.0190	0.0316	0.0240	0.0183	0.0235	0.0217	0.0347	0.0260	0.0244	0.0345	0.0237	0.0366	0.0280	0.0185	0.0359	0.0346	0.0231	0.0108	0.0314	0.0174	0.0318	0.0133	0.0172	0.0186	0.0295	0.0131	0.0139	0.0257	0.0172	0.0268	0.0271	0.0177	0.0083	0.0155	0.0096	0.0091	0.0251	0.0157	0.0097	0.0179	0.0191	0.0208	0.0213	0.0216	0.0219	0.0242	0.0247	0.0244	0.0288
oxalic acid	0.4401	0.6905	0.2145	0.5538	0.4105	0.4468	0.2916	0.5009	0.3588	0.3212	0.4439	0.2941	0.5791	0.4483	0.4614	0.3504	0.5392	0.6038	0.3761	0.5465	0.4489	0.4764	0.4917	0.4667	0.5457	0.3988	0.4268	0.3535	0.3693	0.4706	0.4717	0.3972	0.4415	0.3370	0.3937	0.7683	0.4506	0.3441	0.4622	0.4669	0.4055	0.5120	0.5068	0.2667	0.2750	0.5540	0.5536	0.5089	0.6464	0.4464	0.4487	0.4648	0.4431	0.4505	0.4628	0.4635	0.4656	0.4631
palmitic acid	0.0577	0.0509	0.0661	0.0527	0.0435	0.0588	0.0769	0.0680	0.0661	0.0594	0.0875	0.0746	0.0577	0.0681	0.0601	0.0638	0.0498	0.0490	0.0562	0.0531	0.0781	0.0588	0.0585	0.0620	0.0694	0.0510	0.0504	0.0713	0.0635	0.0582	0.0406	0.0437	0.0478	0.0717	0.0433	0.0464	0.0568	0.0430	0.0705	0.0621	0.0678	0.0373	0.0527	0.0499	0.0344	0.0435	0.0402	0.0283	0.0464	0.0377	0.0425	0.0472	0.0477	0.0491	0.0478	0.0470	0.0479	0.0856
palmitoleic acid	0.0024	0.0021	0.0036	0.0021	0.0018	0.0036	0.0063	0.0024	0.0026	0.0014	0.0043	0.0019	0.0026	0.0020	0.0019	0.0035	0.0026	0.0014	0.0030	0.0020	0.0032	0.0021	0.0016	0.0046	0.0034	0.0025	0.0013	0.0025	0.0011	0.0037	0.0011	0.0014	0.0015	0.0020	0.0009	0.0009	0.0025	0.0015	0.0027	0.0026	0.0016	0.0005	0.0016	0.0008	0.0006	0.0023	0.0014	0.0009	0.0009	0.0014	0.0015	0.0019	0.0016	0.0016	0.0021	0.0022	0.0022	0.0022
p-cresol	0.0036	0.0035	0.0004	0.0034	0.0067	0.0234	0.0020	0.0025	0.0102	0.0136	0.0138	0.0077	0.0229	0.0053	0.0088	0.0036	0.0063	0.0037	0.0032	0.0039	0.0090	0.0143	0.0056	0.0079	0.0023	0.0123	0.0029	0.0077	0.0042	0.0042	0.0065	0.0084	0.0134	0.0056	0.0039	0.0037	0.0046	0.0168	0.0011	0.0010	0.0067	0.0086	0.0094	0.0012	0.0098	0.0095	0.0007	0.0026	0.0082	0.0076	0.0079	0.0080	0.0077	0.0078	0.0084	0.0083	0.0086	0.0085
Phenylalanine	0.0200	0.0147	0.0186	0.0142	0.0180	0.0157	0.0073	0.0154	0.0191	0.0132	0.0150	0.0144	0.0188	0.0102	0.0212	0.0117	0.0175	0.0219	0.0092	0.0162	0.0204	0.0207	0.0141	0.0177	0.0151	0.0124	0.0086	0.0174	0.0155	0.0206	0.0134	0.0262	0.0238	0.0124	0.0173	0.0170	0.0195	0.0113	0.0146	0.0135	0.0193	0.0055	0.0118	0.0151	0.0096	0.0175	0.0095	0.0104	0.0246	0.0134	0.0148	0.0161	0.0148	0.0155	0.0184	0.0193	0.0191	0.0162
phosphoric acid	0.0983	0.1205	0.1164	0.1346	0.1594	0.1007	0.1668	0.1128	0.1047	0.1378	0.1922	0.1033	0.1548	0.1625	0.1484	0.1332	0.1227	0.1537	0.1016	0.1506	0.1183	0.1864	0.1300	0.1304	0.0478	0.2098	0.1153	0.1536	0.2861	0.2368	0.1305	0.1742	0.1541	0.1319	0.1664	0.0480	0.1502	0.1147	0.1308	0.0892	0.1743	0.1317	0.1090	0.1459	0.1359	0.1036	0.1065	0.1262	0.1742	0.0752	0.0757	0.0733	0.0706	0.0711	0.0859	0.0854	0.0836	0.0728
