#METABOLOMICS WORKBENCH bdogan_20250819_012706 DATATRACK_ID:6305 STUDY_ID:ST004147 ANALYSIS_ID:AN006876 PROJECT_ID:PR002609
VERSION             	1
CREATED_ON             	August 25, 2025, 5:11 pm
#PROJECT
PR:PROJECT_TITLE                 	Urinary Multi-Omics Signatures of Preterm Premature Rupture of Membranes:
PR:PROJECT_TITLE                 	Insights into Microbial and Metabolic Biomarkers
PR:PROJECT_SUMMARY               	Preterm premature rupture of membranes (PPROM) is a significant obstetric
PR:PROJECT_SUMMARY               	complication, often associated with infection-related processes. However, the
PR:PROJECT_SUMMARY               	underlying mechanisms remain poorly understood, particularly regarding the
PR:PROJECT_SUMMARY               	interplay between microbial dysbiosis and host metabolism. To address this,
PR:PROJECT_SUMMARY               	urine samples from women with PPROM and healthy controls were analyzed using 16S
PR:PROJECT_SUMMARY               	rRNA gene sequencing and ¹H NMR-based metabolomics. Microbiota analysis
PR:PROJECT_SUMMARY               	revealed increased abundance of Hoylesella, Escherichia, Pseudomonas, and
PR:PROJECT_SUMMARY               	Enterococcus in the PPROM group, whereas Lactobacillus and Limosilactobacillus
PR:PROJECT_SUMMARY               	dominated in controls. Metabolomics identified key metabolites with diagnostic
PR:PROJECT_SUMMARY               	potential. Receiver operating characteristic (ROC) analysis showed that
PR:PROJECT_SUMMARY               	hippurate, formate, citrate, glycolate, serine, valine, and isoleucine had high
PR:PROJECT_SUMMARY               	discriminatory accuracy (AUC > 0.7), while β-glucose, asparagine,
PR:PROJECT_SUMMARY               	pyroglutarate, 2-hydroxyglutarate, tyrosine, creatinine, and imidazole had
PR:PROJECT_SUMMARY               	moderate predictive power. The PPROM group exhibited increased valine,
PR:PROJECT_SUMMARY               	isoleucine, asparagine, and β-glucose, while others decreased compared to
PR:PROJECT_SUMMARY               	controls. Multi-omics integration revealed robust correlations between specific
PR:PROJECT_SUMMARY               	bacterial species and urinary metabolites, suggesting interactions between
PR:PROJECT_SUMMARY               	microbial dysbiosis and host metabolic pathways. These findings demonstrate
PR:PROJECT_SUMMARY               	distinct microbial and metabolic signatures in the urine of women with PPROM and
PR:PROJECT_SUMMARY               	support the utility of urinary multi-omics analysis in advancing understanding
PR:PROJECT_SUMMARY               	of PPROM pathophysiology.
PR:INSTITUTE                     	Inonu University Department of Biomedical Eng.
