#METABOLOMICS WORKBENCH salvarez_20230619_130528 DATATRACK_ID:4099 STUDY_ID:ST002741 ANALYSIS_ID:AN004571 PROJECT_ID:PR001706
VERSION             	1
CREATED_ON             	August 10, 2023, 11:08 am
#PROJECT
PR:PROJECT_TITLE                 	Integration of Meta-Multi-Omics Data Using Probabilistic Graphs and External
PR:PROJECT_TITLE                 	Knowledge
PR:PROJECT_SUMMARY               	Multi-omics has the promise to provide a detailed molecular picture for
PR:PROJECT_SUMMARY               	biological systems. Although obtaining multi-omics data is relatively easy,
PR:PROJECT_SUMMARY               	methods that analyze such data have been lagging. In this paper, we present an
PR:PROJECT_SUMMARY               	algorithm that uses probabilistic graph representations and external knowledge
PR:PROJECT_SUMMARY               	to perform optimum structure learning and deduce a multifarious interaction
PR:PROJECT_SUMMARY               	network for multi-omics data from a bacterial community. Kefir grain, a
PR:PROJECT_SUMMARY               	microbial community that ferments milk and creates kefir, represents a
PR:PROJECT_SUMMARY               	self-renewing, stable, natural microbial community. Kefir has been shown to
PR:PROJECT_SUMMARY               	associate with a wide range of health benefits. We obtained a controlled
PR:PROJECT_SUMMARY               	bacterial community using the two most abundant and well-studied species in
PR:PROJECT_SUMMARY               	kefir grains: Lentilactobacillus kefiri and Lactobacillus kefiranofaciens. We
PR:PROJECT_SUMMARY               	applied growth temperatures of 30°C and 37°C, and obtained transcriptomic,
PR:PROJECT_SUMMARY               	metabolomic, and proteomic data for the same 20 samples (10 samples per
PR:PROJECT_SUMMARY               	temperature). We obtained a multi-omics interaction network, which generated
PR:PROJECT_SUMMARY               	insights that would not have been possible with single-omics analysis. We
PR:PROJECT_SUMMARY               	identified interactions among transcripts, proteins, and metabolites suggesting
PR:PROJECT_SUMMARY               	active toxin/antitoxin systems. We also observed multifarious interactions that
PR:PROJECT_SUMMARY               	involved the shikimate pathway. These observations helped explain bacterial
PR:PROJECT_SUMMARY               	adaptation to different stress conditions, co-aggregation, and increased
PR:PROJECT_SUMMARY               	activation of L. kefiranofaciens at 37°C.
PR:INSTITUTE                     	University of Nebraska -Lincoln
PR:LAST_NAME                     	Alvarez
PR:FIRST_NAME                    	Sophie
PR:ADDRESS                       	1901 Vine st, Lincoln, Nebraska, 68588, USA
PR:EMAIL                         	salvarez@unl.edu
PR:PHONE                         	4024724575
#STUDY
ST:STUDY_TITLE                   	Integration of Meta-Multi-Omics Data Using Probabilistic Graphs and External
ST:STUDY_TITLE                   	Knowledge
ST:STUDY_SUMMARY                 	Multi-omics has the promise to provide a detailed molecular picture for
ST:STUDY_SUMMARY                 	biological systems. Although obtaining multi-omics data is relatively easy,
ST:STUDY_SUMMARY                 	methods that analyze such data have been lagging. In this paper, we present an
ST:STUDY_SUMMARY                 	algorithm that uses probabilistic graph representations and external knowledge
ST:STUDY_SUMMARY                 	to perform optimum structure learning and deduce a multifarious interaction
ST:STUDY_SUMMARY                 	network for multi-omics data from a bacterial community. Kefir grain, a
ST:STUDY_SUMMARY                 	microbial community that ferments milk and creates kefir, represents a
ST:STUDY_SUMMARY                 	self-renewing, stable, natural microbial community. Kefir has been shown to
ST:STUDY_SUMMARY                 	associate with a wide range of health benefits. We obtained a controlled
ST:STUDY_SUMMARY                 	bacterial community using the two most abundant and well-studied species in
ST:STUDY_SUMMARY                 	kefir grains: Lentilactobacillus kefiri and Lactobacillus kefiranofaciens. We
ST:STUDY_SUMMARY                 	applied growth temperatures of 30°C and 37°C, and obtained transcriptomic,
ST:STUDY_SUMMARY                 	metabolomic, and proteomic data for the same 20 samples (10 samples per
ST:STUDY_SUMMARY                 	temperature). We obtained a multi-omics interaction network, which generated
ST:STUDY_SUMMARY                 	insights that would not have been possible with single-omics analysis. We
ST:STUDY_SUMMARY                 	identified interactions among transcripts, proteins, and metabolites suggesting
ST:STUDY_SUMMARY                 	active toxin/antitoxin systems. We also observed multifarious interactions that
ST:STUDY_SUMMARY                 	involved the shikimate pathway. These observations helped explain bacterial
ST:STUDY_SUMMARY                 	adaptation to different stress conditions, co-aggregation, and increased
ST:STUDY_SUMMARY                 	activation of L. kefiranofaciens at 37°C.
ST:INSTITUTE                     	University of Nebraska-Lincoln
ST:LAST_NAME                     	Alvarez
ST:FIRST_NAME                    	Sophie
ST:ADDRESS                       	1901 Vine St
ST:EMAIL                         	salvarez@unl.edu
ST:PHONE                         	4024724575
#SUBJECT
SU:SUBJECT_TYPE                  	Cultured cells
SU:SUBJECT_SPECIES               	Lentilactobacillus kefiri
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data
SUBJECT_SAMPLE_FACTORS           	-	1130P	Treatment:30C	Sample Type=Cell Pellet (Lactobacillus kefiri and Lactobacillus kefiranofaciens); RAW_FILE_NAME=20210730_HP5MS_RI20210225_split_HO_1130P.abf
SUBJECT_SAMPLE_FACTORS           	-	230P	Treatment:30C	Sample Type=Cell Pellet (Lactobacillus kefiri and Lactobacillus kefiranofaciens); RAW_FILE_NAME=20210730_HP5MS_RI20210225_split_HO_230P.abf
SUBJECT_SAMPLE_FACTORS           	-	330P	Treatment:30C	Sample Type=Cell Pellet (Lactobacillus kefiri and Lactobacillus kefiranofaciens); RAW_FILE_NAME=20210730_HP5MS_RI20210225_split_HO_330P.abf
SUBJECT_SAMPLE_FACTORS           	-	430P	Treatment:30C	Sample Type=Cell Pellet (Lactobacillus kefiri and Lactobacillus kefiranofaciens); RAW_FILE_NAME=20210730_HP5MS_RI20210225_split_HO_430P.abf
SUBJECT_SAMPLE_FACTORS           	-	530P	Treatment:30C	Sample Type=Cell Pellet (Lactobacillus kefiri and Lactobacillus kefiranofaciens); RAW_FILE_NAME=20210730_HP5MS_RI20210225_split_HO_530P.abf
SUBJECT_SAMPLE_FACTORS           	-	630P	Treatment:30C	Sample Type=Cell Pellet (Lactobacillus kefiri and Lactobacillus kefiranofaciens); RAW_FILE_NAME=20210730_HP5MS_RI20210225_split_HO_630P.abf
SUBJECT_SAMPLE_FACTORS           	-	730P	Treatment:30C	Sample Type=Cell Pellet (Lactobacillus kefiri and Lactobacillus kefiranofaciens); RAW_FILE_NAME=20210730_HP5MS_RI20210225_split_HO_730P.abf
SUBJECT_SAMPLE_FACTORS           	-	830P	Treatment:30C	Sample Type=Cell Pellet (Lactobacillus kefiri and Lactobacillus kefiranofaciens); RAW_FILE_NAME=20210730_HP5MS_RI20210225_split_HO_830P.abf