pipecolic acid	0.0006	0.0007	0.0010	0.0010	0.0010	0.0005	0.0005	0.0015	0.0030	0.0005	0.0012	0.0007	0.0020	0.0050	0.0023	0.0012	0.0007	0.0017	0.0047	0.0012	0.0009	0.0010	0.0009	0.0018	0.0006	0.0005	0.0010	0.0005	0.0006	0.0018	0.0007	0.0008	0.0010	0.0004	0.0016	0.0006	0.0007	0.0005	0.0003	0.0002	0.0001	0.0002	0.0001	0.0007	0.0003	0.0007	0.0009	0.0014	0.0011	0.0015	0.0016	0.0016	0.0015	0.0016	0.0018	0.0017	0.0019	0.0016
Purine riboside	0.0002	0.0003	0.0002	0.0005	0.0004	0.0004	0.0002	0.0002	0.0001	0.0001	0.0002	0.0012	0.0008	0.0001	0.0002	0.0003	0.0003	0.0001	0.0004	0.0003	0.0002	0.0001	0.0002	0.0005	0.0009	0.0003	0.0005	0.0001	0.0003	0.0002	0.0002	0.0002	0.0003	0.0006	0.0002	0.0002	0.0002	0.0003	0.0004	0.0000	0.0000	0.0001	0.0000	0.0004	0.0004	0.0001	0.0007	0.0001	0.0001	0.0002	0.0003	0.0001	0.0003	0.0002	0.0003	0.0003	0.0002	0.0002
Pyroglutamic acid	0.0654	0.0917	0.0317	0.0404	0.0698	0.0580	0.0743	0.0472	0.0813	0.0732	0.0679	0.0426	0.0673	0.0491	0.1001	0.0479	0.0505	0.1007	0.0377	0.0369	0.0498	0.0646	0.0826	0.0487	0.0870	0.0753	0.0653	0.0715	0.0767	0.1341	0.0470	0.0656	0.0626	0.0478	0.0431	0.0823	0.0677	0.0480	0.0634	0.0659	0.0762	0.0227	0.0385	0.0643	0.0650	0.0666	0.0620	0.0727	0.1108	0.0869	0.0871	0.0916	0.0880	0.0881	0.1016	0.1037	0.1050	0.0912
pyruvic acid	0.0136	0.0044	0.0141	0.0107	0.0134	0.0109	0.0118	0.0106	0.0143	0.0077	0.0126	0.0095	0.0092	0.0062	0.0094	0.0158	0.0125	0.0093	0.0226	0.0093	0.0086	0.0185	0.0107	0.0252	0.0113	0.0232	0.0083	0.0103	0.0129	0.0114	0.0177	0.0224	0.0188	0.0197	0.0127	0.0097	0.0206	0.0242	0.0129	0.0135	0.0212	0.0146	0.0149	0.0147	0.0232	0.0126	0.0081	0.0096	0.0179	0.0121	0.0123	0.0126	0.0123	0.0126	0.0132	0.0142	0.0129	0.0132
(R)-3-Hydroxybutyric acid	0.0012	0.0010	0.0019	0.0011	0.0018	0.0007	0.0014	0.0014	0.0009	0.0008	0.0016	0.0013	0.0014	0.0019	0.0014	0.0014	0.0011	0.0014	0.0011	0.0012	0.0019	0.0017	0.0016	0.0017	0.0010	0.0009	0.0012	0.0006	0.0011	0.0012	0.0009	0.0009	0.0009	0.0011	0.0014	0.0014	0.0014	0.0017	0.0011	0.0012	0.0019	0.0010	0.0010	0.0010	0.0013	0.0010	0.0014	0.0011	0.0019	0.0012	0.0014	0.0013	0.0012	0.0011	0.0013	0.0013	0.0014	0.0012
ribose	0.0004	0.0001	0.0003	0.0004	0.0003	0.0002	0.0002	0.0002	0.0002	0.0003	0.0003	0.0004	0.0005	0.0003	0.0006	0.0004	0.0002	0.0002	0.0004	0.0003	0.0003	0.0004	0.0004	0.0005	0.0004	0.0004	0.0003	0.0003	0.0006	0.0004	0.0002	0.0004	0.0005	0.0004	0.0002	0.0006	0.0004	0.0003	0.0004	0.0004	0.0003	0.0003	0.0003	0.0003	0.0002	0.0005	0.0002	0.0002	0.0004	0.0003	0.0003	0.0003	0.0003	0.0003	0.0003	0.0003	0.0004	0.0003
sarcosine	0.0027	0.0032	0.0029	0.0026	0.0031	0.0045	0.0047	0.0028	0.0029	0.0024	0.0023	0.0044	0.0034	0.0037	0.0030	0.0034	0.0022	0.0033	0.0023	0.0032	0.0029	0.0031	0.0033	0.0021	0.0062	0.0032	0.0028	0.0026	0.0038	0.0034	0.0032	0.0031	0.0026	0.0030	0.0034	0.0040	0.0026	0.0023	0.0026	0.0027	0.0027	0.0031	0.0028	0.0039	0.0026	0.0035	0.0033	0.0043	0.0031	0.0029	0.0029	0.0031	0.0029	0.0029	0.0031	0.0032	0.0032	0.0031