PR:LAST_NAME                     	Dogan
PR:FIRST_NAME                    	Berat
PR:ADDRESS                       	Universite Mah. Muhendislik Fakultesi F-Blok No:1-1, Battalgazi, Malatya, 44280,
PR:ADDRESS                       	Turkey
PR:EMAIL                         	berat.dogan@inonu.edu.tr
PR:PHONE                         	+90 422 3774908
#STUDY
ST:STUDY_TITLE                   	Urinary Multi-Omics Signatures of Preterm Premature Rupture of Membranes:
ST:STUDY_TITLE                   	Insights into Microbial and Metabolic Biomarkers
ST:STUDY_SUMMARY                 	Preterm premature rupture of membranes (PPROM) is a significant obstetric
ST:STUDY_SUMMARY                 	complication, often associated with infection-related processes. However, the
ST:STUDY_SUMMARY                 	underlying mechanisms remain poorly understood, particularly regarding the
ST:STUDY_SUMMARY                 	interplay between microbial dysbiosis and host metabolism. To address this,
ST:STUDY_SUMMARY                 	urine samples from women with PPROM and healthy controls were analyzed using 16S
ST:STUDY_SUMMARY                 	rRNA gene sequencing and ¹H NMR-based metabolomics. Microbiota analysis
ST:STUDY_SUMMARY                 	revealed increased abundance of Hoylesella, Escherichia, Pseudomonas, and
ST:STUDY_SUMMARY                 	Enterococcus in the PPROM group, whereas Lactobacillus and Limosilactobacillus
ST:STUDY_SUMMARY                 	dominated in controls. Metabolomics identified key metabolites with diagnostic
ST:STUDY_SUMMARY                 	potential. Receiver operating characteristic (ROC) analysis showed that
ST:STUDY_SUMMARY                 	hippurate, formate, citrate, glycolate, serine, valine, and isoleucine had high
ST:STUDY_SUMMARY                 	discriminatory accuracy (AUC > 0.7), while β-glucose, asparagine,
ST:STUDY_SUMMARY                 	pyroglutarate, 2-hydroxyglutarate, tyrosine, creatinine, and imidazole had
ST:STUDY_SUMMARY                 	moderate predictive power. The PPROM group exhibited increased valine,
ST:STUDY_SUMMARY                 	isoleucine, asparagine, and β-glucose, while others decreased compared to
ST:STUDY_SUMMARY                 	controls. Multi-omics integration revealed robust correlations between specific
ST:STUDY_SUMMARY                 	bacterial species and urinary metabolites, suggesting interactions between
ST:STUDY_SUMMARY                 	microbial dysbiosis and host metabolic pathways. These findings demonstrate
ST:STUDY_SUMMARY                 	distinct microbial and metabolic signatures in the urine of women with PPROM and
ST:STUDY_SUMMARY                 	support the utility of urinary multi-omics analysis in advancing understanding
ST:STUDY_SUMMARY                 	of PPROM pathophysiology.
ST:INSTITUTE                     	Inonu University Department of Biomedical Eng.
ST:LAST_NAME                     	Dogan
ST:FIRST_NAME                    	Berat
ST:ADDRESS                       	Universite Mah. Muhendislik Fakultesi F-Blok No:1-1, Battalgazi, Malatya, 44280,
ST:ADDRESS                       	Turkey
ST:EMAIL                         	berat.dogan@inonu.edu.tr
ST:PHONE                         	+90 422 3774908
#SUBJECT
