#METABOLOMICS WORKBENCH tcavallo_20160616_060321 DATATRACK_ID:648 STUDY_ID:ST000416 ANALYSIS_ID:AN000658 PROJECT_ID:PR000325
VERSION             	1
CREATED_ON             	July 12, 2016, 12:06 pm
#PROJECT
PR:PROJECT_TITLE                 	Armpit Biodiversity Metabolites and Odors
PR:PROJECT_TYPE                  	Metabolome Evaluation
PR:PROJECT_SUMMARY               	Diverse communities of microscopic organisms (microbiota) live on the skin, and
PR:PROJECT_SUMMARY               	their collective genomes are referred to as the skin microbiome. The skin
PR:PROJECT_SUMMARY               	microbiota aid in the skin’s barrier function and help mature our immune
PR:PROJECT_SUMMARY               	system as well as produce odor by metabolizing sweat and other secretions
PR:PROJECT_SUMMARY               	produced by our bodies. Only now with the advancement of high throughput
PR:PROJECT_SUMMARY               	sequencing technologies has it become possible to sample the diversity of the
PR:PROJECT_SUMMARY               	microbiota that inhabits the outer surface of the body. This project will sample
PR:PROJECT_SUMMARY               	DNA from microbes (single celled organisms) that live on the human skin,
PR:PROJECT_SUMMARY               	investigate microbial gene regulation, skin surface metabolites, microbial odor
PR:PROJECT_SUMMARY               	production, and begin to assess the human perception of pleasantness of these
PR:PROJECT_SUMMARY               	microbial associated odors.
PR:INSTITUTE                     	North Carolina Museum of Natural Sciences
PR:DEPARTMENT                    	Natural Research Center
PR:LABORATORY                    	Genomics & Microbiology Research Laboratory
PR:LAST_NAME                     	Horvath
PR:FIRST_NAME                    	Julie
PR:ADDRESS                       	121 W Jones Street, Raleigh, NC
PR:EMAIL                         	julie.horvath@naturalsciences.org
PR:PHONE                         	919-707-8242
#STUDY
ST:STUDY_TITLE                   	Armpit Biodiversity Metabolites and Odors
ST:STUDY_TYPE                    	Timecourse - 1 Day, 4 Day - No Deodorant/Antiperspirant, Deodorant,
ST:STUDY_TYPE                    	Antiperspirant
ST:STUDY_SUMMARY                 	The skin microbiota aid in the skin’s barrier function and help mature our
ST:STUDY_SUMMARY                 	immune system as well as produce odor by metabolizing sweat and other secretions
ST:STUDY_SUMMARY                 	produced by our bodies. Only now with the advancement of high throughput
ST:STUDY_SUMMARY                 	sequencing technologies has it become possible to sample the diversity of the
ST:STUDY_SUMMARY                 	microbiota that inhabits the outer surface of the body. This project will sample
ST:STUDY_SUMMARY                 	DNA from microbes (single celled organisms) that live on the human skin,
ST:STUDY_SUMMARY                 	investigate microbial gene regulation, skin surface metabolites, microbial odor
ST:STUDY_SUMMARY                 	production, and begin to assess the human perception of pleasantness of these
ST:STUDY_SUMMARY                 	microbial associated odors.
ST:INSTITUTE                     	RTI International
ST:DEPARTMENT                    	RCMRC
ST:LAST_NAME                     	Sumner
ST:FIRST_NAME                    	Susan
ST:ADDRESS                       	3040 E Cornwallis Road, Research Triangle Park, NC 27709
ST:EMAIL                         	ssumner@rti.org
ST:PHONE                         	919-541-7479
ST:NUM_GROUPS                    	3
ST:TOTAL_SUBJECTS                	23
ST:NUM_MALES                     	32
ST:NUM_FEMALES                   	60
#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]Additional sample data
SUBJECT_SAMPLE_FACTORS           	-	S_85	Treatment:Day4_noproduct | Age Range:30-50 | Gender:Female	Group=No product; Data File=151028ajdssa09
SUBJECT_SAMPLE_FACTORS           	-	S_8	Treatment:Day4_noproduct | Age Range:>50 | Gender:Male	Group=No product; Data File=151028ajdssa10
SUBJECT_SAMPLE_FACTORS           	-	S_62	Treatment:Day4_antiperspirant | Age Range:30-50 | Gender:Male	Group=Antiperspirant; Data File=151028ajdssa11
SUBJECT_SAMPLE_FACTORS           	-	S_3	Treatment:Day4_noproduct | Age Range:>50 | Gender:Female	Group=No product; Data File=151028ajdssa12
SUBJECT_SAMPLE_FACTORS           	-	S_9	Treatment:Day1_antiperspirant | Age Range:<30 | Gender:Female	Group=Antiperspirant; Data File=151028ajdssa13
SUBJECT_SAMPLE_FACTORS           	-	S_37	Treatment:Day1_noproduct | Age Range:30-50 | Gender:Female	Group=No product; Data File=151028ajdssa14
SUBJECT_SAMPLE_FACTORS           	-	S_16	Treatment:Day4_noproduct | Age Range:<30 | Gender:Female	Group=No product; Data File=151028ajdssa16
SUBJECT_SAMPLE_FACTORS           	-	S_41	Treatment:Day1_deodorant | Age Range:>50 | Gender:Male	Group=Deodorant; Data File=151028ajdssa17
SUBJECT_SAMPLE_FACTORS           	-	S_72	Treatment:Day1_antiperspirant | Age Range:<30 | Gender:Female	Group=Antiperspirant; Data File=151028ajdssa18
SUBJECT_SAMPLE_FACTORS           	-	S_35	Treatment:Day4_antiperspirant | Age Range:30-50 | Gender:Female	Group=Antiperspirant; Data File=151028ajdssa19
SUBJECT_SAMPLE_FACTORS           	-	S_68	Treatment:Day1_antiperspirant | Age Range:<30 | Gender:Female	Group=Antiperspirant; Data File=151028ajdssa20
SUBJECT_SAMPLE_FACTORS           	-	S_51	Treatment:Day4_noproduct | Age Range:30-50 | Gender:Female	Group=No product; Data File=151028ajdssa21
SUBJECT_SAMPLE_FACTORS           	-	S_5	Treatment:Day1_noproduct | Age Range:>50 | Gender:Male	Group=No product; Data File=151028ajdssa23
SUBJECT_SAMPLE_FACTORS           	-	S_94	Treatment:Day4_deodorant | Age Range:<30 | Gender:Male	Group=Deodorant; Data File=151028ajdssa24
SUBJECT_SAMPLE_FACTORS           	-	S_46	Treatment:Day1_antiperspirant | Age Range:30-50 | Gender:Female	Group=Antiperspirant; Data File=151028ajdssa25
SUBJECT_SAMPLE_FACTORS           	-	S_31	Treatment:Day4_antiperspirant | Age Range:30-50 | Gender:Female	Group=Antiperspirant; Data File=151028ajdssa26
SUBJECT_SAMPLE_FACTORS           	-	S_18	Treatment:Day1_deodorant | Age Range:<30 | Gender:Female	Group=Deodorant; Data File=151028ajdssa27
SUBJECT_SAMPLE_FACTORS           	-	S_42	Treatment:Day1_deodorant | Age Range:>50 | Gender:Male	Group=Deodorant; Data File=151028ajdssa28
SUBJECT_SAMPLE_FACTORS           	-	S_38	Treatment:Day1_noproduct | Age Range:30-50 | Gender:Female	Group=No product; Data File=151028ajdssa30
SUBJECT_SAMPLE_FACTORS           	-	S_64	Treatment:Day1_antiperspirant | Age Range:30-50 | Gender:Male	Group=Antiperspirant; Data File=151028ajdssa31
SUBJECT_SAMPLE_FACTORS           	-	S_44	Treatment:Day4_deodorant | Age Range:>50 | Gender:Male	Group=Deodorant; Data File=151028ajdssa32
SUBJECT_SAMPLE_FACTORS           	-	S_50	Treatment:Day1_noproduct | Age Range:30-50 | Gender:Female	Group=No product; Data File=151028ajdssa33
SUBJECT_SAMPLE_FACTORS           	-	S_90	Treatment:Day4_deodorant | Age Range:30-50 | Gender:Male	Group=Deodorant; Data File=151028ajdssa34