SUBJECT_SAMPLE_FACTORS           	-	930P	Treatment:30C	Sample Type=Cell Pellet (Lactobacillus kefiri and Lactobacillus kefiranofaciens); RAW_FILE_NAME=20210730_HP5MS_RI20210225_split_HO_930P.abf
SUBJECT_SAMPLE_FACTORS           	-	1030P	Treatment:30C	Sample Type=Cell Pellet (Lactobacillus kefiri and Lactobacillus kefiranofaciens); RAW_FILE_NAME=20210730_HP5MS_RI20210225_split_HO_1030P.abf
SUBJECT_SAMPLE_FACTORS           	-	137P	Treatment:37C	Sample Type=Cell Pellet (Lactobacillus kefiri and Lactobacillus kefiranofaciens); RAW_FILE_NAME=20210730_HP5MS_RI20210225_split_HO_137P.abf
SUBJECT_SAMPLE_FACTORS           	-	237P	Treatment:37C	Sample Type=Cell Pellet (Lactobacillus kefiri and Lactobacillus kefiranofaciens); RAW_FILE_NAME=20210730_HP5MS_RI20210225_split_HO_237P.abf
SUBJECT_SAMPLE_FACTORS           	-	337P	Treatment:37C	Sample Type=Cell Pellet (Lactobacillus kefiri and Lactobacillus kefiranofaciens); RAW_FILE_NAME=20210730_HP5MS_RI20210225_split_HO_337P.abf
SUBJECT_SAMPLE_FACTORS           	-	437P	Treatment:37C	Sample Type=Cell Pellet (Lactobacillus kefiri and Lactobacillus kefiranofaciens); RAW_FILE_NAME=20210730_HP5MS_RI20210225_split_HO_437P.abf
SUBJECT_SAMPLE_FACTORS           	-	537P	Treatment:37C	Sample Type=Cell Pellet (Lactobacillus kefiri and Lactobacillus kefiranofaciens); RAW_FILE_NAME=20210730_HP5MS_RI20210225_split_HO_537P.abf
SUBJECT_SAMPLE_FACTORS           	-	637P	Treatment:37C	Sample Type=Cell Pellet (Lactobacillus kefiri and Lactobacillus kefiranofaciens); RAW_FILE_NAME=20210730_HP5MS_RI20210225_split_HO_637P.abf
SUBJECT_SAMPLE_FACTORS           	-	737P	Treatment:37C	Sample Type=Cell Pellet (Lactobacillus kefiri and Lactobacillus kefiranofaciens); RAW_FILE_NAME=20210730_HP5MS_RI20210225_split_HO_737P.abf
SUBJECT_SAMPLE_FACTORS           	-	837P	Treatment:37C	Sample Type=Cell Pellet (Lactobacillus kefiri and Lactobacillus kefiranofaciens); RAW_FILE_NAME=20210730_HP5MS_RI20210225_split_HO_837P.abf
SUBJECT_SAMPLE_FACTORS           	-	937P	Treatment:37C	Sample Type=Cell Pellet (Lactobacillus kefiri and Lactobacillus kefiranofaciens); RAW_FILE_NAME=20210730_HP5MS_RI20210225_split_HO_937P.abf
SUBJECT_SAMPLE_FACTORS           	-	1037P	Treatment:37C	Sample Type=Cell Pellet (Lactobacillus kefiri and Lactobacillus kefiranofaciens); RAW_FILE_NAME=20210730_HP5MS_RI20210225_split_HO_1037P.abf
#COLLECTION
CO:COLLECTION_SUMMARY            	All samples were initially inoculated with a mixed culture of L. kefiri and L.
CO:COLLECTION_SUMMARY            	kefiranofaciens inoculum blended from 3-day cultures. 20 mL MRS medium was
CO:COLLECTION_SUMMARY            	inocu-lated with 0.5 mL of the combined inoculum and incubated for 3 days, one
CO:COLLECTION_SUMMARY            	set of 10 at 30°C, and another set of 10 at 37°C. For controls, L. kefiri and
CO:COLLECTION_SUMMARY            	L. kefiranofaciens were inoculated in triplicate for each temperature. The tubes
CO:COLLECTION_SUMMARY            	were removed from the incubator after 3 days, and 0.1 mL of each sample was
CO:COLLECTION_SUMMARY            	placed in a 96 well plate for OD (600 nm) analysis. Samples were then
CO:COLLECTION_SUMMARY            	centrifuged (3000×g, 4°C, 10 min), and the supernatant was removed and frozen
CO:COLLECTION_SUMMARY            	for further analysis. The pellet was washed in fresh MRS (pH 5.5), divided in
CO:COLLECTION_SUMMARY            	three aliquots, re-pelleted in microcentrifuge tubes, and frozen at -80°C for
CO:COLLECTION_SUMMARY            	subsequent transcriptomic, proteomic, and metabolomic analysis.
CO:SAMPLE_TYPE                   	Bacterial cells
#TREATMENT
TR:TREATMENT_SUMMARY             	All samples were initially inoculated with a mixed culture of L. kefiri and L.
TR:TREATMENT_SUMMARY             	kefiranofaciens inoculum blended from 3-day cultures. 20 mL MRS medium was
TR:TREATMENT_SUMMARY             	inoculated with 0.5 mL of the combined inoculum and incubated for 3 days, one
TR:TREATMENT_SUMMARY             	set of 10 at 30°C, and another set of 10 at 37°C. For controls, L. kefiri and
TR:TREATMENT_SUMMARY             	L. kefiranofaciens were inoculated in triplicate for each temperature. The tubes
TR:TREATMENT_SUMMARY             	were removed from the incubator after 3 days, and 0.1 mL of each sample was
TR:TREATMENT_SUMMARY             	placed in a 96 well plate for OD (600 nm) analysis. Samples were then
TR:TREATMENT_SUMMARY             	centrifuged (3000×g, 4°C, 10 min), and the supernatant was removed and frozen
TR:TREATMENT_SUMMARY             	for further analysis. The pellet was washed in fresh MRS (pH 5.5), divided in
TR:TREATMENT_SUMMARY             	three aliquots, re-pelleted in microcentrifuge tubes, and frozen at -80°C for
TR:TREATMENT_SUMMARY             	subsequent metabolomic analysis.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Cell pellets were washed 3 times with cold PBS to remove any cell media left
SP:SAMPLEPREP_SUMMARY            	after collection. The cell pellets were then extracted using cold 100% methanol
SP:SAMPLEPREP_SUMMARY            	and spiked with 40 μL of 10 pinitol (internal standard). A quality control (QC)
SP:SAMPLEPREP_SUMMARY            	sample was prepared by mixing the same amount of each sample into one. The
SP:SAMPLEPREP_SUMMARY            	supernatants were then dried down using a speed-vac and then resuspended in 20
SP:SAMPLEPREP_SUMMARY            	mg/mL methoxyamine hydrochloride reagent prepared in pure pyridine and incubated
SP:SAMPLEPREP_SUMMARY            	for 2 hr at 37 °C on a platform shaker at 1000 rpm. Next, for derivatization,
SP:SAMPLEPREP_SUMMARY            	the MSTFA +1% TMCS deri-vatization (ThermoFisher) was added to each sample,
SP:SAMPLEPREP_SUMMARY            	incubated for 30 min at 37°C on a platform shaker at 1000 rpm followed by a
SP:SAMPLEPREP_SUMMARY            	centrifugation for 10 min at 16,000 g prior to transferring the mixture to GC
SP:SAMPLEPREP_SUMMARY            	vials for injection into GC-MS.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	The GC-MS analysis was carried out with an Agilent GC (Model 7890B) and MS
CH:CHROMATOGRAPHY_SUMMARY        	Quadrupole (Model 5977A) (Agilent Technologies). The liquid injection was done
CH:CHROMATOGRAPHY_SUMMARY        	using a PAL System RSI 85 (PAL, Lake Elmo, MN, USA). The injector temperature
CH:CHROMATOGRAPHY_SUMMARY        	was 260°C; the MS transfer line was 230°C. Metabolites were separated on a 5%
CH:CHROMATOGRAPHY_SUMMARY        	phenyl 95% dimethylarylene siloxane HP-5MS 30 m, 0.25 mm, 0.25 μm capillary
CH:CHROMATOGRAPHY_SUMMARY        	column (Agilent Technologies), at constant flow 1.5 ml.min-1 of helium as a
CH:CHROMATOGRAPHY_SUMMARY        	carrier gas. One mi-croliter of derivatized sample was injected into the
CH:CHROMATOGRAPHY_SUMMARY        	injector operating in 1:5 split mode. The temperature of the column was
CH:CHROMATOGRAPHY_SUMMARY        	initially set to 60°C, and increased at a rate of 10°C.min−1 to 325°C.