SU:SUBJECT_TYPE                  	Human
SU:SUBJECT_SPECIES               	Homo sapiens
SU:TAXONOMY_ID                   	9606
SU:GENDER                        	Female
#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           	C1	Control_1	Sample source:urine | Group:Control | Injection order:1	RAW_FILE_NAME(Raw_file_name)=Control_1.zip
SUBJECT_SAMPLE_FACTORS           	C2	Control_2	Sample source:urine | Group:Control | Injection order:2	RAW_FILE_NAME(Raw_file_name)=Control_2.zip
SUBJECT_SAMPLE_FACTORS           	C5	Control_5	Sample source:urine | Group:Control | Injection order:3	RAW_FILE_NAME(Raw_file_name)=Control_5.zip
SUBJECT_SAMPLE_FACTORS           	C6	Control_6	Sample source:urine | Group:Control | Injection order:4	RAW_FILE_NAME(Raw_file_name)=Control_6.zip
SUBJECT_SAMPLE_FACTORS           	C7	Control_7	Sample source:urine | Group:Control | Injection order:5	RAW_FILE_NAME(Raw_file_name)=Control_7.zip
SUBJECT_SAMPLE_FACTORS           	C9	Control_9	Sample source:urine | Group:Control | Injection order:6	RAW_FILE_NAME(Raw_file_name)=Control_9.zip
SUBJECT_SAMPLE_FACTORS           	C12	Control_12	Sample source:urine | Group:Control | Injection order:7	RAW_FILE_NAME(Raw_file_name)=Control_12.zip
SUBJECT_SAMPLE_FACTORS           	C13	Control_13	Sample source:urine | Group:Control | Injection order:8	RAW_FILE_NAME(Raw_file_name)=Control_13.zip
SUBJECT_SAMPLE_FACTORS           	C14	Control_14	Sample source:urine | Group:Control | Injection order:9	RAW_FILE_NAME(Raw_file_name)=Control_14.zip
SUBJECT_SAMPLE_FACTORS           	C15	Control_15	Sample source:urine | Group:Control | Injection order:10	RAW_FILE_NAME(Raw_file_name)=Control_15.zip
SUBJECT_SAMPLE_FACTORS           	C16	Control_16	Sample source:urine | Group:Control | Injection order:11	RAW_FILE_NAME(Raw_file_name)=Control_16.zip
SUBJECT_SAMPLE_FACTORS           	C17	Control_17	Sample source:urine | Group:Control | Injection order:12	RAW_FILE_NAME(Raw_file_name)=Control_17.zip
SUBJECT_SAMPLE_FACTORS           	C19	Control_19	Sample source:urine | Group:Control | Injection order:13	RAW_FILE_NAME(Raw_file_name)=Control_19.zip
SUBJECT_SAMPLE_FACTORS           	C22	Control_22	Sample source:urine | Group:Control | Injection order:14	RAW_FILE_NAME(Raw_file_name)=Control_22.zip
SUBJECT_SAMPLE_FACTORS           	C23	Control_23	Sample source:urine | Group:Control | Injection order:15	RAW_FILE_NAME(Raw_file_name)=Control_23.zip
SUBJECT_SAMPLE_FACTORS           	C25	Control_25	Sample source:urine | Group:Control | Injection order:16	RAW_FILE_NAME(Raw_file_name)=Control_25.zip
SUBJECT_SAMPLE_FACTORS           	C26	Control_26	Sample source:urine | Group:Control | Injection order:17	RAW_FILE_NAME(Raw_file_name)=Control_26.zip
SUBJECT_SAMPLE_FACTORS           	C27	Control_27	Sample source:urine | Group:Control | Injection order:18	RAW_FILE_NAME(Raw_file_name)=Control_27.zip
SUBJECT_SAMPLE_FACTORS           	C28	Control_28	Sample source:urine | Group:Control | Injection order:19	RAW_FILE_NAME(Raw_file_name)=Control_28.zip
SUBJECT_SAMPLE_FACTORS           	C30	Control_30	Sample source:urine | Group:Control | Injection order:20	RAW_FILE_NAME(Raw_file_name)=Control_30.zip
SUBJECT_SAMPLE_FACTORS           	C31	Control_31	Sample source:urine | Group:Control | Injection order:21	RAW_FILE_NAME(Raw_file_name)=Control_31.zip