SUBJECT_SAMPLE_FACTORS           	-	S_17	Treatment:Day1_deodorant | Age Range:<30 | Gender:Female	Group=Deodorant; Data File=151028ajdssa35
SUBJECT_SAMPLE_FACTORS           	-	S_61	Treatment:Day4_antiperspirant | Age Range:30-50 | Gender:Male	Group=Antiperspirant; Data File=151028ajdssa37
SUBJECT_SAMPLE_FACTORS           	-	S_77	Treatment:Day4_antiperspirant | Age Range:30-50 | Gender:Female	Group=Antiperspirant; Data File=151028ajdssa38
SUBJECT_SAMPLE_FACTORS           	-	S_69	Treatment:Day4_antiperspirant | Age Range:<30 | Gender:Female	Group=Antiperspirant; Data File=151028ajdssa39
SUBJECT_SAMPLE_FACTORS           	-	S_71	Treatment:Day1_antiperspirant | Age Range:<30 | Gender:Female	Group=Antiperspirant; Data File=151028ajdssa40
SUBJECT_SAMPLE_FACTORS           	-	S_65	Treatment:Day4_antiperspirant | Age Range:30-50 | Gender:Male	Group=Antiperspirant; Data File=151028ajdssa41
SUBJECT_SAMPLE_FACTORS           	-	S_86	Treatment:Day4_noproduct | Age Range:30-50 | Gender:Female	Group=No product; Data File=151028ajdssa42
SUBJECT_SAMPLE_FACTORS           	-	S_79	Treatment:Day1_noproduct | Age Range:>50 | Gender:Male	Group=No product; Data File=151028ajdssa43
SUBJECT_SAMPLE_FACTORS           	-	S_19	Treatment:Day4_deodorant | Age Range:<30 | Gender:Female	Group=Deodorant; Data File=151030ajdssa07
SUBJECT_SAMPLE_FACTORS           	-	S_75	Treatment:Day1_antiperspirant | Age Range:30-50 | Gender:Female	Group=Antiperspirant; Data File=151030ajdssa08
SUBJECT_SAMPLE_FACTORS           	-	S_15	Treatment:Day4_noproduct | Age Range:<30 | Gender:Female	Group=No product; Data File=151030ajdssa09
SUBJECT_SAMPLE_FACTORS           	-	S_92	Treatment:Day1_deodorant | Age Range:<30 | Gender:Male	Group=Deodorant; Data File=151030ajdssa10
SUBJECT_SAMPLE_FACTORS           	-	S_4	Treatment:Day4_noproduct | Age Range:>50 | Gender:Female	Group=No product; Data File=151030ajdssa11
SUBJECT_SAMPLE_FACTORS           	-	S_93	Treatment:Day4_deodorant | Age Range:<30 | Gender:Male	Group=Deodorant; Data File=151030ajdssa12
SUBJECT_SAMPLE_FACTORS           	-	S_20	Treatment:Day4_deodorant | Age Range:<30 | Gender:Female	Group=Deodorant; Data File=151030ajdssa14
SUBJECT_SAMPLE_FACTORS           	-	S_73	Treatment:Day4_antiperspirant | Age Range:<30 | Gender:Female	Group=Antiperspirant; Data File=151030ajdssa15
SUBJECT_SAMPLE_FACTORS           	-	S_21	Treatment:Day1_antiperspirant | Age Range:<30 | Gender:Female	Group=Antiperspirant; Data File=151030ajdssa16
SUBJECT_SAMPLE_FACTORS           	-	S_66	Treatment:Day4_antiperspirant | Age Range:30-50 | Gender:Male	Group=Antiperspirant; Data File=151030ajdssa17
SUBJECT_SAMPLE_FACTORS           	-	S_24	Treatment:Day4_antiperspirant | Age Range:<30 | Gender:Female	Group=Antiperspirant; Data File=151030ajdssa18
SUBJECT_SAMPLE_FACTORS           	-	S_57	Treatment:Day4_antiperspirant | Age Range:<30 | Gender:Male	Group=Antiperspirant; Data File=151030ajdssa19
SUBJECT_SAMPLE_FACTORS           	-	S_32	Treatment:Day4_antiperspirant | Age Range:30-50 | Gender:Female	Group=Antiperspirant; Data File=151030ajdssa21
SUBJECT_SAMPLE_FACTORS           	-	S_34	Treatment:Day1_antiperspirant | Age Range:30-50 | Gender:Female	Group=Antiperspirant; Data File=151030ajdssa22
SUBJECT_SAMPLE_FACTORS           	-	S_82	Treatment:Day4_noproduct | Age Range:>50 | Gender:Male	Group=No product; Data File=151030ajdssa23
SUBJECT_SAMPLE_FACTORS           	-	S_23	Treatment:Day4_antiperspirant | Age Range:<30 | Gender:Female	Group=Antiperspirant; Data File=151030ajdssa24
SUBJECT_SAMPLE_FACTORS           	-	S_60	Treatment:Day1_antiperspirant | Age Range:30-50 | Gender:Male	Group=Antiperspirant; Data File=151030ajdssa25
SUBJECT_SAMPLE_FACTORS           	-	S_76	Treatment:Day1_antiperspirant | Age Range:30-50 | Gender:Female	Group=Antiperspirant; Data File=151030ajdssa26
SUBJECT_SAMPLE_FACTORS           	-	S_10	Treatment:Day1_antiperspirant | Age Range:<30 | Gender:Female	Group=Antiperspirant; Data File=151030ajdssa28
SUBJECT_SAMPLE_FACTORS           	-	S_67	Treatment:Day1_antiperspirant | Age Range:<30 | Gender:Female	Group=Antiperspirant; Data File=151030ajdssa29
SUBJECT_SAMPLE_FACTORS           	-	S_6	Treatment:Day1_noproduct | Age Range:>50 | Gender:Male	Group=No product; Data File=151030ajdssa30
SUBJECT_SAMPLE_FACTORS           	-	S_88	Treatment:Day1_deodorant | Age Range:30-50 | Gender:Male	Group=Deodorant; Data File=151030ajdssa31
SUBJECT_SAMPLE_FACTORS           	-	S_45	Treatment:Day1_antiperspirant | Age Range:30-50 | Gender:Female	Group=Antiperspirant; Data File=151030ajdssa32
SUBJECT_SAMPLE_FACTORS           	-	S_43	Treatment:Day4_deodorant | Age Range:>50 | Gender:Male	Group=Deodorant; Data File=151030ajdssa33
SUBJECT_SAMPLE_FACTORS           	-	S_14	Treatment:Day1_noproduct | Age Range:<30 | Gender:Female	Group=No product; Data File=151030ajdssa35
SUBJECT_SAMPLE_FACTORS           	-	S_78	Treatment:Day4_antiperspirant | Age Range:30-50 | Gender:Female	Group=Antiperspirant; Data File=151030ajdssa36
SUBJECT_SAMPLE_FACTORS           	-	S_56	Treatment:Day1_antiperspirant | Age Range:<30 | Gender:Male	Group=Antiperspirant; Data File=151030ajdssa37
SUBJECT_SAMPLE_FACTORS           	-	S_25	Treatment:Day1_antiperspirant | Age Range:>50 | Gender:Female	Group=Antiperspirant; Data File=151030ajdssa38
SUBJECT_SAMPLE_FACTORS           	-	S_81	Treatment:Day4_noproduct | Age Range:>50 | Gender:Male	Group=No product; Data File=151030ajdssa39
SUBJECT_SAMPLE_FACTORS           	-	S_2	Treatment:Day1_noproduct | Age Range:>50 | Gender:Female	Group=No product; Data File=151030ajdssa40
SUBJECT_SAMPLE_FACTORS           	-	S_1	Treatment:Day1_noproduct | Age Range:>50 | Gender:Female	Group=No product; Data File=151030ajdssa41
SUBJECT_SAMPLE_FACTORS           	-	S_63	Treatment:Day1_antiperspirant | Age Range:30-50 | Gender:Male	Group=Antiperspirant; Data File=151031ajdssa09
SUBJECT_SAMPLE_FACTORS           	-	S_40	Treatment:Day4_noproduct | Age Range:30-50 | Gender:Female	Group=No product; Data File=151031ajdssa10
SUBJECT_SAMPLE_FACTORS           	-	S_27	Treatment:Day4_antiperspirant | Age Range:>50 | Gender:Female	Group=Antiperspirant; Data File=151031ajdssa11
SUBJECT_SAMPLE_FACTORS           	-	S_55	Treatment:Day1_antiperspirant | Age Range:<30 | Gender:Male	Group=Antiperspirant; Data File=151031ajdssa12
SUBJECT_SAMPLE_FACTORS           	-	S_39	Treatment:Day4_noproduct | Age Range:30-50 | Gender:Female	Group=No product; Data File=151031ajdssa13
SUBJECT_SAMPLE_FACTORS           	-	S_80	Treatment:Day1_noproduct | Age Range:>50 | Gender:Male	Group=No product; Data File=151031ajdssa14
SUBJECT_SAMPLE_FACTORS           	-	S_52	Treatment:Day4_noproduct | Age Range:30-50 | Gender:Female	Group=No product; Data File=151031ajdssa16
SUBJECT_SAMPLE_FACTORS           	-	S_22	Treatment:Day1_antiperspirant | Age Range:<30 | Gender:Female	Group=Antiperspirant; Data File=151031ajdssa17
SUBJECT_SAMPLE_FACTORS           	-	S_28	Treatment:Day4_antiperspirant | Age Range:>50 | Gender:Female	Group=Antiperspirant; Data File=151031ajdssa18