CH:CHROMATOGRAPHY_TYPE           	GC
CH:INSTRUMENT_NAME               	Agilent 7890B
CH:COLUMN_NAME                   	Agilent HP5-MS (30m x 0.25mm, 0.25 um)
CH:SOLVENT_A                     	N/A for GC
CH:SOLVENT_B                     	N/A for GC
CH:SOLVENT_C                     	N/A for GC
CH:FLOW_GRADIENT                 	N/A for GC
CH:FLOW_RATE                     	1.5 ml/min
CH:COLUMN_TEMPERATURE            	60
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Agilent 5977A
MS:INSTRUMENT_TYPE               	Single quadrupole
MS:MS_TYPE                       	EI
MS:ION_MODE                      	POSITIVE
MS:MS_COMMENTS                   	The data was analyzed using MS-Dial (version 4.9) for peak detection,
MS:MS_COMMENTS                   	deconvolution, alignment, quantification, normalization, and identification.
MS:MS_COMMENTS                   	Putative identification of the metabolites was based on the Kovats retention
MS:MS_COMMENTS                   	index (RI) and the matching score of the mass spectra with the libraries. Two
MS:MS_COMMENTS                   	libraries were used, a local library made from running authentic standards with
MS:MS_COMMENTS                   	Kovats RI, and a public spectrum library, the curated Kovats RI with a total of
MS:MS_COMMENTS                   	28,220 compounds (last edited August 21th, 2022, which includes the Fiehn, RIKEN
MS:MS_COMMENTS                   	and MoNA databases). The peaks were manually curated reviewed for peak shape,
MS:MS_COMMENTS                   	chromatogram alignment integrity and MS/MS match, and the final list of
MS:MS_COMMENTS                   	compounds with RI similarities >95% were report-ed. The data was normalized
MS:MS_COMMENTS                   	based on the internal standard spiked in the samples during extraction and using
MS:MS_COMMENTS                   	LOWESS (locally weighted scatterplot smoothing) for QC-batch normalization.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	normalized intensity
MS_METABOLITE_DATA_START
Samples	137P	230P	237P	330P	337P	430P	437P	530P	537P	630P	637P	730P	737P	830P	837P	930P	937P	1030P	1037P	1130P
Factors	Treatment:37C	Treatment:30C	Treatment:37C	Treatment:30C	Treatment:37C	Treatment:30C	Treatment:37C	Treatment:30C	Treatment:37C	Treatment:30C	Treatment:37C	Treatment:30C	Treatment:37C	Treatment:30C	Treatment:37C	Treatment:30C	Treatment:37C	Treatment:30C	Treatment:37C	Treatment:30C
Pyruvic acid	4.9E+05	1.6E+05	3.0E+05	2.3E+05	2.7E+05	3.1E+05	2.1E+05	1.3E+05	2.1E+05	4.4E+05	3.8E+05	2.1E+05	5.9E+05	1.1E+05	3.1E+05	6.9E+04	9.4E+05	1.5E+05	3.4E+05	2.5E+05
LACTATE	9.8E+06	8.4E+06	8.4E+06	2.7E+06	7.8E+06	2.1E+06	7.7E+06	9.5E+06	8.2E+06	8.8E+06	8.7E+06	9.2E+06	1.0E+07	8.9E+06	9.5E+06	8.2E+06	9.1E+06	8.1E+06	1.0E+07	2.5E+06
Glycolic acid	3.5E+05	6.7E+05	2.5E+05	3.7E+05	2.6E+05	4.3E+05	2.1E+05	3.3E+05	2.2E+05	5.4E+05	3.4E+05	5.0E+05	4.2E+05	5.3E+05	2.4E+05	2.8E+05	3.8E+05	4.6E+05	2.5E+05	4.5E+05
VALINE	6.0E+06	8.5E+06	4.8E+06	8.1E+06	5.1E+06	8.4E+06	4.1E+06	7.3E+06	3.4E+06	8.7E+06	6.5E+06	9.0E+06	6.6E+06	8.8E+06	3.5E+06	6.4E+06	7.3E+06	8.1E+06	3.5E+06	8.2E+06
ALANINE	9.9E+06	8.4E+06	8.4E+06	8.6E+06	7.7E+06	8.8E+06	7.0E+06	9.5E+06	8.2E+06	8.8E+06	8.7E+06	9.2E+06	1.0E+07	8.9E+06	9.4E+06	8.3E+06	9.1E+06	8.2E+06	9.9E+06	9.2E+06
LEUCINE	9.5E+06	8.4E+06	8.0E+06	8.6E+06	7.7E+06	8.9E+06	7.2E+06	9.0E+06	6.3E+06	8.8E+06	8.6E+06	9.2E+06	9.8E+06	8.9E+06	6.5E+06	7.7E+06	9.1E+06	8.2E+06	6.9E+06	9.1E+06
beta-Hydroxybutyric acid	4.0E+04	7.8E+04	2.8E+04	4.8E+04	2.8E+04	5.8E+04	2.2E+04	4.3E+04	2.3E+04	6.6E+04	3.8E+04	6.1E+04	4.6E+04	6.9E+04	2.6E+04	3.5E+04	3.8E+04	6.2E+04	2.8E+04	5.3E+04
ISOLEUCINE	5.3E+06	8.3E+06	4.2E+06	6.0E+06	4.5E+06	6.7E+06	3.6E+06	4.8E+06	2.9E+06	8.2E+06	5.8E+06	6.5E+06	5.8E+06	6.6E+06	3.0E+06	3.9E+06	6.8E+06	6.6E+06	3.2E+06	5.7E+06
NORVALINE	6.4E+06	8.9E+06	4.3E+06	5.8E+06	3.7E+06	5.8E+06	3.2E+06	6.3E+06	4.0E+06	7.9E+06	4.6E+06	8.4E+06	8.3E+06	8.3E+06	5.0E+06	4.8E+06	7.3E+06	8.4E+06	5.6E+06	8.1E+06
SERINE	4.0E+06	7.5E+06	3.6E+06	5.0E+06	3.8E+06	5.6E+06	3.2E+06	4.0E+06	2.6E+06	6.5E+06	4.9E+06	5.3E+06	4.6E+06	5.4E+06	2.5E+06	3.8E+06	5.0E+06	5.4E+06	2.5E+06	4.9E+06
2-Aminoethanol	7.5E+05	1.2E+06	5.3E+05	6.2E+05	5.8E+05	7.3E+05	4.3E+05	5.2E+05	4.3E+05	1.0E+06	6.8E+05	7.9E+05	8.6E+05	8.4E+05	4.6E+05	3.7E+05	9.8E+05	8.1E+05	4.9E+05	7.3E+05