SUBJECT_SAMPLE_FACTORS           	C32	Control_32	Sample source:urine | Group:Control | Injection order:22	RAW_FILE_NAME(Raw_file_name)=Control_32.zip
SUBJECT_SAMPLE_FACTORS           	C33	Control_33	Sample source:urine | Group:Control | Injection order:23	RAW_FILE_NAME(Raw_file_name)=Control_33.zip
SUBJECT_SAMPLE_FACTORS           	C36	Control_36	Sample source:urine | Group:Control | Injection order:24	RAW_FILE_NAME(Raw_file_name)=Control_36.zip
SUBJECT_SAMPLE_FACTORS           	C37	Control_37	Sample source:urine | Group:Control | Injection order:25	RAW_FILE_NAME(Raw_file_name)=Control_37.zip
SUBJECT_SAMPLE_FACTORS           	C38	Control_38	Sample source:urine | Group:Control | Injection order:26	RAW_FILE_NAME(Raw_file_name)=Control_38.zip
SUBJECT_SAMPLE_FACTORS           	C39	Control_39	Sample source:urine | Group:Control | Injection order:27	RAW_FILE_NAME(Raw_file_name)=Control_39.zip
SUBJECT_SAMPLE_FACTORS           	C40	Control_40	Sample source:urine | Group:Control | Injection order:28	RAW_FILE_NAME(Raw_file_name)=Control_40.zip
SUBJECT_SAMPLE_FACTORS           	C42	Control_42	Sample source:urine | Group:Control | Injection order:29	RAW_FILE_NAME(Raw_file_name)=Control_42.zip
SUBJECT_SAMPLE_FACTORS           	C43	Control_43	Sample source:urine | Group:Control | Injection order:30	RAW_FILE_NAME(Raw_file_name)=Control_43.zip
SUBJECT_SAMPLE_FACTORS           	C45	Control_45	Sample source:urine | Group:Control | Injection order:31	RAW_FILE_NAME(Raw_file_name)=Control_45.zip
SUBJECT_SAMPLE_FACTORS           	C46	Control_46	Sample source:urine | Group:Control | Injection order:32	RAW_FILE_NAME(Raw_file_name)=Control_46.zip
SUBJECT_SAMPLE_FACTORS           	C47	Control_47	Sample source:urine | Group:Control | Injection order:33	RAW_FILE_NAME(Raw_file_name)=Control_47.zip
SUBJECT_SAMPLE_FACTORS           	C48	Control_48	Sample source:urine | Group:Control | Injection order:34	RAW_FILE_NAME(Raw_file_name)=Control_48.zip
SUBJECT_SAMPLE_FACTORS           	C49	Control_49	Sample source:urine | Group:Control | Injection order:35	RAW_FILE_NAME(Raw_file_name)=Control_49.zip
SUBJECT_SAMPLE_FACTORS           	C50	Control_50	Sample source:urine | Group:Control | Injection order:36	RAW_FILE_NAME(Raw_file_name)=Control_50.zip
SUBJECT_SAMPLE_FACTORS           	C51	Control_51	Sample source:urine | Group:Control | Injection order:37	RAW_FILE_NAME(Raw_file_name)=Control_51.zip
SUBJECT_SAMPLE_FACTORS           	C52	Control_52	Sample source:urine | Group:Control | Injection order:38	RAW_FILE_NAME(Raw_file_name)=Control_52.zip
SUBJECT_SAMPLE_FACTORS           	C53	Control_53	Sample source:urine | Group:Control | Injection order:39	RAW_FILE_NAME(Raw_file_name)=Control_53.zip
SUBJECT_SAMPLE_FACTORS           	C54	Control_54	Sample source:urine | Group:Control | Injection order:40	RAW_FILE_NAME(Raw_file_name)=Control_54.zip
SUBJECT_SAMPLE_FACTORS           	C55	Control_55	Sample source:urine | Group:Control | Injection order:41	RAW_FILE_NAME(Raw_file_name)=Control_55.zip
SUBJECT_SAMPLE_FACTORS           	C56	Control_56	Sample source:urine | Group:Control | Injection order:42	RAW_FILE_NAME(Raw_file_name)=Control_56.zip