SUBJECT_SAMPLE_FACTORS           	-	S_49	Treatment:Day1_noproduct | Age Range:30-50 | Gender:Female	Group=No product; Data File=151031ajdssa19
SUBJECT_SAMPLE_FACTORS           	-	S_59	Treatment:Day1_antiperspirant | Age Range:30-50 | Gender:Male	Group=Antiperspirant; Data File=151031ajdssa20
SUBJECT_SAMPLE_FACTORS           	-	S_26	Treatment:Day1_antiperspirant | Age Range:>50 | Gender:Female	Group=Antiperspirant; Data File=151031ajdssa21
SUBJECT_SAMPLE_FACTORS           	-	S_74	Treatment:Day4_antiperspirant | Age Range:<30 | Gender:Female	Group=Antiperspirant; Data File=151031ajdssa23
SUBJECT_SAMPLE_FACTORS           	-	S_33	Treatment:Day1_antiperspirant | Age Range:30-50 | Gender:Female	Group=Antiperspirant; Data File=151031ajdssa24
SUBJECT_SAMPLE_FACTORS           	-	S_58	Treatment:Day4_antiperspirant | Age Range:<30 | Gender:Male	Group=Antiperspirant; Data File=151031ajdssa25
SUBJECT_SAMPLE_FACTORS           	-	S_83	Treatment:Day1_noproduct | Age Range:30-50 | Gender:Female	Group=No product; Data File=151031ajdssa26
SUBJECT_SAMPLE_FACTORS           	-	S_36	Treatment:Day4_antiperspirant | Age Range:30-50 | Gender:Female	Group=Antiperspirant; Data File=151031ajdssa27
SUBJECT_SAMPLE_FACTORS           	-	S_84	Treatment:Day1_noproduct | Age Range:30-50 | Gender:Female	Group=No product; Data File=151031ajdssa28
SUBJECT_SAMPLE_FACTORS           	-	S_29	Treatment:Day1_antiperspirant | Age Range:30-50 | Gender:Female	Group=Antiperspirant; Data File=151031ajdssa30
SUBJECT_SAMPLE_FACTORS           	-	S_91	Treatment:Day1_deodorant | Age Range:<30 | Gender:Male	Group=Deodorant; Data File=151031ajdssa31
SUBJECT_SAMPLE_FACTORS           	-	S_70	Treatment:Day4_antiperspirant | Age Range:<30 | Gender:Female	Group=Antiperspirant; Data File=151031ajdssa32
SUBJECT_SAMPLE_FACTORS           	-	S_47	Treatment:Day4_antiperspirant | Age Range:30-50 | Gender:Female	Group=Antiperspirant; Data File=151031ajdssa33
SUBJECT_SAMPLE_FACTORS           	-	S_12	Treatment:Day4_antiperspirant | Age Range:<30 | Gender:Female	Group=Antiperspirant; Data File=151031ajdssa34
SUBJECT_SAMPLE_FACTORS           	-	S_7	Treatment:Day4_noproduct | Age Range:>50 | Gender:Male	Group=No product; Data File=151031ajdssa35
SUBJECT_SAMPLE_FACTORS           	-	S_48	Treatment:Day4_antiperspirant | Age Range:30-50 | Gender:Female	Group=Antiperspirant; Data File=151031ajdssa37
SUBJECT_SAMPLE_FACTORS           	-	S_30	Treatment:Day1_antiperspirant | Age Range:30-50 | Gender:Female	Group=Antiperspirant; Data File=151031ajdssa38
SUBJECT_SAMPLE_FACTORS           	-	S_89	Treatment:Day4_deodorant | Age Range:30-50 | Gender:Male	Group=Deodorant; Data File=151031ajdssa39
SUBJECT_SAMPLE_FACTORS           	-	S_13	Treatment:Day1_noproduct | Age Range:<30 | Gender:Female	Group=No product; Data File=151031ajdssa40
SUBJECT_SAMPLE_FACTORS           	-	S_11	Treatment:Day4_antiperspirant | Age Range:<30 | Gender:Female	Group=Antiperspirant; Data File=151031ajdssa41
SUBJECT_SAMPLE_FACTORS           	-	S_87	Treatment:Day1_deodorant | Age Range:30-50 | Gender:Male	Group=Deodorant; Data File=151031ajdssa42
#COLLECTION
CO:COLLECTION_SUMMARY            	Cotton ball swiped each armpit for ~ 30 seconds
#TREATMENT
TR:TREATMENT_SUMMARY             	No Deodorant/Antiperspirant wearers, Deodorant wearers, Antiperspirant wearers
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Extracted sweat from cotton balls were mixed with 2mL 3:3:2 ACN:IPA:H2O by
SP:SAMPLEPREP_SUMMARY            	vortex mixer then centrifuged. Supernatant recovered. Archived 450µL of
SP:SAMPLEPREP_SUMMARY            	supernatant. Continued prep of remaining 450µL supernatant. Evaporated to
SP:SAMPLEPREP_SUMMARY            	dryness w/speed vac. Formation of methoximes by adding 10µL of 40mg/mL MeOx in
SP:SAMPLEPREP_SUMMARY            	pyridine to each sample. Placed onto Thermomixer for 90 min at 30⁰C. Then FAME
SP:SAMPLEPREP_SUMMARY            	retention index markers and MSTFA added to each sample for derivatization step.
SP:SAMPLEPREP_SUMMARY            	Samples returned to Thermomixer for 45 min at 70⁰C.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	GC
CH:INSTRUMENT_NAME               	Leco Pegasus 4D GC
CH:COLUMN_NAME                   	Restek Rtx-5Sil MS (30 x 0.25mm, 0.25um)
CH:FLOW_GRADIENT                 	constant flow
CH:FLOW_RATE                     	1ml/min
CH:COLUMN_PRESSURE               	12.8psi
CH:INJECTION_TEMPERATURE         	250C
CH:RETENTION_INDEX               	FAME markers C8-C30
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Leco Pegasus 4D GCxGC TOF
MS:INSTRUMENT_TYPE               	GC x GC-TOF
MS:MS_TYPE                       	EI
MS:ION_MODE                      	POSITIVE
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS         	Intensity
MS_METABOLITE_DATA_START
Samples	S_46	S_31	S_5	S_94	S_68	S_51	S_72	S_35	S_16	S_41	S_9	S_37	S_62	S_3	S_85	S_8	S_19	S_79	S_86	S_65	S_71	S_69	S_77	S_61	S_17	S_90	S_50	S_44	S_64	S_38	S_42	S_18	S_43	S_14	S_88	S_45	S_67	S_6	S_76	S_10	S_63	S_2	S_1	S_25	S_81	S_78	S_56	S_21	S_73	S_20	S_93	S_4	S_92	S_15	S_75	S_60	S_23	S_82	S_34	S_32	S_57	S_24	S_66	S_47	S_12	S_7	S_48	S_84	S_29	S_91	S_70	S_87	S_30	S_89	S_13	S_11	S_52	S_80	S_28	S_22	S_27	S_40	S_39	S_55	S_58	S_33	S_36	S_83	S_59	S_49	S_74	S_26
Factors	Treatment:Day1_antiperspirant | Age Range:30-50 | Gender:Female	Treatment:Day4_antiperspirant | Age Range:30-50 | Gender:Female	Treatment:Day1_noproduct | Age Range:>50 | Gender:Male	Treatment:Day4_deodorant | Age Range:<30 | Gender:Male	Treatment:Day1_antiperspirant | Age Range:<30 | Gender:Female	Treatment:Day4_noproduct | Age Range:30-50 | Gender:Female	Treatment:Day1_antiperspirant | Age Range:<30 | Gender:Female	Treatment:Day4_antiperspirant | Age Range:30-50 | Gender:Female	Treatment:Day4_noproduct | Age Range:<30 | Gender:Female	Treatment:Day1_deodorant | Age Range:>50 | Gender:Male	Treatment:Day1_antiperspirant | Age Range:<30 | Gender:Female	Treatment:Day1_noproduct | Age Range:30-50 | Gender:Female	Treatment:Day4_antiperspirant | Age Range:30-50 | Gender:Male	Treatment:Day4_noproduct | Age Range:>50 | Gender:Female	Treatment:Day4_noproduct | Age Range:30-50 | Gender:Female	Treatment:Day4_noproduct | Age Range:>50 | Gender:Male	Treatment:Day4_deodorant | Age Range:<30 | Gender:Female	Treatment:Day1_noproduct | Age Range:>50 | Gender:Male	Treatment:Day4_noproduct | Age Range:30-50 | Gender:Female	Treatment:Day4_antiperspirant | Age Range:30-50 | Gender:Male	Treatment:Day1_antiperspirant | Age Range:<30 | Gender:Female	Treatment:Day4_antiperspirant | Age Range:<30 | Gender:Female	Treatment:Day4_antiperspirant | Age Range:30-50 | Gender:Female	Treatment:Day4_antiperspirant | Age Range:30-50 | Gender:Male	Treatment:Day1_deodorant | Age Range:<30 | Gender:Female	Treatment:Day4_deodorant | Age Range:30-50 | Gender:Male	Treatment:Day1_noproduct | Age Range:30-50 | Gender:Female	Treatment:Day4_deodorant | Age Range:>50 | Gender:Male	Treatment:Day1_antiperspirant | Age Range:30-50 | Gender:Male	