Glycerol	3.1E+06	2.5E+06	2.3E+06	2.1E+06	2.2E+06	2.7E+06	2.3E+05	2.3E+06	2.0E+06	2.4E+06	2.7E+06	2.9E+06	3.3E+06	8.4E+05	2.3E+06	2.0E+06	3.0E+06	2.9E+06	2.6E+06	3.0E+06
PHOSPHOENOLPYRUVATE	9.9E+06	5.0E+06	8.4E+06	4.8E+06	7.8E+06	5.6E+06	7.7E+06	9.5E+06	8.2E+06	5.1E+06	8.7E+06	9.2E+06	1.0E+07	8.9E+06	9.5E+06	5.0E+06	9.1E+06	8.2E+06	1.0E+07	9.2E+06
Nicotinic acid	2.1E+05	3.7E+05	1.7E+05	2.1E+05	1.8E+05	2.8E+05	1.4E+05	1.7E+05	1.3E+05	3.0E+05	2.3E+05	2.6E+05	2.4E+05	2.8E+05	1.4E+05	1.4E+05	2.5E+05	2.9E+05	1.3E+05	2.5E+05
THREONINE	3.4E+06	6.6E+06	3.6E+06	5.4E+06	3.7E+06	5.6E+06	3.4E+06	5.1E+06	2.9E+06	6.1E+06	4.5E+06	5.5E+06	4.3E+06	5.7E+06	2.4E+06	4.9E+06	4.0E+06	6.0E+06	2.6E+06	5.6E+06
GLYCINE	9.8E+06	8.4E+06	8.3E+06	8.6E+06	7.8E+06	8.9E+06	7.4E+06	9.5E+06	7.8E+06	8.8E+06	8.7E+06	9.2E+06	1.0E+07	8.9E+06	9.0E+06	8.3E+06	9.1E+06	8.2E+06	9.5E+06	9.2E+06
Succinic acid	9.8E+06	8.4E+06	8.4E+06	8.5E+06	7.8E+06	8.8E+06	7.7E+06	9.4E+06	8.2E+06	8.8E+06	8.7E+06	9.2E+06	1.0E+07	8.8E+06	9.4E+06	8.2E+06	9.1E+06	8.1E+06	9.8E+06	9.1E+06
Glyceric acid	3.1E+05	4.0E+05	2.4E+05	1.9E+05	2.6E+05	2.3E+05	2.0E+05	1.3E+05	1.8E+05	2.6E+05	3.3E+05	1.8E+05	3.5E+05	2.1E+05	2.1E+05	9.4E+04	4.1E+05	1.8E+05	2.1E+05	1.7E+05
URACIL	1.8E+06	3.9E+06	1.4E+06	2.0E+06	1.4E+06	2.5E+06	9.9E+05	1.7E+06	9.9E+05	2.9E+06	1.7E+06	2.3E+06	1.7E+06	2.6E+06	9.9E+05	1.5E+06	1.7E+06	3.0E+06	1.0E+06	2.4E+06
FUMARATE	1.1E+05	9.2E+05	9.3E+04	4.4E+05	9.2E+04	5.4E+05	8.7E+04	3.0E+05	6.3E+04	5.3E+05	1.2E+05	4.5E+05	1.2E+05	4.8E+05	7.7E+04	2.7E+05	1.3E+05	4.4E+05	7.5E+04	3.6E+05
Glutaric acid	2.2E+04	6.3E+04	1.7E+04	2.1E+04	1.8E+04	2.7E+04	1.3E+04	1.4E+04	1.3E+04	3.5E+04	2.1E+04	1.9E+04	2.4E+04	2.6E+04	1.4E+04	1.3E+04	3.0E+04	3.1E+04	1.3E+04	2.4E+04
THYMINE	2.8E+05	1.3E+06	2.0E+05	6.0E+05	2.2E+05	4.3E+05	1.5E+05	5.4E+05	1.4E+05	8.8E+05	2.8E+05	8.5E+05	2.9E+05	9.6E+05	1.4E+05	5.8E+05	3.4E+05	1.2E+06	1.5E+05	8.7E+05
THYMIDINE	1.6E+05	9.7E+05	1.5E+05	3.0E+05	1.7E+05	2.8E+05	1.4E+05	2.3E+05	1.1E+05	5.3E+05	2.5E+05	3.0E+05	1.7E+05	3.6E+05	9.3E+04	3.2E+05	2.0E+05	6.3E+05	1.0E+05	2.9E+05
BETA-ALANINE	3.6E+04	8.2E+04	2.6E+04	4.0E+04	3.0E+04	5.1E+04	2.3E+04	3.4E+04	2.0E+04	6.6E+04	3.7E+04	4.1E+04	4.1E+04	5.6E+04	2.1E+04	2.8E+04	4.7E+04	6.1E+04	2.1E+04	4.8E+04
beta-N-Methyl-amino-L-alanine	1.3E+06	1.6E+06	8.2E+05	9.4E+05	6.4E+05	9.2E+05	4.0E+05	1.8E+06	6.2E+05	1.3E+06	5.2E+05	2.3E+06	1.1E+06	2.4E+06	9.8E+05	1.1E+06	7.4E+05	2.3E+06	7.0E+05	1.6E+06
Homoserine	3.5E+05	1.6E+06	2.3E+05	7.1E+05	2.2E+05	3.3E+05	1.4E+05	1.2E+06	2.0E+05	1.1E+06	1.3E+05	2.9E+06	3.1E+05	1.9E+06	2.2E+05	9.4E+05	1.9E+05	1.5E+06	1.6E+05	1.0E+06
trans-4-hydroxy-L-proline	2.2E+04	7.3E+04	2.2E+04	5.2E+04	2.3E+04	5.0E+04	1.8E+04	4.6E+04	1.4E+04	6.9E+04	2.8E+04	5.2E+04	2.4E+04	6.9E+04	1.5E+04	4.6E+04	2.6E+04	7.3E+04	1.5E+04	5.5E+04
Citramalic acid	4.3E+04	3.8E+05	3.5E+04	1.8E+05	4.0E+04	2.0E+05	3.6E+04	1.0E+05	2.8E+04	1.8E+05	6.0E+04	9.0E+04	5.4E+04	1.2E+05	2.7E+04	6.5E+04	5.5E+04	8.9E+04	2.4E+04	8.2E+04
MALIC ACID	1.2E+06	5.1E+06	1.0E+06	3.4E+06	9.9E+05	4.0E+06	9.0E+05	3.0E+06	7.3E+05	4.5E+06	1.3E+06	3.6E+06	1.3E+06	4.1E+06	8.1E+05	2.1E+06	1.4E+06	3.0E+06	8.4E+05	2.9E+06
Asparagine	1.7E+05	2.7E+05	1.5E+05	9.9E+04	1.5E+05	2.1E+05	1.1E+05	1.4E+05	9.6E+04	2.1E+05	1.5E+05	1.8E+05	2.1E+05	1.5E+05	1.2E+05	1.0E+05	2.8E+05	1.7E+05	9.0E+04	2.3E+05
THREITOL	3.1E+05	8.0E+05	2.6E+05	3.7E+05	2.7E+05	4.2E+05	2.3E+05	3.0E+05	2.1E+05	6.0E+05	3.4E+05	5.1E+05	3.5E+05	5.8E+05	2.1E+05	2.5E+05	2.5E+05	3.2E+06	2.0E+05	4.7E+05
METHIONINE	2.0E+06	2.6E+06	1.4E+06	1.3E+06	1.3E+06	1.6E+06	9.4E+05	1.5E+06	1.1E+06	2.6E+06	1.2E+06	2.2E+06	2.5E+06	1.8E+06	1.3E+06	9.9E+05	3.0E+06	1.9E+06	1.3E+06	1.7E+06
GLUTAMINE	9.9E+06	8.4E+06	8.4E+06	8.6E+06	7.8E+06	8.9E+06	7.7E+06	9.5E+06	8.2E+06	8.8E+06	8.7E+06	9.2E+06	1.0E+07	8.9E+06	9.5E+06	8.3E+06	9.1E+06	8.2E+06	1.0E+07	9.2E+06
ASPARTATE	8.9E+06	9.9E+05	6.1E+06	3.8E+06	4.3E+06	4.2E+06	3.9E+06	5.7E+06	5.2E+06	1.3E+06	4.4E+06	4.1E+06	1.0E+07	5.8E+06	7.0E+06	5.0E+06	9.9E+06	2.9E+06	6.2E+06	4.3E+06
CYTOSINE	4.5E+04	5.9E+05	2.1E+05	3.3E+05	2.2E+05	5.5E+04	3.2E+04	2.0E+05	1.2E+05	7.1E+04	2.8E+05	2.2E+05	5.7E+04	1.9E+05	1.4E+05	1.1E+05	6.6E+04	2.3E+05	1.5E+05	2.1E+05
