#METABOLOMICS WORKBENCH TEXT OUTPUT STUDY_ID:	ANALYSIS_ID:	
VERSION             	1
CREATED_ON          	2017-06-17
#PROJECT
PR:PROJECT_TITLE    	SIDS R01 preliminary data
PR:PROJECT_TYPE     	MS analysis
PR:PROJECT_SUMMARY  	SCFA analysis in SIDS
PR:INSTITUTE        	Childrens Hospital Boston
PR:DEPARTMENT       	Pathology
PR:LABORATORY       	Kinney Lab
PR:LAST_NAME        	Haynes
PR:FIRST_NAME       	Robin
PR:ADDRESS          	Boston, MA
PR:EMAIL            	robin.haynes@childrens.harvard.edu
PR:PHONE            	617-763-5782
PR:FUNDING_SOURCE   	
PR:PROJECT_COMMENTS 	
PR:PUBLICATIONS     	
#STUDY
ST:STUDY_TITLE      	SCFA profile in infants dying of SIDS
ST:STUDY_TYPE       	MS analysis
ST:STUDY_SUMMARY    	Analysis of SCFA profile in infants dying of SIDS compared to infants dying of controls.
ST:INSTITUTE        	University of Michigan
ST:DEPARTMENT       	Biomedical Research Core Facilities
ST:LABORATORY       	Metabolomics core
ST:LAST_NAME        	Kachman
ST:FIRST_NAME       	Maureen
ST:ADDRESS          	6300 Brehm Tower, 1000 Wall Street, Ann Arbor, MI 48105-5714
ST:EMAIL            	mkachman@med.umich.edu
ST:PHONE            	(734) 232-8175
ST:SUBMIT_DATE      	06/14/2016 01:24:16 PM
ST:NUM_GROUPS       	37
ST:TOTAL_SUBJECTS   	18
ST:STUDY_COMMENTS   	
#SUBJECT_SAMPLE_FACTORS:          	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS            	SU0014846	S00022724	Gestational age (weeks):52.0 | PCA (weeks):SIDS | PMI (hours):12.0 | Postnatal age (weeks):40.0	
SUBJECT_SAMPLE_FACTORS            	SU0014847	S00022725	Gestational age (weeks):52.0 | PCA (weeks):SIDS | PMI (hours):12.0 | Postnatal age (weeks):40.0	
SUBJECT_SAMPLE_FACTORS            	SU0014848	S00022726	Gestational age (weeks):53.0 | PCA (weeks):SIDS | PMI (hours):13.0 | Postnatal age (weeks):40.0	
SUBJECT_SAMPLE_FACTORS            	SU0014849	S00022727	Gestational age (weeks):55.0 | PCA (weeks):SIDS | PMI (hours):15.0 | Postnatal age (weeks):40.0	
SUBJECT_SAMPLE_FACTORS            	SU0014850	S00022728	Gestational age (weeks):50.7 | PCA (weeks):controls | PMI (hours):10.7 | Postnatal age (weeks):40.0	
SUBJECT_SAMPLE_FACTORS            	SU0014851	S00022729	Gestational age (weeks):54.9 | PCA (weeks):SIDS | PMI (hours):15.9 | Postnatal age (weeks):39.0	
SUBJECT_SAMPLE_FACTORS            	SU0014852	S00022730	Gestational age (weeks):42.9 | PCA (weeks):control | PMI (hours):11.9 | Postnatal age (weeks):31.0	
SUBJECT_SAMPLE_FACTORS            	SU0014853	S00022731	Gestational age (weeks):55.4 | PCA (weeks):SIDS | PMI (hours):13.4 | Postnatal age (weeks):42.0	
SUBJECT_SAMPLE_FACTORS            	SU0014854	S00022732	Gestational age (weeks):51.6 | PCA (weeks):SIDS | PMI (hours):14.6 | Postnatal age (weeks):37.0	
SUBJECT_SAMPLE_FACTORS            	SU0014855	S00022733	Gestational age (weeks):49.3 | PCA (weeks):SIDS | PMI (hours):11.3 | Postnatal age (weeks):38.0	
SUBJECT_SAMPLE_FACTORS            	SU0014856	S00022734	Gestational age (weeks):55.4 | PCA (weeks):SIDS | PMI (hours):15.4 | Postnatal age (weeks):40.0	