Treatment:Day1_noproduct | Age Range:30-50 | Gender:Female	Treatment:Day1_deodorant | Age Range:>50 | Gender:Male	Treatment:Day1_deodorant | Age Range:<30 | Gender:Female	Treatment:Day4_deodorant | Age Range:>50 | Gender:Male	Treatment:Day1_noproduct | Age Range:<30 | Gender:Female	Treatment:Day1_deodorant | Age Range:30-50 | Gender:Male	Treatment:Day1_antiperspirant | Age Range:30-50 | Gender:Female	Treatment:Day1_antiperspirant | Age Range:<30 | Gender:Female	Treatment:Day1_noproduct | Age Range:>50 | Gender:Male	Treatment:Day1_antiperspirant | Age Range:30-50 | Gender:Female	Treatment:Day1_antiperspirant | Age Range:<30 | Gender:Female	Treatment:Day1_antiperspirant | Age Range:30-50 | Gender:Male	Treatment:Day1_noproduct | Age Range:>50 | Gender:Female	Treatment:Day1_noproduct | Age Range:>50 | Gender:Female	Treatment:Day1_antiperspirant | Age Range:>50 | Gender:Female	Treatment:Day4_noproduct | Age Range:>50 | Gender:Male	Treatment:Day4_antiperspirant | Age Range:30-50 | Gender:Female	Treatment:Day1_antiperspirant | Age Range:<30 | Gender:Male	Treatment:Day1_antiperspirant | Age Range:<30 | Gender:Female	Treatment:Day4_antiperspirant | Age Range:<30 | Gender:Female	Treatment:Day4_deodorant | Age Range:<30 | Gender:Female	Treatment:Day4_deodorant | Age Range:<30 | Gender:Male	Treatment:Day4_noproduct | Age Range:>50 | Gender:Female	Treatment:Day1_deodorant | Age Range:<30 | Gender:Male	Treatment:Day4_noproduct | Age Range:<30 | Gender:Female	Treatment:Day1_antiperspirant | Age Range:30-50 | Gender:Female	Treatment:Day1_antiperspirant | Age Range:30-50 | Gender:Male	Treatment:Day4_antiperspirant | Age Range:<30 | Gender:Female	Treatment:Day4_noproduct | Age Range:>50 | Gender:Male	Treatment:Day1_antiperspirant | Age Range:30-50 | Gender:Female	Treatment:Day4_antiperspirant | Age Range:30-50 | Gender:Female	Treatment:Day4_antiperspirant | Age Range:<30 | Gender:Male	Treatment:Day4_antiperspirant | Age Range:<30 | Gender:Female	Treatment:Day4_antiperspirant | Age Range:30-50 | Gender:Male	Treatment:Day4_antiperspirant | Age Range:30-50 | Gender:Female	Treatment:Day4_antiperspirant | Age Range:<30 | Gender:Female	Treatment:Day4_noproduct | Age Range:>50 | Gender:Male	Treatment:Day4_antiperspirant | Age Range:30-50 | Gender:Female	Treatment:Day1_noproduct | Age Range:30-50 | Gender:Female	Treatment:Day1_antiperspirant | Age Range:30-50 | Gender:Female	Treatment:Day1_deodorant | Age Range:<30 | Gender:Male	Treatment:Day4_antiperspirant | Age Range:<30 | Gender:Female	Treatment:Day1_deodorant | Age Range:30-50 | Gender:Male	Treatment:Day1_antiperspirant | Age Range:30-50 | Gender:Female	Treatment:Day4_deodorant | Age Range:30-50 | Gender:Male	Treatment:Day1_noproduct | Age Range:<30 | Gender:Female	Treatment:Day4_antiperspirant | Age Range:<30 | Gender:Female	Treatment:Day4_noproduct | Age Range:30-50 | Gender:Female	Treatment:Day1_noproduct | Age Range:>50 | Gender:Male	Treatment:Day4_antiperspirant | Age Range:>50 | Gender:Female	Treatment:Day1_antiperspirant | Age Range:<30 | Gender:Female	Treatment:Day4_antiperspirant | Age Range:>50 | Gender:Female	Treatment:Day4_noproduct | Age Range:30-50 | Gender:Female	Treatment:Day4_noproduct | Age Range:30-50 | Gender:Female	Treatment:Day1_antiperspirant | Age Range:<30 | Gender:Male	Treatment:Day4_antiperspirant | Age Range:<30 | Gender:Male	Treatment:Day1_antiperspirant | Age Range:30-50 | Gender:Female	Treatment:Day4_antiperspirant | Age Range:30-50 | Gender:Female	Treatment:Day1_noproduct | Age Range:30-50 | Gender:Female	Treatment:Day1_antiperspirant | Age Range:30-50 | Gender:Male	Treatment:Day1_noproduct | Age Range:30-50 | Gender:Female	Treatment:Day4_antiperspirant | Age Range:<30 | Gender:Female	Treatment:Day1_antiperspirant | Age Range:>50 | Gender:Female
stearic acid	2549172	2595319	2605473	2727710	2514486	2813385	2481148	2767350	1740127	2595100	1855926	2110883	1989228	2059784	2088099	2419430	3349375	1978421	2212007	1426634	1946393	1458203	2041782	2678960	1671764	2432009	1773404	2150184	1450324	1968280	2120204	2196928	3333445	4161040	2255523	2882514	2975721	2952877	2897316	3205915	3564300	3241506	2884251	2820202	2816046	3021581	2635524	3281521	3647858	3542917	4343885	2731250	3923292	3007162	3833221	2971211	3526243	3151815	2855391	4018540	4240251	3691370	2989870	3400037	2733939	2952653	2985166	3054525	2992658	3900784	2387523	5098972	2670836	3769975	3458253	4288815	3440021	3290434	2863354	2728564	2985435	2990396	2621371	2880087	3097668	2773151	3350263	3034417	4288902	2960540	2365909	2813729
z dioctylphtalate	7578	17442	6402	8455	7399	7640	5699	16977	5130	7165	15294	4127	7573	4618	4187	4734	8180	3521	5299	3244	6215	2263	11464	11997	5158	7050	10772	17978	11385	3903	7278	4989	18044	20361	11787	14438	11311	9331	55000	16585	10033	9897	11386	18508	10954	11097	19550	35660	10268	6412	17653	6612	11924	10321	286703	36864	51457	7796	53030	24251	12334	23753	9624	8319	7431	14454	8852	10223	66642	8225	6271	11908	70924	15967	12284	12361	9980	7807	7180	16096	10233	4811	4066	17573	12057	60288	33917	16255	37962	17051	5760	18414
glycine	2137645	2711964	82811	3844787	193826	142471	346730	955848	328826	294285	4686960	149573	879292	1872579	552485	129728	326239	113407	2023102	717237	313781	55919	440164	2181312	167153	1533478	417047	376218	5694984	146837	2518969	397503	898345	2973295	2327836	443914	316852	392473	1355051	4741281	4529589	100832	308217	4042613	1185774	525902	7595718	3619493	244191	287116	6450514	1620680	112224	517088	1357637	3913138	847723	373640	6511435	2386964	1942618	486608	510548	72592	380227	417083	96685	876676	5960181	371094	426201	581309	7630763	1860346	5151735	287270	3074463	272114	47348	877948	228968	114870	479509	7817914	1208550	7506924	776415	606279	7653604	1144576	615117	5772106
glycerol	644430	1100419	627865	1003388	617343	522503	413757	526318	202828	634167	137692	121815	141602	462213	248192	476401	562059	125410	276021	74462	137605	56919	421247	939521	247634	846729	451284	305081	708405	483974	408107	85783	239514	1880929	894893	229751	717289	290685	155345	640215	816556	791244	119706	161291	368063	327254	701231	717869	704417	653820	1282800	414652	722680	202209	337304	264650	815211	641661	108828	1088420	803954	352772	143264	675511	177503	238013	269487	268740	240915	199205	115574	284452	492377	908585	1316491	894551	665644	660378	218934	311261	276977	166908	158550	1197875	367582	427507	513893	739851	1020371	283523	139631	242558
urea	45280	500899	86435	361560	114696	32717	18362	19085	27434	12585	105601	27278	89355	147544	54213	15721	52016	39787	147097	77174	106524	5611	153285	160741	10185	85359	23422	9847	139759	1883	24344	42559	57658	60775	306902	113195	158927	173092	130620	34965	44568	23538	59541	191928	135283	201926	555203	62070	13809	40085	782221	14451	132577	51819	100275	28834	12054	133126	33751	388454	439664	30093	88073	22860	15139	252032	20005	121791	363206	296549	15309	81187	298528	238038	121652	20315	177762	133409	8658	24116	60037	13596	47701	635602	119036	46415	40719	192997	30086	185139	175141	206850