GABA	8.5E+06	3.8E+06	5.6E+06	6.5E+06	4.8E+06	4.5E+06	4.2E+06	6.4E+06	4.5E+06	4.8E+06	5.7E+06	5.9E+06	8.1E+06	6.9E+06	5.8E+06	6.0E+06	5.9E+06	5.3E+06	6.8E+06	5.1E+06
Threonic acid	9.1E+04	1.7E+05	6.5E+04	8.3E+04	6.8E+04	8.9E+04	5.6E+04	6.8E+04	5.0E+04	1.2E+05	9.3E+04	9.1E+04	1.0E+05	1.0E+05	5.2E+04	5.0E+04	1.1E+05	9.6E+04	5.9E+04	8.4E+04
CYSTEINE	5.3E+04	2.6E+04	3.6E+04	2.7E+04	4.6E+04	4.0E+04	3.6E+04	2.9E+04	3.5E+04	5.8E+04	5.0E+04	3.8E+04	5.9E+04	5.8E+04	3.8E+04	1.7E+04	6.7E+04	4.9E+04	3.3E+04	4.8E+04
PROLINE	4.8E+05	2.0E+06	4.5E+05	1.1E+06	5.2E+05	1.4E+06	5.2E+05	8.2E+05	2.8E+05	1.3E+06	7.4E+05	1.2E+06	5.7E+05	1.2E+06	2.7E+05	8.8E+05	7.9E+05	1.5E+06	2.5E+05	1.0E+06
3-Phenyllactic acid	1.4E+06	2.9E+06	9.9E+05	1.7E+06	9.5E+05	1.7E+06	8.0E+05	1.5E+06	7.0E+05	2.3E+06	1.4E+06	1.9E+06	1.4E+06	2.1E+06	7.3E+05	1.3E+06	1.4E+06	2.1E+06	7.0E+05	1.9E+06
Hypotaurine	2.8E+04	4.3E+04	2.3E+04	2.4E+04	2.2E+04	3.0E+04	1.9E+04	1.8E+04	1.6E+04	3.9E+04	2.9E+04	2.6E+04	3.4E+04	3.0E+04	1.8E+04	1.3E+04	3.7E+04	2.8E+04	1.9E+04	2.5E+04
3-Hydroxy-3-methylglutarate	1.6E+04	1.7E+03	1.2E+04	1.4E+04	1.3E+04	2.1E+04	1.1E+04	1.5E+04	9.9E+03	1.6E+04	1.8E+04	1.4E+04	1.8E+04	2.0E+04	1.2E+04	1.0E+04	1.9E+04	1.5E+04	1.1E+04	1.6E+04
GLUTAMATE	9.9E+06	2.7E+06	8.3E+06	8.6E+06	7.6E+06	8.8E+06	5.7E+06	9.5E+06	7.4E+06	8.8E+06	8.6E+06	9.2E+06	1.0E+07	8.9E+06	9.2E+06	8.3E+06	9.1E+06	8.2E+06	9.6E+06	9.2E+06
PHENYLALANINE	4.6E+06	8.6E+06	3.5E+06	2.8E+06	3.6E+06	4.7E+06	2.8E+06	3.0E+06	2.9E+06	5.2E+06	4.4E+06	4.9E+06	5.2E+06	5.1E+06	3.2E+06	2.1E+06	8.7E+06	5.9E+06	2.9E+06	4.3E+06
N-Acetyl aspartic acid	4.7E+04	9.3E+04	3.3E+04	4.8E+04	3.8E+04	6.4E+04	2.6E+04	4.3E+04	2.5E+04	6.3E+04	4.9E+04	5.0E+04	5.3E+04	7.4E+04	3.0E+04	4.0E+04	5.2E+04	8.8E+04	2.8E+04	5.6E+04
Lyxose	1.2E+05	9.2E+04	1.1E+05	1.1E+05	9.0E+04	1.2E+05	9.4E+04	6.5E+04	6.7E+04	1.3E+05	1.3E+05	1.3E+05	8.7E+04	8.4E+04	7.7E+04	3.4E+04	1.4E+05	1.0E+05	1.1E+05	1.2E+05
Ribose	5.5E+04	1.1E+05	3.9E+04	6.5E+04	4.5E+04	6.8E+04	3.6E+04	4.7E+04	2.9E+04	8.8E+04	6.1E+04	5.9E+04	6.8E+04	7.3E+04	3.5E+04	2.6E+04	6.1E+04	6.3E+04	3.3E+04	5.0E+04
Xylulose+Ribulose	3.3E+06	2.3E+06	2.7E+06	1.5E+06	2.8E+06	2.3E+06	2.4E+06	1.0E+06	2.2E+06	2.4E+06	3.3E+06	1.7E+06	3.8E+06	1.5E+06	2.7E+06	6.3E+05	3.9E+06	1.5E+06	2.9E+06	1.5E+06
1,6-Anhydroglucose	2.7E+04	4.8E+04	2.6E+04	5.0E+04	2.4E+04	4.2E+04	2.2E+04	2.8E+04	1.7E+04	3.7E+04	3.5E+04	2.9E+04	3.0E+04	2.8E+04	2.0E+04	2.1E+04	3.3E+04	2.7E+04	2.1E+04	2.7E+04
Ribitol	1.3E+05	1.9E+05	1.0E+05	9.0E+04	1.1E+05	1.0E+05	7.3E+04	6.2E+04	6.4E+04	1.6E+05	1.4E+05	7.8E+04	1.4E+05	9.1E+04	7.0E+04	3.9E+04	1.8E+05	9.0E+04	6.2E+04	7.8E+04
Glucose-1-Phosphate	1.8E+06	1.8E+06	1.8E+06	1.4E+06	1.8E+06	3.6E+06	1.6E+06	1.1E+06	1.6E+06	1.9E+06	2.2E+06	1.9E+06	2.6E+06	2.3E+06	1.8E+06	9.2E+05	1.8E+06	2.5E+06	1.6E+06	2.3E+06
Arabitol	1.1E+05	1.8E+06	1.8E+06	1.4E+06	1.8E+06	3.6E+06	1.6E+06	1.1E+06	1.6E+06	1.9E+06	2.2E+06	1.9E+06	2.6E+06	2.3E+06	1.8E+06	9.2E+05	1.8E+06	2.5E+06	1.6E+06	2.3E+06
Glycerol-2-phosphate+glycerol 3-phosphate	3.6E+04	7.0E+04	3.0E+04	6.6E+04	2.8E+04	5.7E+04	2.4E+04	4.5E+04	1.6E+04	5.0E+04	3.6E+04	3.9E+04	4.4E+04	4.2E+04	2.3E+04	4.9E+04	4.0E+04	4.3E+04	2.1E+04	4.3E+04
PUTRESCINE	2.8E+06	8.2E+06	2.8E+06	6.4E+06	2.9E+06	6.3E+06	2.3E+06	4.8E+06	2.0E+06	7.5E+06	3.6E+06	6.2E+06	3.4E+06	6.3E+06	2.1E+06	3.5E+06	3.5E+06	6.9E+06	1.7E+06	5.5E+06
ACONITATE	2.8E+05	8.1E+05	2.6E+05	5.5E+05	2.7E+05	5.5E+05	2.1E+05	4.1E+05	1.9E+05	6.4E+05	3.3E+05	5.3E+05	3.3E+05	5.5E+05	2.0E+05	3.1E+05	3.3E+05	6.0E+05	1.7E+05	4.8E+05
O-Phosphoethanolamine	3.2E+04	5.4E+04	2.6E+04	2.5E+04	2.8E+04	3.3E+04	2.1E+04	1.9E+04	1.8E+04	4.5E+04	3.6E+04	2.6E+04	3.8E+04	3.0E+04	2.0E+04	1.3E+04	4.9E+04	2.7E+04	2.0E+04	2.6E+04
Xylonic acid	6.2E+04	1.6E+05	4.9E+04	6.7E+04	5.1E+04	8.0E+04	4.4E+04	5.6E+04	3.5E+04	9.1E+04	7.0E+04	6.4E+04	8.5E+04	8.2E+04	3.9E+04	4.3E+04	8.2E+04	7.9E+04	4.2E+04	6.8E+04
CARBAMOYL ASPARTATE	1.0E+04	2.7E+04	7.3E+03	9.8E+03	7.5E+03	1.5E+04	7.4E+03	7.2E+03	5.7E+03	1.5E+04	1.1E+04	1.1E+04	1.3E+04	1.3E+04	5.4E+03	6.9E+03	1.2E+04	1.5E+04	5.8E+03	1.2E+04
Hypoxanthine	4.7E+05	2.4E+06	2.6E+05	5.8E+05	3.5E+05	7.4E+05	2.3E+05	4.9E+05	2.1E+05	1.2E+06	4.6E+05	6.9E+05	5.3E+05	1.1E+06	2.7E+05	2.3E+05	7.2E+05	8.1E+05	2.4E+05	6.1E+05
SHIKIMIC ACID	3.7E+04	1.6E+05	2.8E+04	1.7E+05	2.8E+04	1.7E+05	2.4E+04	1.2E+05	2.1E+04	1.7E+05	3.9E+04	1.3E+05	4.4E+04	1.6E+05	2.2E+04	8.8E+04	5.0E+04	2.1E+05	2.4E+04	1.6E+05