SUBJECT_SAMPLE_FACTORS            	SU0014857	S00022735	Gestational age (weeks):51.3 | PCA (weeks):SIDS | PMI (hours):11.3 | Postnatal age (weeks):40.0	
SUBJECT_SAMPLE_FACTORS            	SU0014858	S00022736	Gestational age (weeks):53.3 | PCA (weeks):Control | PMI (hours):15.3 | Postnatal age (weeks):38.0	
SUBJECT_SAMPLE_FACTORS            	SU0014859	S00022737	Gestational age (weeks):47.7 | PCA (weeks):SIDS | PMI (hours):10.7 | Postnatal age (weeks):37.0	
SUBJECT_SAMPLE_FACTORS            	SU0014860	S00022738	Gestational age (weeks):55.1 | PCA (weeks):SIDS | PMI (hours):15.1 | Postnatal age (weeks):40.0	
SUBJECT_SAMPLE_FACTORS            	SU0014861	S00022739	Gestational age (weeks):51.3 | PCA (weeks):Control | PMI (hours):11.3 | Postnatal age (weeks):40.0	
SUBJECT_SAMPLE_FACTORS            	SU0014862	S00022740	Gestational age (weeks):50.1 | PCA (weeks):SIDS | PMI (hours):10.1 | Postnatal age (weeks):40.0	
SUBJECT_SAMPLE_FACTORS            	SU0014863	S00022741	Gestational age (weeks):53.0 | PCA (weeks):Control | PMI (hours):13.0 | Postnatal age (weeks):40.0	
#SUBJECT
SU:SUBJECT_TYPE                   	HUMAN
SU:SUBJECT_SPECIES                	Homo sapiens
SU:TAXONOMY_ID                    	9606
#COLLECTION
CO:COLLECTION_SUMMARY             	-
#TREATMENT
TR:TREATMENT_SUMMARY              	-
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY             	-
SP:SAMPLEPREP_PROTOCOL_FILENAME   	A007 - Short Chain Fatty Acids.pdf
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE            	
CH:INSTRUMENT_NAME                	GC_7890N MS_5975 (Agilent)
CH:COLUMN_NAME                    	 ()
CH:METHODS_FILENAME               	WAXPLUS_100-250C_3_SPLITLESS_SIM.M
#ANALYSIS
AN:ANALYSIS_TYPE                  	MS
AN:INSTRUMENT_NAME                	GC_7890N MS_5975 (Agilent)
AN:ANALYSIS_PROTOCOL_FILE         	A007 - Short Chain Fatty Acids.pdf
AN:ACQUISITION_PARAMETERS_FILE    	WAXPLUS_100-250C_3_SPLITLESS_SIM.M
AN:PROCESSING_PARAMETERS_FILE     	-
#MS
MS:INSTRUMENT_TYPE                	Q
MS:MS_TYPE                        	EI
MS:ION_MODE                       	POSITIVE
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	uM
MS_METABOLITE_DATA_START
Sample	S00022724	S00022725	S00022726	S00022727	S00022728	S00022729	S00022730	S00022731	S00022732	S00022733	S00022734	S00022735	S00022736	S00022737	S00022738	S00022739	S00022740	S00022741
Factors	Gestational age (weeks):52.0 | PCA (weeks):SIDS | PMI (hours):12.0 | Postnatal age (weeks):40.0	Gestational age (weeks):52.0 | PCA (weeks):SIDS | PMI (hours):12.0 | Postnatal age (weeks):40.0	Gestational age (weeks):53.0 | PCA (weeks):SIDS | PMI (hours):13.0 | Postnatal age (weeks):40.0	Gestational age (weeks):55.0 | PCA (weeks):SIDS | PMI (hours):15.0 | Postnatal age (weeks):40.0	Gestational age (weeks):50.7 | PCA (weeks):controls | PMI (hours):10.7 | Postnatal age (weeks):40.0	Gestational age (weeks):54.9 | PCA (weeks):SIDS | PMI (hours):15.9 | Postnatal age (weeks):39.0	Gestational age (weeks):42.9 | PCA (weeks):control | PMI (hours):11.9 | Postnatal age (weeks):31.0	Gestational age (weeks):55.4 | PCA (weeks):SIDS | PMI (hours):13.4 | Postnatal age (weeks):42.0	Gestational age (weeks):51.6 | PCA (weeks):SIDS | PMI (hours):14.6 | Postnatal age (weeks):37.0	Gestational age (weeks):49.3 | PCA (weeks):SIDS | PMI (hours):11.3 | Postnatal age (weeks):38.0	Gestational age (weeks):55.4 | PCA (weeks):SIDS | PMI (hours):15.4 | Postnatal age (weeks):40.0	Gestational age (weeks):51.3 | PCA (weeks):SIDS | PMI (hours):11.3 | Postnatal age (weeks):40.0	Gestational age (weeks):53.3 | PCA (weeks):Control | PMI (hours):15.3 | Postnatal age (weeks):38.0	Gestational age (weeks):47.7 | PCA (weeks):SIDS | PMI (hours):10.7 | Postnatal age (weeks):37.0	Gestational age (weeks):55.1 | PCA (weeks):SIDS | PMI (hours):15.1 | Postnatal age (weeks):40.0	Gestational age (weeks):51.3 | PCA (weeks):Control | PMI (hours):11.3 | Postnatal age (weeks):40.0	Gestational age (weeks):50.1 | PCA (weeks):SIDS | PMI (hours):10.1 | Postnatal age (weeks):40.0	Gestational age (weeks):53.0 | PCA (weeks):Control | PMI (hours):13.0 | Postnatal age (weeks):40.0
PROPIONIC ACID	202.9263671	106.928825	102.0840149	239.5722991	33.9870557	133.7386918	200.5435392	233.6771852	145.8435713	66.34466782	124.3781664	130.3780521	82.60647934	69.48372358	122.3547624	31.09274835	167.3133897	228.4813855
ISOVALERIC ACID	4.671387332	2.50639228	4.656060969	3.811398622	.186391294	2.434633759	1.883157552	3.331270115	3.106973593	.775996598	.466968649	1.45805234	9.427046209	1.099125099	2.010110114	.33086732	.314343629	9.956840477
ACETIC ACID	1859.273617	1241.429298	1783.674577	2864.869782	961.3052932	1337.322817	757.4520181	1700.934603	2069.207113	1188.937429	1042.045496	1297.536758	1529.421608	1274.518171	758.3160517	897.3288981	1845.243228	1006.899131
BUTYRIC ACID	38.36893315	45.10237663	55.28732386	128.1226542	26.62271448	78.23139046	75.02367183	92.68244992	75.8268664	85.65633991	62.89476277	56.5321664	57.75829172	150.4533794	39.4273123	46.35161801	46.65494144	39.72740455
OCTANOIC ACID	9.79419761	2.321918132	1.765569947	2.795629343	.243156797	2.685758555	25.57249726	2.734537967	23.97798914	3.453646843	2.258425757	19.17800214	3.543662301	4.560879337	12.03052138	.4719509	.350788311	83.76254692
ISOBUTYRIC ACID	3.350658175	2.619765098	3.63512407	3.657259	2.993129656	5.618895	4.189266087	1.375170669	6.787542305	3.02541576	.280374993	2.60880359	9.818822718	4.451399319	5.443149131	2.009398295	1.391108275	7.368240525
VALERIC ACID	6.526351369	8.821769056	13.13191973	9.796360769	2.041156941	5.625155143	3.652545745	13.63707292	13.8867257	7.945148851	7.203837952	4.813417906	10.32515729	6.225519908	2.502289497	.577487872	4.015104008	3.445972003
HEXANOIC ACID	18.48031244	20.07317095	12.02459	28.06087371	7.93408798	14.91911359	12.68678558	33.47735624	30.62266735	35.30213271	23.66822744	26.94654594	23.5575931	29.95166268	21.31672253	12.98727279	14.40277961	24.25187694
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	moverz_quant	ri	ri_type	pubchem_id	inchi_key	kegg_id	other_id	other_id_type
PROPIONIC ACID				1032				
ISOVALERIC ACID				10430				
ACETIC ACID				176				
BUTYRIC ACID				264				
OCTANOIC ACID				379				
ISOBUTYRIC ACID				6590				
VALERIC ACID				7991				
HEXANOIC ACID				8892				
METABOLITES_END