1,5-anhydroglucitol	2692	4745	3069	33472	3928	933	2419	2528	1106	5529	2724	522	2453	573	571	1149	1428	310	500	351	1135	188	2661	16691	1080	15903	1131	830	2616	1830	1362	659	2032	12409	12163	1100	2161	1404	679	5875	3169	3849	363	3125	971	2447	6766	1771	4881	1177	41962	1034	6014	773	10480	1604	4117	2535	335	2614	7435	922	684	1559	1001	1037	1074	1452	984	1991	638	5051	1805	40793	5371	3619	2686	2297	732	978	576	280	374	8540	2207	1347	1761	2345	7148	481	2024	2459
oxoproline	631220	3151375	25365	3355143	63346	44124	109300	256016	122024	93987	241995	55194	302180	1400759	123823	54333	94384	40507	988268	237876	101769	29417	167784	1174023	96698	817619	157294	147221	171474	63373	1048584	146212	273177	1509120	1270394	158603	106106	262838	49146	573799	140181	83154	89417	87787	597173	230207	765370	291938	130165	27289	2934110	804227	32074	144826	63716	71182	188902	238444	190971	1466755	1083390	48647	156128	44144	260448	304865	74261	408811	343760	178304	254163	277899	483603	2172707	1887532	286319	1899310	204902	17817	127861	70348	57521	41472	2002748	721137	293395	314409	405502	177721	528728	265937	195645
benzoic acid	20575	31431	20634	44038	17342	21325	12422	18750	20690	19881	17867	25173	33476	30767	25394	24367	36672	23704	32938	23718	23073	21059	23259	27858	17917	27195	17793	20252	22350	20958	33004	25740	35310	34151	45347	30720	22415	40987	34038	26302	26026	34337	39778	32329	70706	36623	43793	34780	34741	40184	60864	38707	38220	46128	44631	92738	36550	40570	13388	60037	59514	45693	29956	36387	36973	42894	31770	35206	40549	42385	41162	33318	40003	41553	55210	41622	40800	42484	31439	24327	35232	39847	37576	33933	62001	55718	39842	42483	42707	39749	29479	29771
phthalate ester	39823	65827	67609	69144	76641	47369	20509	45329	16393	49908	38576	27315	48174	37859	45581	26584	91213	50356	53418	44796	31823	29531	43453	52932	35745	52988	46015	30556	40312	32434	49109	26481	62736	157717	89853	62559	55280	53090	35742	65907	71342	94967	62120	52869	64127	101513	74362	73153	87014	95337	112385	72895	54983	48983	52596	91377	74755	69722	35783	60380	50220	40534	49321	57580	54856	74830	73233	73404	49169	62881	56377	54004	80483	65381	107545	61273	74913	47225	56497	45755	38980	69317	33985	77031	77077	70417	71487	76939	56339	45104	53107	51705
citric acid	152	26797	3401	422634	695	3788	9564	6728	1396	2750	360	1807	34604	1350	5223	6135	3036	810	16582	1597	4604	1058	22580	197121	2759	634769	3774	5233	404	3050	5310	2135	11131	19481	144981	1037	512	6310	1525	3473	1793	2455	431	504	9559	25740	1019	4106	46329	3064	605681	2307	12071	1723	5439	2185	15403	4191	264	40592	81456	5176	3567	2670	19768	15521	2868	18656	555	4587	6563	38571	997	1872061	21692	35379	76883	2172	2086	2646	3393	1232	1712	1240	13413	411	13807	31724	1655	5961	31732	424
oleic acid	135520	240398	236269	193443	312166	219771	218657	248592	29391	290451	112601	64223	65339	62484	51026	163909	193759	66905	86143	15577	79950	28928	60308	267528	75230	190361	147027	208605	122140	76769	57358	88360	164107	580839	257455	88872	273906	260285	185340	188265	295243	218296	73945	104675	110054	132113	202023	137646	167880	202583	290140	61993	416652	84163	187952	31801	284705	101941	43446	367003	322390	228952	72496	331886	163722	184560	146945	112700	146317	185985	40089	248157	127648	354666	321114	449584	200697	273638	159846	113132	110703	116363	76329	107968	143699	68257	275876	245161	130797	131437	54992	97497
beta-hydroxybutyric acid	11304	32176	11471	412538	18889	20275	17028	7963	6003	15588	3319	11639	5482	21535	14018	18950	18252	4940	12864	4506	9112	3145	15673	32284	5074	45747	531	14558	13624	8309	3334	4198	11145	48232	48361	8365	39534	8241	368482	25677	10603	25584	9948	11904	21227	17035	26436	3320	19820	28927	51319	24817	12619	11866	14743	11036	10494	16367	147182	88493	42001	30789	9843	50337	9485	30332	20829	11581	1597317	7231	5160	8230	20929	48024	50215	66705	19377	10274	8646	5758	19512	20926	12067	21972	14216	354985	26989	11302	11134	11396	6645	13335
myristic acid	13672	36175	31241	62266	122903	21268	57699	35129	6186	44617	22335	22844	11850	9088	8653	22419	24294	7847	22176	5033	22023	4540	14279	96211	6729	93932	19214	30816	53398	12347	7695	8881	26844	358823	85886	10750	82684	41248	25489	44387	56076	35664	9032	47163	17151	22487	304862	14596	28057	24889	111636	8507	64698	8048	40269	35632	51091	18588	21463	59595	60430	43034	10264	46130	17605	38601	22238	13607	23562	28285	8581	32063	51138	150935	157520	96733	43174	39524	18102	15825	14424	13756	15373	207079	19788	51047	41930	34822	86244	11835	11697	82814
pelargonic acid	10435	13713	15302	11276	18169	28238	4740	20272	16890	21614	3914	14915	10874	17282	31065	14479	20732	3901	5232	2748	3333	2553	28201	12204	4945	38473	13101	16164	15023	11035	5007	5350	18328	26215	13456	6797	9779	6111	4241	12437	24886	35701	5686	12045	28559	30140	13285	5697	61268	20307	17175	13289	38436	4184	20995	17012	28517	43388	2241	39943	34153	17299	9429	21145	8176	7605	17129	9073	8035	8650	10880	16604	10287	25821	12490	51623	30898	19674	14026	4573	11785	11432	5448	5878	16908	8215	23632	14940	68315	5411	5745	4582
2-hydroxybutanoic acid	1789	22778	4907	58910	7210	6353	6287	3897	1842	6296	4716	3671	8700	7754	3973	6464	7115	1973	9577	3136	4544	1196	6217	34602	2629	44210	3124	5742	4607	3376	2767	1373	6145	15024	39589	5554	12678	6520	4904	23017	15092	6930	3212	5829	6911	6599	11119	4283	8149	7403	67594	7032	6779	3575	7374	33973	5198	5407	9888	25189	16327	7991	2735	16457	6193	20844	6410	6925	8605	10538	3995	8436	13631	108951	27523	20874	11151	7497	4277	4923	6622	7560	5276	17926	7401	76250	6225	9560	189865	8272	6026	6918
arachidiic acid	17492	37949	18509	30123	8536	23596	17247	19120	12392	20707	12251	25220	14916	16651	18706	23657	56733	17176	25367	11546	12853	11678	26169	35376	19608	16360	9034	13755	9663	15802	16815	48411	47026	37748	100510	21845	19451	29516	21968	27130	22604	31853	30008	25442	28655	31993	17880	32925	56847	50016	97992	28518	86338	33760	30297	26359	66375	33882	20381	77836	74483	47442	30561	48772	32172	47593	40677	42702	20330	156649	28942	375966	22038	76230	55580	53304	57616	35658	37385	30414	24335	44738	35895	25308	42655	25798	44786	48604	44641	31565	25778	21276
heptadecanoic acid	35247	91330	80070	104340	50324	76325	49509	77033	22546	69112	20872	31976	34419	31167	38100	69296	98327	29196	43403	13644	27265	15437	45403	116167	33981	87234	46729	87805	15252	43707	36500	37784	104570	445548	62099	36352	71106	123251	31386	48347	104825	115446	45279	28234	54766	78104	25962	48187	110249	96900	234161	36970	201784	46806	50964	14298	89481	74225	14315	176957	163739	101425	45683	94529	63322	94985	64384	61198	25494	130032	33481	101369	22102	173058	263329	185047	103310	91456	75418	42724	47372	59632	40173	20915	70530	17175	99068	100643	30384	54876	34957	13811
alpha-ketoglutarate	223	3345	262	10693	223	104	785	295	85	165	5437	206	3086	242	95	530	368	86	943	124	600	62	412	14295	433	14561	144	304	825	116	456	390	1503	1841	12166	205	462	1646	696	4632	660	286	96	621	159	1069	293	517	973	214	17499	148	1139	89	789	307	849	161	37	3904	4462	446	110	335	818	2836	272	572	132	2757	147	3331	22	17356	2759	1090	1525	394	99	289	156	407	231	1880	1908	134	1025	1124	2770	762	1355	611