ORNITHINE	1.9E+06	5.2E+06	1.3E+06	3.4E+06	1.3E+06	3.3E+06	1.1E+06	3.4E+06	9.2E+05	3.9E+06	1.6E+06	4.6E+06	2.5E+06	5.4E+06	1.3E+06	2.4E+06	2.0E+06	6.2E+06	1.2E+06	5.3E+06
CITRATE	8.9E+06	2.8E+06	7.3E+06	1.2E+06	7.4E+06	2.1E+06	6.4E+06	1.5E+06	6.4E+06	2.3E+06	8.3E+06	3.3E+06	9.7E+06	3.6E+06	7.0E+06	1.0E+06	9.0E+06	3.1E+06	8.0E+06	2.0E+06
ARGININE	5.8E+06	8.3E+06	5.5E+06	8.4E+06	5.8E+06	8.5E+06	4.6E+06	7.1E+06	4.1E+06	8.8E+06	7.4E+06	8.5E+06	6.7E+06	8.6E+06	4.9E+06	5.4E+06	7.8E+06	7.9E+06	2.7E+06	8.8E+06
Adenine	3.4E+06	7.4E+06	2.3E+06	2.8E+06	3.1E+06	4.0E+06	2.0E+06	2.0E+06	2.1E+06	5.2E+06	3.5E+06	3.0E+06	3.7E+06	3.6E+06	2.2E+06	1.6E+06	4.5E+06	4.5E+06	2.0E+06	3.5E+06
FRUCTOSE	2.2E+06	6.4E+05	1.3E+06	3.1E+05	1.3E+06	1.0E+06	9.4E+05	1.3E+05	8.1E+05	7.7E+05	2.1E+06	3.5E+05	2.5E+06	2.7E+05	9.8E+05	5.5E+04	3.2E+06	2.2E+05	1.3E+06	3.6E+05
MANNOSE	1.8E+06	8.5E+04	1.4E+06	1.5E+06	1.4E+06	1.8E+06	1.2E+06	1.2E+06	1.1E+06	2.2E+06	1.7E+06	1.8E+06	1.9E+06	1.9E+06	1.2E+06	8.3E+05	2.1E+06	2.0E+06	1.3E+06	1.8E+06
Tyramine	1.8E+06	2.3E+06	1.4E+06	1.5E+06	1.4E+06	1.8E+06	1.2E+06	1.2E+06	1.1E+06	2.2E+06	1.7E+06	1.8E+06	1.9E+06	1.9E+06	1.2E+06	8.2E+05	2.0E+06	2.0E+06	1.3E+06	1.8E+06
GALACTOSE	1.5E+06	2.5E+06	1.0E+06	1.1E+05	1.2E+06	2.0E+06	6.5E+05	6.8E+04	9.6E+05	2.4E+06	1.8E+06	1.3E+05	1.0E+07	1.9E+06	7.9E+05	2.4E+04	9.1E+06	9.2E+04	1.0E+07	8.9E+04
GLUCOSE	2.4E+07	9.0E+06	1.3E+07	1.4E+07	8.5E+06	9.0E+06	8.0E+06	2.7E+07	1.1E+07	1.0E+07	9.9E+06	3.0E+07	1.8E+07	1.7E+07	2.1E+07	5.5E+06	1.1E+07	9.0E+06	5.4E+06	1.2E+07
LYSINE	7.7E+05	6.1E+05	1.8E+05	7.5E+05	1.8E+05	7.7E+05	2.2E+05	9.5E+05	1.9E+05	2.1E+05	1.7E+05	1.3E+06	1.0E+06	1.6E+06	3.3E+05	8.1E+05	6.1E+05	2.1E+06	1.0E+06	1.5E+06
Tyrosine	2.7E+06	3.0E+06	9.3E+05	1.3E+06	1.2E+06	1.7E+06	1.2E+06	1.5E+06	7.0E+05	1.9E+06	1.2E+06	2.7E+06	3.9E+06	3.1E+06	1.0E+06	1.2E+06	3.3E+06	3.8E+06	3.0E+06	2.6E+06
Mannitol	4.9E+06	8.2E+06	3.3E+06	4.9E+06	3.9E+06	6.0E+06	3.2E+06	3.9E+06	2.6E+06	7.3E+06	5.0E+06	5.9E+06	5.8E+06	6.4E+06	3.1E+06	2.7E+06	5.4E+06	5.4E+06	3.3E+06	5.2E+06
IDITOL	2.0E+05	2.6E+05	1.3E+05	1.3E+05	1.4E+05	1.7E+05	1.2E+05	9.2E+04	1.0E+05	2.1E+05	2.0E+05	1.5E+05	2.2E+05	1.6E+05	1.1E+05	5.9E+04	2.0E+05	1.5E+05	1.1E+05	1.4E+05
Pantothenate	2.9E+04	3.8E+05	2.1E+04	2.4E+04	1.3E+05	1.0E+05	9.8E+04	7.2E+04	4.7E+04	2.1E+05	1.3E+05	6.0E+04	2.7E+05	1.0E+05	6.4E+04	2.2E+04	1.6E+05	6.1E+04	1.8E+04	3.7E+04
DEOXYURIDINE-3-PHOSPHATE	9.2E+05	8.6E+06	8.7E+05	9.5E+05	7.0E+06	5.6E+06	5.7E+06	4.2E+06	2.7E+06	8.9E+06	7.4E+06	3.2E+06	1.0E+07	5.5E+06	3.7E+06	1.1E+06	8.7E+06	3.3E+06	8.1E+05	1.9E+06
Gluconic acid	7.1E+04	8.2E+04	8.4E+04	4.2E+04	4.6E+04	5.5E+04	4.8E+04	2.2E+04	4.9E+04	4.6E+04	6.5E+04	2.0E+04	7.5E+04	2.7E+04	5.3E+04	1.3E+04	8.6E+04	2.1E+04	3.7E+04	2.0E+04
N-Acetyl-D-glucosamine	3.4E+06	2.4E+06	2.6E+06	9.4E+05	2.6E+06	1.9E+06	2.2E+06	7.0E+05	1.8E+06	2.5E+06	3.3E+06	1.2E+06	3.7E+06	1.3E+06	2.2E+06	1.4E+05	4.4E+06	6.4E+05	2.5E+06	8.8E+05
Dopamine	3.5E+05	5.9E+05	2.6E+05	3.2E+05	2.7E+05	4.2E+05	2.2E+05	2.1E+05	1.8E+05	5.3E+05	3.8E+05	3.5E+05	4.1E+05	3.9E+05	2.1E+05	1.1E+05	4.8E+05	3.6E+05	2.1E+05	3.3E+05
MYO-INOSITOL	2.1E+06	3.3E+06	1.6E+06	1.7E+06	1.7E+06	2.3E+06	1.5E+06	1.2E+06	1.2E+06	2.7E+06	2.2E+06	1.8E+06	2.6E+06	1.9E+06	1.3E+06	8.2E+05	2.9E+06	1.8E+06	1.4E+06	1.7E+06
Guanine	1.5E+06	1.1E+06	6.8E+05	5.0E+04	4.4E+05	5.7E+04	5.3E+05	9.3E+04	3.4E+05	8.2E+05	1.1E+06	5.3E+05	1.6E+06	1.9E+05	6.1E+05	7.3E+04	2.3E+06	6.0E+04	8.9E+05	9.6E+04
RIBULOSE-5-PHOSPHATE	2.1E+04	4.6E+05	5.8E+04	1.8E+04	6.9E+04	5.2E+04	1.9E+04	1.5E+04	3.4E+04	2.4E+04	8.2E+04	2.7E+04	2.6E+04	2.0E+05	5.1E+04	5.3E+04	2.9E+04	1.2E+04	1.5E+04	3.6E+04
XYLULOSE-5-PHOSPHATE	4.2E+05	4.7E+05	3.4E+05	2.1E+05	4.1E+05	3.5E+05	3.6E+05	1.9E+05	2.1E+05	5.2E+05	5.2E+05	1.5E+05	5.2E+05	2.1E+05	2.9E+05	5.5E+04	5.8E+05	1.6E+05	2.4E+05	1.9E+05
6-METHYLINDOLE	1.2E+05	4.5E+05	1.8E+05	2.6E+05	1.6E+05	3.8E+05	1.1E+05	2.0E+05	7.6E+04	2.9E+05	2.2E+05	1.5E+05	9.1E+04	2.2E+05	1.2E+05	1.7E+05	1.1E+05	2.9E+05	7.9E+04	2.0E+05
MANNOHEPTULOSE	5.4E+04	6.2E+04	2.9E+04	3.1E+04	4.2E+04	5.5E+04	2.6E+04	2.2E+04	2.2E+04	5.5E+04	4.2E+04	3.4E+04	6.5E+04	3.6E+04	2.5E+04	1.1E+04	7.7E+04	3.2E+04	3.3E+04	3.3E+04