stearic acid	0.0237	0.0182	0.0211	0.0246	0.0170	0.0210	0.0263	0.0256	0.0274	0.0260	0.0345	0.0309	0.0243	0.0265	0.0259	0.0211	0.0180	0.0191	0.0212	0.0217	0.0321	0.0228	0.0260	0.0207	0.0254	0.0191	0.0295	0.0293	0.0277	0.0221	0.0171	0.0195	0.0209	0.0271	0.0172	0.0211	0.0261	0.0177	0.0281	0.0259	0.0283	0.0182	0.0238	0.0240	0.0177	0.0172	0.0189	0.0139	0.0186	0.0275	0.0178	0.0177	0.0170	0.0169	0.0181	0.0173	0.0174	0.0286
threose	0.0023	0.0011	0.0008	0.0018	0.0011	0.0009	0.0006	0.0011	0.0009	0.0011	0.0011	0.0018	0.0027	0.0008	0.0017	0.0013	0.0006	0.0014	0.0014	0.0013	0.0008	0.0009	0.0010	0.0016	0.0024	0.0017	0.0010	0.0014	0.0009	0.0012	0.0009	0.0018	0.0011	0.0029	0.0011	0.0018	0.0020	0.0013	0.0013	0.0013	0.0012	0.0012	0.0012	0.0008	0.0015	0.0019	0.0010	0.0004	0.0013	0.0011	0.0012	0.0011	0.0012	0.0012	0.0014	0.0014	0.0014	0.0013
trans-4-hydroxy-L-proline	0.0024	0.0061	0.0023	0.0026	0.0104	0.0041	0.0016	0.0033	0.0026	0.0007	0.0024	0.0021	0.0070	0.0032	0.0066	0.0042	0.0036	0.0040	0.0029	0.0019	0.0024	0.0030	0.0063	0.0037	0.0014	0.0013	0.0021	0.0020	0.0015	0.0051	0.0018	0.0037	0.0023	0.0011	0.0018	0.0018	0.0094	0.0015	0.0010	0.0011	0.0006	0.0004	0.0006	0.0027	0.0055	0.0012	0.0013	0.0027	0.0062	0.0032	0.0035	0.0036	0.0034	0.0034	0.0042	0.0042	0.0041	0.0035
tyrosine	0.0165	0.0157	0.0144	0.0131	0.0167	0.0187	0.0078	0.0170	0.0192	0.0131	0.0199	0.0198	0.0308	0.0132	0.0199	0.0132	0.0198	0.0291	0.0089	0.0156	0.0278	0.0241	0.0172	0.0202	0.0204	0.0154	0.0045	0.0199	0.0187	0.0196	0.0162	0.0277	0.0270	0.0176	0.0155	0.0178	0.0255	0.0107	0.0170	0.0014	0.0163	0.0062	0.0006	0.0177	0.0081	0.0075	0.0113	0.0040	0.0228	0.0115	0.0132	0.0135	0.0130	0.0131	0.0182	0.0196	0.0199	0.0174
urea	1.7411	1.4496	1.3891	2.0523	1.5663	1.5139	2.5217	1.5005	1.7386	2.1456	1.4314	1.2751	2.3686	0.9304	2.5974	1.5489	1.2546	3.3629	2.1268	1.3944	1.8697	1.9845	2.9602	2.2212	1.3023	1.2108	1.5426	1.4867	2.0307	0.8768	1.8708	2.0309	2.1983	2.0416	1.4030	1.7878	1.9848	1.3172	1.2122	1.1430	1.6446	1.8315	1.9630	1.3227	2.7948	1.9388	1.0919	1.4831	1.3667	1.7237	1.7539	1.8036	1.7485	1.7661	1.8541	1.8860	1.8828	1.8071
xylitol	0.0008	0.0004	0.0004	0.0008	0.0006	0.0006	0.0013	0.0007	0.0005	0.0006	0.0006	0.0007	0.0009	0.0007	0.0015	0.0007	0.0005	0.0006	0.0007	0.0005	0.0009	0.0008	0.0017	0.0012	0.0009	0.0007	0.0007	0.0007	0.0010	0.0008	0.0006	0.0008	0.0007	0.0008	0.0005	0.0010	0.0007	0.0008	0.0011	0.0011	0.0006	0.0006	0.0008	0.0006	0.0006	0.0003	0.0006	0.0007	0.0008	0.0006	0.0007	0.0007	0.0007	0.0007	0.0009	0.0008	0.0009	0.0008
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	pubchem_id	inchi_key	kegg_id	other_id	other_id_type	ri	ri_type	moverz_quant	
1-Monomyristin						21.932953		343.3000	
1-Monopalmitin trimethylsilyl ether						23.4613		371.3000	
2-hydroxybutyric acid						7.7875824		131.1000	
2-Hydroxyvaleric acid						8.354334		145.1000	