lactic acid	1756599	7350796	861639	6014432	3088503	899914	1792937	1559885	1699257	434436	1146099	664769	1954733	4709937	1256130	1233507	875513	449693	4143986	1724333	2557395	392369	4229761	5397872	410587	3238232	1130627	495781	1866679	305432	1336391	1454945	1299625	5292214	5091074	1625000	7868843	3174223	3762964	2163327	2022166	577888	2097258	4410305	3694133	5391842	6562298	5857645	915590	864707	6801037	3240459	1556038	1993743	3313811	603720	792042	1996103	604731	3235089	8374366	1441213	651696	1253831	1294788	6791688	980566	4294706	4024442	7821420	2526861	4201963	4835259	6844857	9064493	1087851	6647919	1149416	272636	1606653	1069491	531033	510052	6864068	6215691	385903	907174	3862365	1252088	5469699	4202506	2491438
valine	378270	1453674	15207	3488597	43391	35089	56988	139738	53218	63442	229234	34495	135318	694883	75190	17600	111197	25931	536202	160128	61223	18871	102538	518327	56098	335112	67300	108764	192240	30650	463906	103091	257474	650378	567787	109677	106692	68753	59992	393412	67174	29822	77093	158312	255598	115239	658216	214249	60506	92539	3635704	317511	35687	146627	65505	84760	110452	82141	126850	643868	420117	60083	147143	16916	88625	105897	23183	255328	385820	119218	138260	161914	718178	470999	1560886	89351	765291	37433	14001	91200	65024	30518	29894	1225121	201413	373452	177312	148174	162192	270678	161860	437870
caprylic acid	2487	3936	4638	3355	2707	5025	1798	3849	3072	6882	1884	3075	2202	2382	2395	3510	5433	2009	2593	1600	1843	1870	220	5227	2318	5220	3271	4221	3450	3103	2535	48	6835	8267	5177	2372	2754	3466	1660	2702	3514	6619	3228	17151	8012	3741	109640	2715	6994	6344	7878	4069	7405	3300	5427	5502	4669	4886	917	6440	8160	4590	2288	6072	3491	3833	3740	3433	3345	4427	2789	4760	3312	6596	4857	7772	5446	9352	4093	2912	4493	4024	10996	87725	6691	5907	5127	4813	9551	3521	2769	33895
shikimic acid	26336	40893	36570	15601	47807	32368	21071	31666	5622	70585	3090	5783	4760	8496	12576	22742	26858	4599	4884	1973	3345	2113	21830	39145	11565	53559	19540	18977	11014	23584	5545	4282	6672	112140	30378	10199	19115	12430	3767	24058	48103	52576	5307	3238	17368	21310	7539	5366	68318	28828	21893	15012	62577	7184	9378	6621	39752	41215	1640	64197	41104	14032	5492	67675	11374	11644	19777	11597	2861	8032	5964	16379	6980	78530	29832	99272	27499	37596	12127	4306	12020	9979	7583	4962	16513	6297	30138	36460	39496	5729	5833	3017
salicylic acid	260	1131	377	1216	328	907	161	402	717	171	365	1379	814	1205	584	801	738	320	1613	687	428	576	458	559	270	251	397	571	369	198	894	506	2366	584	1113	447	478	1006	856	584	484	781	810	954	1017	1037	1396	1719	581	1107	2295	1441	319	987	2003	1091	591	467	531	3523	1236	1692	497	1669	1198	1973	1890	663	1000	2606	1338	1516	1199	984	1567	3043	1049	692	661	1294	1171	1876	1693	1398	1724	638	1269	1167	1928	1876	1158	388
N-acetyl-L-aspartic acid 1	3518	2244	4173	1259	5193	711	2396	2503	491	8070	447	894	340	141	471	761	1258	529	56	130	415	147	1824	3960	1579	5011	1560	279	2199	3155	413	230	1167	13954	3964	1281	1985	1141	618	2759	3376	5092	285	1091	922	1210	6134	493	6002	995	1934	681	7568	411	2454	1280	4519	3649	566	854	4318	385	586	826	229	399	956	1052	356	717	235	2747	701	8998	3381	1897	2131	4046	826	436	1312	237	406	3153	1146	2211	1546	2974	7371	451	273	1614
serine minor	83401	444614	4879	282039	3561	6916	20863	19755	26688	10720	28053	66108	36305	124516	16511	1885	15055	3533	139583	36415	11458	4863	10681	125567	11895	28173	16230	29574	25043	6838	77182	15100	41595	174066	205748	18172	3599	44645	3745	56445	13474	15467	17297	13166	95450	35518	194130	35229	8433	26562	1208701	125292	9339	32065	7667	7906	13846	52198	186702	260782	164151	67440	20315	32407	44895	106179	22605	59242	170920	53798	35789	57360	97471	46770	333569	50290	258075	79933	2422	21869	10173	63545	43817	569636	133004	110867	80303	163006	20524	83372	45575	35616
lysine	63806	354340	1693	522736	3952	2815	5184	13251	4551	8304	30557	1995	7995	47021	6470	1726	9105	1736	25089	17252	6708	1244	11000	55969	4678	26882	8499	4975	17077	4016	49292	5156	10913	120400	61042	9114	7646	5457	7045	61811	6624	2641	3773	22934	16164	13904	134505	34508	6928	6879	856686	29091	5521	9348	7271	3960	12169	9112	48630	56047	30159	3301	13074	970	3310	3935	2103	26860	75092	10885	15508	13635	106183	51664	283405	2781	103443	4974	589	9654	5783	1964	1499	300644	24525	57893	20282	22172	16506	39005	20060	83498
aspartate minor	570	24890	381	1589	351	355	1334	1441	1452	722	148	271	2127	13318	1059	253	566	175	1251	2256	863	368	381	6349	554	1206	623	349	302	461	7050	753	1330	7272	4906	478	316	1642	178	806	788	834	884	255	4930	2118	1777	2544	903	816	6579	5265	164	3896	1169	293	877	1201	1253	8789	6225	281	268	926	2959	731	907	4390	332	1191	4483	2034	371	2499	8522	2586	16594	1077	337	1621	983	362	318	2768	6884	798	4604	6404	725	6632	2815	193
uric acid	1774	38697	1302	230733	2683	806	5078	2898	200	667	29397	280	28690	1693	3211	3136	1350	135	17535	1196	2709	292	3801	123618	1164	147411	1902	5122	4792	571	8132	2124	7801	5496	64206	1829	5213	4688	2766	91411	8159	309	304	9431	1545	5885	41155	4911	7007	1403	282705	1072	4109	528	4164	13713	6860	712	5498	26040	35889	5349	1455	135	12650	13246	224	13052	6889	9046	3359	15144	16877	389840	11988	4744	31032	402	512	4131	1646	394	529	42056	12333	4584	6166	16367	31467	2633	6429	31472
serine	1170671	1167803	34533	2198623	95129	88568	131647	474304	217109	188991	716640	98081	592926	1983014	376013	71499	229471	85007	1287925	444170	146122	32026	256285	1198248	81104	918859	222355	208790	642952	83466	1645295	237038	250492	1473779	1262816	353463	183582	195605	125100	936623	149962	70055	226087	277697	804148	301128	1337735	480904	94541	190090	3118061	1288270	52661	402265	147791	74839	62373	263218	369897	1263254	1021957	49589	384903	33028	187958	258025	58917	592074	1142389	223206	115144	438495	1497155	897483	3120357	213263	1771015	127453	22224	168451	112221	31556	57856	2298655	846285	828742	510815	381720	294063	622502	394860	731661
phenylalanine	18054	190208	1564	327772	3335	1976	4392	11799	3875	6783	19401	1886	13253	27974	4509	1365	8284	809	39595	11442	4592	644	6840	54726	3253	21309	5231	6340	14777	2349	44095	7757	19575	64587	44780	4204	6420	4815	3839	40671	4622	3406	2193	19974	10033	10693	60425	25231	6044	5776	612152	13365	4816	10549	4401	16061	13507	4677	16145	69493	33602	4815	8133	3029	7527	6545	1342	21226	37064	13506	15850	9480	56315	51175	132809	7885	67425	2839	1168	10140	5088	1376	1779	99890	16691	40520	16480	17716	19478	20308	13872	59553
threonine	152474	804355	3919	1162067	9746	9837	14505	45881	24192	18857	83658	11105	55521	464026	37275	8709	34112	8936	183765	55361	17164	3283	33048	166004	16239	103400	29617	34721	62839	10541	206921	33920	72912	336393	185055	37864	20573	31225	15131	131497	16822	8553	24704	39410	96843	40516	302332	68745	20635	25065	1331848	153917	9349	48483	18277	11979	23312	33648	23535	245523	173144	9353	46029	3973	28146	36408	6724	81153	139073	35254	39626	47808	214354	134362	824196	26973	294546	19022	2831	24173	15683	5514	7794	596854	98378	103429	59840	48185	34058	95426	51395	112304