Elaidic acid	5.4E+05	4.8E+05	4.8E+05	4.4E+05	4.2E+05	3.5E+05	4.4E+05	3.6E+05	3.2E+05	4.4E+05	5.5E+05	4.7E+05	6.0E+05	3.1E+05	3.7E+05	3.3E+05	7.1E+05	3.5E+05	4.7E+05	3.4E+05
TRYPTOPHAN	6.9E+05	1.3E+07	1.7E+05	5.1E+04	5.9E+06	3.1E+05	6.5E+06	5.5E+04	1.0E+05	3.9E+05	4.4E+05	2.0E+05	2.2E+06	6.1E+02	1.3E+05	3.7E+04	4.8E+06	2.0E+05	8.8E+05	1.6E+05
FRUCTOSE-6-PHOSPHATE	4.1E+05	1.2E+06	3.0E+05	9.3E+05	3.5E+05	7.9E+05	3.0E+05	6.3E+05	1.8E+05	7.8E+05	5.9E+05	4.2E+05	5.1E+05	5.8E+05	2.6E+05	3.7E+05	5.7E+05	4.7E+05	2.7E+05	5.0E+05
2-Deoxyuridine	7.2E+04	5.8E+04	4.6E+04	5.0E+04	5.6E+04	7.0E+04	4.0E+04	2.5E+04	3.4E+04	7.3E+04	7.7E+04	4.5E+04	3.8E+04	4.9E+04	4.2E+04	1.5E+04	7.4E+04	6.7E+04	4.6E+04	6.0E+04
GLUCOSE-6-PHOSPHATE	1.5E+06	2.4E+06	1.0E+06	1.8E+06	1.3E+06	1.8E+06	1.2E+06	1.2E+06	7.1E+05	1.8E+06	2.1E+06	9.9E+05	1.8E+06	1.2E+06	1.0E+06	3.7E+05	1.9E+06	8.7E+05	1.0E+06	9.9E+05
Sorbitol 6-phosphate	8.2E+04	1.7E+05	3.3E+04	1.2E+05	5.4E+04	1.3E+05	4.6E+04	7.8E+04	2.2E+04	7.5E+04	1.2E+05	4.7E+04	9.5E+04	4.4E+04	4.1E+04	2.9E+04	1.0E+05	4.2E+04	5.5E+04	3.2E+04
Uridine	1.9E+04	2.9E+04	1.3E+04	1.9E+04	1.8E+04	2.3E+04	1.6E+04	1.5E+04	9.6E+03	2.3E+04	2.4E+04	1.3E+04	1.9E+04	1.3E+04	1.2E+04	6.1E+03	2.6E+04	1.3E+04	1.5E+04	1.0E+04
N-Acetyl glucosamine 6-phosphate	2.4E+04	1.1E+05	1.6E+04	9.3E+04	2.1E+04	1.2E+05	1.5E+04	5.0E+04	8.1E+03	4.0E+04	6.6E+04	2.5E+04	3.1E+04	3.5E+04	1.3E+04	4.2E+04	2.8E+04	6.4E+04	1.1E+04	5.1E+04
Adenosine	2.3E+04	1.2E+05	2.0E+04	7.3E+04	1.9E+04	1.3E+05	1.6E+04	2.3E+04	8.4E+03	3.8E+04	3.3E+04	2.0E+04	3.8E+04	2.2E+04	1.2E+04	1.5E+04	4.4E+04	2.0E+04	1.2E+04	2.7E+04
MALTOSE	9.4E+06	8.4E+06	7.0E+06	4.5E+04	7.2E+06	8.7E+06	6.5E+06	9.4E+06	5.8E+06	7.7E+06	8.7E+06	8.1E+06	1.0E+07	8.8E+06	7.6E+06	8.2E+06	8.5E+06	8.1E+06	6.8E+04	9.2E+06
Trehalose	9.8E+06	8.4E+06	8.4E+06	8.6E+06	7.8E+06	8.8E+06	7.7E+06	9.5E+06	8.0E+06	8.8E+06	8.7E+06	9.2E+06	1.0E+07	8.9E+06	9.5E+06	8.2E+06	9.0E+06	8.1E+06	9.9E+06	9.2E+06
SUCROSE	9.9E+06	1.1E+06	8.4E+06	8.6E+06	7.8E+06	8.9E+06	7.7E+06	9.5E+06	8.2E+06	8.8E+06	8.7E+06	9.2E+06	1.0E+07	8.9E+06	9.5E+06	8.3E+06	9.1E+06	8.2E+06	8.0E+06	9.2E+06
CELLOBIOSE	4.9E+05	4.9E+05	2.6E+05	2.2E+05	3.1E+05	3.1E+05	2.2E+05	1.7E+05	1.6E+05	3.6E+05	5.4E+05	1.9E+05	7.1E+05	2.2E+05	2.1E+05	1.0E+05	1.0E+06	2.0E+05	2.4E+05	2.1E+05
Lactitol	9.4E+04	1.5E+05	6.4E+04	6.5E+04	7.3E+04	9.5E+04	6.0E+04	4.1E+04	4.2E+04	1.2E+05	1.0E+05	5.8E+04	1.3E+05	6.8E+04	5.7E+04	2.1E+04	1.7E+05	5.2E+04	5.6E+04	5.8E+04
Sucrose-6-phosphate	9.1E+04	1.4E+05	9.6E+04	5.5E+04	8.9E+04	7.2E+04	6.8E+04	2.5E+04	5.4E+04	7.3E+04	1.8E+05	2.2E+04	1.5E+05	2.9E+04	6.2E+04	1.1E+04	1.9E+05	3.1E+04	4.3E+04	3.2E+04
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	Reference RI	Quant mass	Formula	INCHIKEY
Pyruvic acid	1045	174	C3H4O3	LCTONWCANYUPML-UHFFFAOYSA-N
LACTATE	1071	73	C3H6O3	JVTAAEKCZFNVCJ-UHFFFAOYSA-M
Glycolic acid	1068	147	C2H4O3	AEMRFAOFKBGASW-UHFFFAOYSA-N
VALINE	1095	72	C5H11NO2	KZSNJWFQEVHDMF-BYPYZUCNSA-N
ALANINE	1113	116	C3H7NO2	QNAYBMKLOCPYGJ-UHFFFAOYSA-N
LEUCINE	1165	86	C6H13NO2	ROHFNLRQFUQHCH-YFKPBYRVSA-N
beta-Hydroxybutyric acid	1151	191	C4H8O3	WHBMMWSBFZVSSR-UHFFFAOYNA-N
ISOLEUCINE	1186	86	C6H13NO2	AGPKZVBTJJNPAG-WHFBIAKZSA-N
NORVALINE	1256	144	C5H11NO2	SNDPXSYFESPGGJ-BYPYZUCNSA-N
SERINE	1272	132	C3H7NO3	MTCFGRXMJLQNBG-REOHCLBHSA-N
2-Aminoethanol	1275	174	C2H7NO	HZAXFHJVJLSVMW-UHFFFAOYSA-N
Glycerol	1281	147	C3H8O3	PEDCQBHIVMGVHV-UHFFFAOYSA-N
PHOSPHOENOLPYRUVATE	1293	299	C3H5O6P	DTBNBXWJWCWCIK-UHFFFAOYSA-N
Nicotinic acid	1297	180	C6H5NO2	PVNIIMVLHYAWGP-UHFFFAOYSA-N
THREONINE	1311	73	C4H9NO3	AYFVYJQAPQTCCC-GBXIJSLDSA-N
GLYCINE	1324	174	C2H5NO2	DHMQDGOQFOQNFH-UHFFFAOYSA-N
Succinic acid	1304	147	C4H6O4	KDYFGRWQOYBRFD-UHFFFAOYSA-N
Glyceric acid	1339	147	C3H6O4	RBNPOMFGQQGHHO-UHFFFAOYSA-N
URACIL	1354	241	C4H4N2O2	ISAKRJDGNUQOIC-UHFFFAOYSA-N
FUMARATE	1359	245	C4H4O4	VZCYOOQTPOCHFL-OWOJBTEDSA-N
Glutaric acid	1395	243	C5H8O4	JFCQEDHGNNZCLN-UHFFFAOYSA-N
THYMINE	1418	255	C5H6N2O2	RWQNBRDOKXIBIV-UHFFFAOYSA-N
THYMIDINE	1418	73	C10H14N2O5	IQFYYKKMVGJFEH-XLPZGREQSA-N
BETA-ALANINE	1443	174	C3H7NO2	UCMIRNVEIXFBKS-UHFFFAOYSA-N
beta-N-Methyl-amino-L-alanine	1458	116	C4H10N2O2	UJVHVMNGOZXSOZ-UHFFFAOYNA-N
Homoserine	1458	218	C4H9NO3	UKAUYVFTDYCKQA-UHFFFAOYSA-N
trans-4-hydroxy-L-proline	1468	158	C5H9NO3	PMMYEEVYMWASQN-DMTCNVIQSA-N
Citramalic acid	1485	247	C5H8O5	XFTRTWQBIOMVPK-UHFFFAOYSA-N