2-Ketobutyric acid						7.415		188.1000	
2-ketoisocaproic acid _R1						8.444		188.1000	
2-ketoisocaproic acid _R2						8.8668		200.1000	
2-Monostearin trimethylsilyl ether						24.6293		218.1000	
2-Palmitoylglycerol						23.195		218.1000	
3-indoleacetic acid						17.977		319.2000	
acetoacetate						7.518		89.1000	
Aldohexoses						12.5432		165.345	
alpha tocophereol						27.428198		502.5000	
Aminomalonic acid						12.5986		218.1000	
arabitol						15.698		217.1000	
Arachidonic acid						21.684444		91.1000	
aspartic acid						11.774		160.1000	
benzoic acid						9.499		179.1000	
Bis(trimethylsilyl)monostearin						24.889301		399.4000	
caprylic acid						9.698		201.2000	
Cetohexoses						10.3423		134.545	
cholesterol						27.598877		329.4000	
citric acid						16.707333		273.1000	
C Methyl Docosanoate						22.918428		74.1000	
C Methyl Eicosanoate						21.280508		74.1000	
Creatinine						13.691222		115.1000	
DL-glyceraldehyde						9.105		133.1000	
DL-isoleucine						8.48		86.1000	
DL-p-hydroxyphenyllactic acid 						17.31		179.1000	
D-threitol						13.1392		217.1000	
fumaric acid						10.871483		245.2000	
glucoheptonic acid						19.54		217.1000	
gluconic acid lactone						17.31		217.1000	
glyceric acid						10.7526		189.1000	
glycerol						9.9594		205.1000	
glycine						10.4096		174.1000	
Glycine, N-(trimethylsilyl)-, trimethylsilyl ester						7.643		102.1000	
glycolic acid						6.9870934		147.1000	
iminodiacetic acid 						12.4376		160.1000	
L-alanine						7.4131		116.2000	
lauric acid						14.652862		257.2000	
L-glutamic acid						14.39		246.2000	
linoleic acid						20.304		75.1000	
L-(+) lactic acid						6.7719		147.1000	
L-leucine						8.165		86.1000	
L-methionine						13.184386		176.1000	
L-ornithine						16.642		142.1000	
L-proline						8.462		70.1000	
L-serine						9.682		132.1000	
L-threonine						10.22		117.1000	
L-tryptophan						20.435		202.1000	
L-valine						7.146		72.1000	
malonic acid						8.91		147.1000	
methylmalonic acid						9.04		147.1000	
myristic acid						16.79697		117.1000	
N-acetyl-D-tryptophan						19.261		202.1000	
N-methylalanine						8.4496		130.2000	
oleic acid						20.345898		339.3000	
oxalic acid						7.983		147.1000	
palmitic acid						18.757418		313.3000	
palmitoleic acid						18.576725		311.3000	
p-cresol						8.1101		165.1000	
Phenylalanine						13.5005		120.1000	
phosphoric acid						9.972053		299.1000	
pipecolic acid						11.1944		156.1000	
Purine riboside						21.578		217.1000	
Pyroglutamic acid						13.227168		156.1000	
pyruvic acid						6.587		174.1000	
(R)-3-Hydroxybutyric acid						8.3501		147.1000	
ribose						15.036		103.1000	
sarcosine						7.8234		218.2000	
stearic acid						20.559748		341.0000	
threose						12.4385		205.2000	
trans-4-hydroxy-L-proline						13.306333		230.2000	
tyrosine						17.887936		218.1000	
urea						9.412848		147.1000	
xylitol						15.706668		217.1000	
METABOLITES_END
#END