1-monostearin	16022	4752	14472	17887	3124	1509	1116	13405	41466	2673	1656	34138	1261	6118	2621	5864	1889	2441	750	668	7810	3201	13592	3131	428	2388	1356	850	1144	785	13611	422	104022	1106	11771	2094	7732	2346	2480	1192	2517	33683	1337	75665	688	1188	4284	2565	1158	2536	2838	963	1206	2273	156095	10676	4977	6740	3671	12427	28276	9952	5251	769	1414	1234	31716	2528	5205	14303	611	52500	13332	2730	1294	22726	1181	768	2565	5906	35759	1708	5615	3522	2148	3540	1015	1193	260265	829	4806	2758
octadecanol	808646	66184	9898	17834	866103	22850	643724	41805	20167	5359	767300	21088	34493	8481	5986	5247	12320	5948	26488	5620	556879	3941	10939	237857	5530	6292	31290	7364	844642	6653	7188	6079	62873	15129	14167	509715	963975	9772	1109954	1085525	724514	24868	8232	1061072	11352	14018	1146890	14370	18650	14295	20674	6579	31502	14074	1333627	1556396	20242	12554	1713150	82525	58463	17798	37659	41333	31847	12673	36030	10827	1525762	47046	16326	37908	786675	28501	23178	43366	29349	7054	28622	11495	93053	8491	31427	1163759	34214	1618954	103359	11712	1668388	46322	19930	1451955
tyrosine	114143	726450	6543	1345022	12799	8723	25675	49995	16690	24076	73667	7229	52045	149854	20473	7395	30779	4422	108255	42339	17934	1269	33058	242884	16387	119736	23260	21911	34326	9860	133120	28615	72153	367236	198406	31943	32367	31600	19990	163194	20661	8768	12670	73845	57796	46142	287112	83934	22625	23554	2262867	81493	15592	40482	22788	66898	36303	22366	101831	238583	130290	13896	42459	6122	31185	34156	5499	76091	135425	46682	45118	41594	197672	229744	747104	11491	257128	17010	3515	34786	19164	4945	7492	595144	68291	140846	59695	53699	73309	83437	54418	193485
fructose	61978	32992	56635	50854	81782	6788	46852	40146	4750	120895	6888	1345	4930	649	6453	8740	9893	7284	195	1973	6161	2115	31914	73307	23494	81862	20412	1984	32503	44384	7150	4855	2941	221839	56618	26242	34711	11599	11501	44933	43652	46760	2589	3042	9253	18137	12933	13374	80557	8255	120030	8198	92055	4612	21670	9789	62293	50065	7808	2025	56085	1101	8969	3403	1611	591	2249	14716	5815	3643	2507	24834	7446	137724	41787	6263	26227	41896	8869	4812	7704	483	675	9082	12295	27127	13296	31359	63201	4611	3320	5678
maleimide	1808	4700	1893	6269	4213	1631	1846	2816	2546	1879	964	2497	2302	1566	1339	941	3233	704	3042	1327	790	700	1557	6239	879	3195	896	1169	1490	1092	1862	1056	2658	9486	3024	1670	2047	1611	1622	2340	1774	4861	799	1399	1047	1895	2201	1402	1818	1279	10085	1522	1832	796	4373	1981	2213	1408	1876	4144	3341	1764	970	2024	2187	1658	1330	2460	1986	1382	1069	2051	3458	8221	7383	3501	2086	1295	905	811	1879	1043	1074	2860	1873	2242	2928	2731	3882	1005	1049	2084
cellobiose	111982	57100	130613	43719	164854	15673	111713	93650	9524	219673	14177	1091	9768	3192	17225	16776	36501	14743	17155	4924	15646	7784	59569	136227	48937	156301	38545	2928	56704	91937	11118	10384	5101	402689	115884	64614	91226	30390	32678	93919	103595	103166	8193	9800	28405	39963	18271	20983	176684	25639	60434	20066	216271	14295	49147	17330	124921	111209	20136	101750	134738	8571	27279	33296	5183	4121	3963	40553	10060	10911	3450	50514	10142	241574	79852	17402	50253	94300	25762	9796	4343	3791	4506	11205	33784	50283	33060	72081	123405	12061	8989	11421
1-monopalmitin	7177	2208	4567	8721	2367	1642	1839	4936	10816	2293	1383	9874	1258	2319	1531	2482	1804	1276	1073	522	3226	1214	3866	3087	703	1848	1287	1602	1194	901	3644	725	28781	5145	4483	2435	4314	2585	5252	1935	2835	10288	1078	22132	1118	1582	7902	1947	1854	1852	4812	1098	2704	2056	48426	7469	3490	2912	2459	5199	13303	4130	2162	1783	1994	1517	8890	2077	4548	4984	778	16433	6802	3388	3314	8354	2091	1374	1547	2840	10477	1041	1700	8136	2220	3426	2029	1829	80611	1372	2040	5813
oxalic acid	87228	25157	22549	67219	113713	29922	80762	41500	19793	20214	58744	63682	12347	8530	14206	23268	47814	16656	15707	109329	56796	15922	8253	46820	13902	41954	13408	26382	44027	18377	18311	53962	84742	24086	170223	98684	183980	180407	128200	85711	135746	49757	13491	16511	33005	94260	74197	78006	36935	54371	77449	35368	45474	38864	85261	109907	21023	35392	153255	40967	104588	54424	166856	54249	328586	230614	213342	342453	1259362	636952	330394	122133	89260	241727	577819	103171	26418	73041	40290	96936	119355	67867	51174	1089415	92399	78350	129183	118335	129012	144599	107465	65241
leucine	157832	1303823	7477	2602204	31226	20296	46773	118705	39542	65395	160924	22873	111485	315763	38385	8253	67624	8190	317948	93411	43213	12293	61646	436061	35013	195781	48214	62893	131966	19909	398922	63991	169994	405314	398693	44136	61434	28276	32940	264065	33527	11793	25300	169271	92759	69739	486750	195931	38214	58496	3563384	127369	30748	85511	40203	85798	72748	31986	69778	570231	253823	46067	78836	7101	49528	43407	7677	156662	254218	98976	107584	89660	455854	294133	737873	44647	435538	15067	8987	77552	50427	15610	17617	680191	131509	226706	124581	99359	128972	145886	100146	466448
proline	301702	1730280	22519	3104987	32105	38815	34949	146299	49400	76876	190274	24617	210195	682541	92970	24422	92048	18966	424125	127123	45519	9997	103283	641868	78323	404611	85191	106839	149754	26949	387529	113222	343326	1149279	573965	79606	62121	69465	40204	280651	43768	19970	64661	93356	167706	120431	612236	165405	62749	80731	3937920	277553	54431	100013	48776	41962	97307	53633	68894	581638	436464	49190	101968	9172	47405	67235	11736	177070	189968	111063	61420	118971	442721	496432	1547563	49609	586612	22264	7859	54313	32495	16359	22178	837930	226432	183415	147219	88119	126297	200194	106603	203511
ornithine 4TMS	158557	635002	5177	1482725	7877	7508	12298	32526	6898	27267	98123	4810	21087	387157	23883	7875	28448	4311	87806	57556	12293	2149	19254	88329	25121	93213	19000	19898	61308	8320	125083	21326	75978	251610	241331	30483	15173	34502	9516	157534	16053	11306	28549	18398	30846	29278	430891	85229	32979	19046	1427126	179096	14714	8020	9711	3781	39818	17602	119092	112533	107129	7987	33619	3099	16874	32054	4132	75130	119909	31217	38034	56405	253897	182227	725592	16168	227120	26635	1532	22380	6593	2081	5725	802118	75876	147826	44609	55165	24970	78020	57117	69007
histidine 2	146268	1150873	1917	1555680	4720	1502	17588	39735	15348	16534	87621	1171	36394	96665	22327	2011	6914	2751	75925	39350	12111	1334	31833	164649	4429	94053	5868	1304	2107	3846	126170	19044	14371	266648	59625	28183	10456	10331	3730	174631	4891	2866	4308	34839	35808	40169	244644	36009	10663	6170	1998736	53240	2889	19162	14300	1966	11304	16386	91759	182155	82806	1916	28538	1553	2285	1840	1501	49715	201783	3964	7717	6118	287891	138309	692350	2161	192617	3979	1751	5424	4999	1884	1765	336485	27041	7499	29053	28019	10906	53461	37054	73188
creatine major dehydrated TMS3	5048	100279	1586	224378	3632	541	1522	6030	1729	2143	95016	1244	118079	2440	3494	6602	1932	143	27591	2417	10965	285	3003	404588	1573	125447	3984	3324	24600	512	15825	4782	11164	12767	95799	433	3057	11690	3241	141304	4718	1392	49	3626	3711	13765	275692	11311	11102	906	365335	1351	4004	602	4691	66313	14890	1616	972	69626	155352	4866	158	1928	25692	31399	254	23770	25507	17191	11211	34313	49404	459081	13242	26500	78667	645	378	7276	3401	187	1066	287478	97860	19974	22558	42899	97710	9107	19331	42064