MALIC ACID	1513	73	C4H6O5	BJEPYKJPYRNKOW-UHFFFAOYSA-N
Asparagine	1502	243	C4H8N2O3	DCXYFEDJOCDNAF-REOHCLBHSA-N
THREITOL	1526	217	C4H10O4	UNXHWFMMPAWVPI-QWWZWVQMSA-N
METHIONINE	1539	176	C5H11NO2S	FFEARJCKVFRZRR-BYPYZUCNSA-N
GLUTAMINE	1542	156	C5H10N2O3	ZDXPYRJPNDTMRX-VKHMYHEASA-N
ASPARTATE	1544	232	C4H7NO4	CKLJMWTZIZZHCS-REOHCLBHSA-N
CYTOSINE	1543	254	C4H5N3O	OPTASPLRGRRNAP-UHFFFAOYSA-N
GABA	1549	174	C4H9NO2	BTCSSZJGUNDROE-UHFFFAOYSA-N
Threonic acid	1575	292	C4H8O5	JPIJQSOTBSSVTP-UHFFFAOYSA-N
CYSTEINE	1577	115	C3H7NO2S	XUJNEKJLAYXESH-REOHCLBHSA-N
PROLINE	1595	142	C5H9NO2	ONIBWKKTOPOVIA-BYPYZUCNSA-N
3-Phenyllactic acid	1597	193	C9H10O3	VOXXWSYKYCBWHO-UHFFFAOYSA-N
Hypotaurine	1598	188	C2H7NO2S	VVIUBCNYACGLLV-UHFFFAOYNA-N
3-Hydroxy-3-methylglutarate	1613	247	C6H10O5	NPOAOTPXWNWTSH-UHFFFAOYSA-N
GLUTAMATE	1642	246	C5H9NO4	WHUUTDBJXJRKMK-VKHMYHEASA-N
PHENYLALANINE	1646	218	C9H11NO2	COLNVLDHVKWLRT-QMMMGPOBSA-N
N-Acetyl aspartic acid	1664	158	C6H9NO5	OTCCIMWXFLJLIA-BYPYZUCNSA-N
Lyxose	1683	103	C5H10O5	PYMYPHUHKUWMLA-UOWFLXDJSA-N
Ribose	1698	217	C5H10O5	PYMYPHUHKUWMLA-LMVFSUKVSA-N
Xylulose+Ribulose	1699	73	C5H10O5	ZAQJHHRNXZUBTE-WUJLRWPWSA-N & ZAQJHHRNXZUBTE-NQXXGFSBSA-N
1,6-Anhydroglucose	1725	204	C6H10O5	TWNIBLMWSKIRAT-VFUOTHLCSA-N
Ribitol	1755	86	C5H12O5	HEBKCHPVOIAQTA-UHFFFAOYNA-N
Glucose-1-Phosphate	1733	217	C6H13O9P	HXXFSFRBOHSIMQ-GASJEMHNSA-N
Arabitol	1745	217	C5H12O5	HEBKCHPVOIAQTA-QWWZWVQMSA-N
Glycerol-2-phosphate+glycerol 3-phosphate	1743	299	C3H9O6P	DHCLVCXQIBBOPH-UHFFFAOYSA-N
PUTRESCINE	1758	174	C4H12N2	KIDHWZJUCRJVML-UHFFFAOYSA-N
ACONITATE	1771	147	C6H6O6	GTZCVFVGUGFEME-HNQUOIGGSA-N
O-Phosphoethanolamine	1803	299	C2H8NO4P	SUHOOTKUPISOBE-UHFFFAOYSA-N
Xylonic acid	1792	292	C5H10O6	QXKAIJAYHKCRRA-NUNKFHFFSA-N
CARBAMOYL ASPARTATE	1819	257	C5H8N2O5	HLKXYZVTANABHZ-REOHCLBHSA-N
Hypoxanthine	1820	265	C5H4N4O	FDGQSTZJBFJUBT-UHFFFAOYSA-N
SHIKIMIC ACID	1834	204	C7H10O5	JXOHGGNKMLTUBP-HSUXUTPPSA-N
ORNITHINE	1844	142	C5H12N2O2	AHLPHDHHMVZTML-BYPYZUCNSA-N
CITRATE	1853	273	C6H8O7	KRKNYBCHXYNGOX-UHFFFAOYSA-N
ARGININE	1872	174	C6H14N4O2	ODKSFYDXXFIFQN-BYPYZUCNSA-N
Adenine	1875	264	C5H4N5	MOSFIJXAXDLOML-UHFFFAOYSA-N
FRUCTOSE	1915	217	C6H12O6	LKDRXBCSQODPBY-VRPWFDPXSA-N
MANNOSE	1929	174	C6H12O6	WQZGKKKJIJFFOK-QTVWNMPRSA-N
Tyramine	1934	174	C8H11NO	DZGWFCGJZKJUFP-UHFFFAOYSA-N
GALACTOSE	1935	319	C6H12O6	WQZGKKKJIJFFOK-SVZMEOIVSA-N
GLUCOSE	1941	319	C6H12O6	WQZGKKKJIJFFOK-GASJEMHNSA-N
LYSINE	1947	174	C6H14N2O2	KDXKERNSBIXSRK-YFKPBYRVSA-N
Tyrosine	1957	218	C9H11NO3	OUYCCCASQSFEME-UHFFFAOYSA-N
Mannitol	1969	319	C6H14O6	FBPFZTCFMRRESA-KVTDHHQDSA-N
IDITOL	1982	319	C6H14O6	FBPFZTCFMRRESA-ZXXMMSQZSA-N
Pantothenate	2013	291	C9H17NO5	GHOKWGTUZJEAQD-ZETCQYMHSA-N
DEOXYURIDINE-3-PHOSPHATE	2021	204	C9H15N2O14P3	AHCYMLUZIRLXAA-SHYZEUOFSA-N
Gluconic acid	2044	333	C6H12O7	RGHNJXZEOKUKBD-SQOUGZDYSA-N
N-Acetyl-D-glucosamine	2065	73	C8H15NO6	OVRNDRQMDRJTHS-RTRLPJTCSA-N
Dopamine	2074	174	C8H11NO2	VYFYYTLLBUKUHU-UHFFFAOYSA-N
MYO-INOSITOL	2128	305	C6H12O6	CDAISMWEOUEBRE-UHFFFAOYSA-N
Guanine	2145	352	C5H5N5O	UYTPUPDQBNUYGX-UHFFFAOYSA-N
RIBULOSE-5-PHOSPHATE	2153	357	C5H11O8P	FNZLKVNUWIIPSJ-UHNVWZDZSA-N
XYLULOSE-5-PHOSPHATE	2172	357	C5H11O8P	FNZLKVNUWIIPSJ-RFZPGFLSSA-N
6-METHYLINDOLE	2167	130	C9H8N	MOSFIJXAXDLOML-UHFFFAOYSA-N
MANNOHEPTULOSE	2163	319	C7H14O7	HSNZZMHEPUFJNZ-QMTIVRBISA-N
Elaidic acid	2227	117	C18H34O2	ZQPPMHVWECSIRJ-MDZDMXLPSA-N
TRYPTOPHAN	2251	202	C11H12N2O2	QIVBCDIJIAJPQS-VIFPVBQESA-N
FRUCTOSE-6-PHOSPHATE	2371	315	C6H13O9P	GSXOAOHZAIYLCY-HSUXUTPPSA-N
2-Deoxyuridine	2375	103	C9H12N2O5	MXHRCPNRJAMMIM-SHYZEUOFSA-N
GLUCOSE-6-PHOSPHATE	2384	387	C6H13O9P	NBSCHQHZLSJFNQ-GASJEMHNSA-N
Sorbitol 6-phosphate	2422	387	C6H15O9P	GACTWZZMVMUKNG-SLPGGIOYSA-N
Uridine	2479	217	C9H12N2O6	DRTQHJPVMGBUCF-XVFCMESISA-N
N-Acetyl glucosamine 6-phosphate	2540	357	C8H16NO9P	BRGMHAYQAZFZDJ-RTRLPJTCSA-N
Adenosine	2630	230	C10H13N5O4	OIRDTQYFTABQOQ-KQYNXXCUSA-N
MALTOSE	2706	73	C12H22O11	GUBGYTABKSRVRQ-QUYVBRFLSA-N
Trehalose	2714	191	C12H22O11	HDTRYLNUVZCQOY-LIZSDCNHSA-N
SUCROSE	2699	361	C12H22O11	CZMRCDWAGMRECN-UGDNZRGBSA-N
CELLOBIOSE	2779	204	C12H22O11	GUBGYTABKSRVRQ-QRZGKKJRSA-N
Lactitol	2849	204	C12H24O11	VQHSOMBJVWLPSR-JVCRWLNRSA-N
Sucrose-6-phosphate	2982	315	C12H23O14P	WQQSIXKPRAUZJL-UGDNZRGBSA-N
METABOLITES_END
#END