isoleucine	149911	863849	5818	1588248	18742	14104	26838	76100	26474	35457	111133	15522	69432	288023	32083	8700	48164	8433	241488	64609	27597	9072	43449	230511	26867	136182	36616	49457	89283	14177	287464	62340	125180	251669	266086	35739	42046	32158	21289	182014	23198	9373	25488	82765	84418	53166	292939	109885	24916	38908	2145983	112339	14585	53994	24832	53106	50358	27440	45767	376490	189429	27636	52456	5694	38722	44458	7316	103403	155956	58260	70761	62151	275044	184308	500772	34371	307155	13055	5187	41707	25970	11278	12786	445544	103800	152782	82942	62223	65587	104918	62771	213086
glutamine 3TMS major	6400	154621	1690	353528	1792	1267	2848	17688	4567	8890	12529	635	17782	18793	10063	1669	14510	530	29590	8483	2938	745	4303	67987	7660	37004	5663	5567	4518	843	38685	9414	23931	145635	59255	2756	2315	8841	4099	36610	4061	2056	1593	5637	4081	7377	23996	10649	2964	10987	448512	14412	3831	8950	5453	733	5772	2135	7195	52731	17476	1723	6450	956	5488	4396	723	25001	27755	10020	4375	24206	48150	45989	130691	1475	60055	1098	732	5334	2911	320	499	43170	9622	14240	28224	18108	6425	17054	3926	19249
trans-4-hydroxy-L-proline minor1	387	1591	1064	1819	930	1204	665	973	1375	1035	1267	1159	1373	1326	1129	1268	2430	1209	1513	1398	1139	1361	998	1171	1279	779	1162	880	1715	1167	1714	1477	1408	1904	2035	731	962	2307	632	1537	1636	2276	1833	1319	1931	1966	2088	2176	1985	1818	2107	2123	1439	1829	801	3156	2441	2372	2732	3016	2479	1806	1302	1756	1995	1866	1403	2138	1212	2151	2277	2047	2144	1609	1853	2241	1968	2357	1657	1632	1917	2189	1617	13120	2467	1801	2170	2703	15672	1976	1804	1356
pentadecanoic acid	2521	17958	12996	35108	17845	5180	10601	6204	1806	9349	2861	3030	3810	1948	2933	8455	6999	1307	6056	841	7849	986	3196	23068	1635	9153	4573	13706	5680	2347	4468	2578	16922	278043	8405	1830	27761	27730	9172	5189	11402	7330	2113	8766	3203	4718	31295	3825	7734	6554	50695	1964	13610	2814	13506	2695	13039	3659	4368	19128	18453	9081	2910	8628	3429	25813	4160	5223	10225	6896	2008	6751	14771	14572	170917	14599	11553	6289	4288	4294	4349	2837	2224	29829	6454	4204	9808	11610	9659	3530	4503	14105
monomyristin	15187	19046	22937	12459	26845	21734	18609	21223	4764	27866	8422	6780	4657	6594	7469	16399	19186	7150	6956	2051	5347	3041	9666	20001	8332	23392	14326	15307	13925	11972	4542	8730	15553	57627	19356	9469	20715	20580	11346	15799	28680	29671	8436	10549	13729	17922	11945	11859	29883	21480	20551	9190	48477	8182	18637	22236	27762	17234	8937	35034	33319	17842	8757	34958	13820	11046	15168	9874	11820	13748	5128	21925	11052	36804	16259	49506	18490	24460	13371	8574	11073	10280	6866	7529	11865	15578	23083	20261	50195	9808	4531	11270
succinic acid	987115	756463	288712	2749184	423985	269399	159425	294824	129642	768580	2754596	144186	159961	1531695	109529	355639	170750	80233	166289	46440	72950	36291	115350	858196	129502	629529	83722	380854	2793416	270682	170607	82359	586206	1273068	722499	280812	238743	217185	603485	3391986	484346	532817	139809	2850283	386397	75376	3872902	100301	414992	467065	3657834	269664	502612	232164	690711	3498708	350863	455312	3609645	167544	724286	327673	268752	642739	182536	301480	261727	147436	3893762	133253	114357	197988	4046332	991557	2615450	1011625	578955	483116	132065	73532	175403	211424	125390	4129506	287560	3926435	244174	552176	4145265	183910	98050	3921084
alanine	1576028	5268528	71947	6958700	186306	112831	205268	459494	181704	226820	847151	97015	387935	4524525	321694	96322	398894	124652	1553395	545164	198611	75222	360279	1284498	255095	1516759	260899	340325	565671	98382	1858299	436360	880398	2773569	2799255	523570	395723	398309	186254	1274003	184207	125390	377502	316641	1069921	411836	2610265	626134	156983	329259	8286149	1706559	173992	424840	187501	128327	247057	352617	515892	1707872	1748390	125186	525948	61557	275650	408268	89498	655495	1104427	580775	395953	758879	1800537	1719666	5016227	251388	2143288	205867	37154	217558	120879	71106	77655	4403270	826155	987614	454146	401259	357259	809880	367393	738417
glucose	98188	36935	57693	279813	95090	3527	90289	34420	3589	137756	6842	516	7332	422	3329	3928	4896	4407	245	1451	7734	1902	37554	178946	22678	142594	12734	1239	32713	44846	5263	2744	1107	255633	90729	35432	39793	5852	17145	38359	26024	30411	1178	2262	4744	14229	14723	14524	69565	3778	350424	4311	131570	2280	45281	13112	54894	43960	13661	2966	83264	854	8267	4374	816	696	1710	10956	4776	2335	1326	26262	3346	224266	46235	5530	20621	32106	5195	2424	4528	548	562	15302	9023	19553	6102	20185	69942	2573	2567	3510
glucose 2	14686	5263	9385	41225	14646	540	12996	5645	719	22290	1055	131	1019	58	600	610	788	675	29	252	1195	343	5926	28172	3112	22162	1995	230	5279	6960	771	416	279	37238	13122	4916	6199	1006	2584	6186	4931	4974	151	912	698	2258	2320	2386	11339	676	54507	712	20239	387	707	2026	8679	6804	2271	399	13689	134	528	411	114	68	262	1805	691	350	254	4128	526	31617	2850	541	3161	4897	802	425	735	51	79	2615	1305	3223	841	3113	10357	464	400	673
enolpyruvate nist	12020	33889	11254	7179	14784	8785	17045	12592	6723	10647	6974	6578	3416	9989	4178	7818	8117	5246	4601	4778	6594	5355	15386	15745	8333	14806	7449	6476	9982	8476	6667	6636	10695	23608	20320	9134	14776	9263	7237	11401	13568	13880	7418	13421	8045	14423	14457	13413	11426	8380	22748	7739	10467	5626	15920	8536	13470	10011	5454	18563	17456	7866	7150	14347	7647	9450	11352	8740	7235	6572	7311	11876	8248	23696	16685	20912	7664	9853	5670	5614	7921	5826	6631	14217	10957	11024	10873	12148	26898	6656	6820	7000
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	retention index	quantified m/z	PubChem ID	KEGG ID
stearic acid	788356	117
z dioctylphtalate	891860	149
glycine	370374	174
glycerol	346514	205
urea	329250	100
1,5-anhydroglucitol	635618	217
oxoproline	486729	156
benzoic acid	338781	179
phthalate ester	644918	149
citric acid	619803	273
oleic acid	779249	339
beta-hydroxybutyric acid	280289	147
myristic acid	634958	285
pelargonic acid	399814	215
2-hydroxybutanoic acid	259826	131
arachidiic acid	856790	117
heptadecanoic acid	751505	117
alpha-ketoglutarate	508594	198
lactic acid	219176	117
valine	315026	144
caprylic acid	344270	201
shikimic acid	613725	204
salicylic acid	481513	267
N-acetyl-L-aspartic acid 1	548361	158
serine minor	339553	116
lysine	665216	156
aspartate minor	433670	160
uric acid	731820	441
serine	396979	204
phenylalanine	538950	218
threonine	411756	218
1-monostearin	960911	399
octadecanol	755925	327
tyrosine	672235	218
fructose	640102	217
maleimide	244991	154
cellobiose	936208	204
1-monopalmitin	902507	371
oxalic acid	260471	147
leucine	347456	158
proline	365741	142
ornithine 4TMS	621417	142
histidine 2	664188	154
creatine major dehydrated TMS3	503755	115
isoleucine	360577	158
glutamine 3TMS major	601223	156
trans-4-hydroxy-L-proline minor1	460442	158
pentadecanoic acid	675295	299
monomyristin	838994	343
succinic acid	371358	147
alanine	244959	116
glucose	651462	319
glucose 2	659971	319
enolpyruvate nist	235895	147
METABOLITES_END
#END