SUBJECT_SAMPLE_FACTORS           	CA1	Control_A1	Sample source:urine | Group:Control | Injection order:43	RAW_FILE_NAME(Raw_file_name)=Control_A1.zip
SUBJECT_SAMPLE_FACTORS           	CA2	Control_A2	Sample source:urine | Group:Control | Injection order:44	RAW_FILE_NAME(Raw_file_name)=Control_A2.zip
SUBJECT_SAMPLE_FACTORS           	CA3	Control_A3	Sample source:urine | Group:Control | Injection order:45	RAW_FILE_NAME(Raw_file_name)=Control_A3.zip
SUBJECT_SAMPLE_FACTORS           	P2	PPROM_2	Sample source:urine | Group:PPROM | Injection order:46	RAW_FILE_NAME(Raw_file_name)=PPROM_2.zip
SUBJECT_SAMPLE_FACTORS           	P4	PPROM_4	Sample source:urine | Group:PPROM | Injection order:47	RAW_FILE_NAME(Raw_file_name)=PPROM_4.zip
SUBJECT_SAMPLE_FACTORS           	P5	PPROM_5	Sample source:urine | Group:PPROM | Injection order:48	RAW_FILE_NAME(Raw_file_name)=PPROM_5.zip
SUBJECT_SAMPLE_FACTORS           	P6	PPROM_6	Sample source:urine | Group:PPROM | Injection order:49	RAW_FILE_NAME(Raw_file_name)=PPROM_6.zip
SUBJECT_SAMPLE_FACTORS           	P7	PPROM_7	Sample source:urine | Group:PPROM | Injection order:50	RAW_FILE_NAME(Raw_file_name)=PPROM_7.zip
SUBJECT_SAMPLE_FACTORS           	P8	PPROM_8	Sample source:urine | Group:PPROM | Injection order:51	RAW_FILE_NAME(Raw_file_name)=PPROM_8.zip
SUBJECT_SAMPLE_FACTORS           	P9	PPROM_9	Sample source:urine | Group:PPROM | Injection order:52	RAW_FILE_NAME(Raw_file_name)=PPROM_9.zip
SUBJECT_SAMPLE_FACTORS           	P10	PPROM_10	Sample source:urine | Group:PPROM | Injection order:53	RAW_FILE_NAME(Raw_file_name)=PPROM_10.zip
SUBJECT_SAMPLE_FACTORS           	P11	PPROM_11	Sample source:urine | Group:PPROM | Injection order:54	RAW_FILE_NAME(Raw_file_name)=PPROM_11.zip
SUBJECT_SAMPLE_FACTORS           	P12	PPROM_12	Sample source:urine | Group:PPROM | Injection order:55	RAW_FILE_NAME(Raw_file_name)=PPROM_12.zip
SUBJECT_SAMPLE_FACTORS           	P13	PPROM_13	Sample source:urine | Group:PPROM | Injection order:56	RAW_FILE_NAME(Raw_file_name)=PPROM_13.zip
SUBJECT_SAMPLE_FACTORS           	P14	PPROM_14	Sample source:urine | Group:PPROM | Injection order:57	RAW_FILE_NAME(Raw_file_name)=PPROM_14.zip
SUBJECT_SAMPLE_FACTORS           	P16	PPROM_16	Sample source:urine | Group:PPROM | Injection order:58	RAW_FILE_NAME(Raw_file_name)=PPROM_16.zip
SUBJECT_SAMPLE_FACTORS           	P17	PPROM_17	Sample source:urine | Group:PPROM | Injection order:59	RAW_FILE_NAME(Raw_file_name)=PPROM_17.zip
SUBJECT_SAMPLE_FACTORS           	P18	PPROM_18	Sample source:urine | Group:PPROM | Injection order:60	RAW_FILE_NAME(Raw_file_name)=PPROM_18.zip
SUBJECT_SAMPLE_FACTORS           	P19	PPROM_19	Sample source:urine | Group:PPROM | Injection order:61	RAW_FILE_NAME(Raw_file_name)=PPROM_19.zip
SUBJECT_SAMPLE_FACTORS           	P21	PPROM_21	Sample source:urine | Group:PPROM | Injection order:62	RAW_FILE_NAME(Raw_file_name)=PPROM_21.zip
SUBJECT_SAMPLE_FACTORS           	P22	PPROM_22	Sample source:urine | Group:PPROM | Injection order:63	RAW_FILE_NAME(Raw_file_name)=PPROM_22.zip
SUBJECT_SAMPLE_FACTORS           	P24	PPROM_24	Sample source:urine | Group:PPROM | Injection order:64	RAW_FILE_NAME(Raw_file_name)=PPROM_24.zip
SUBJECT_SAMPLE_FACTORS           	P25	PPROM_25	Sample source:urine | Group:PPROM | Injection order:65	RAW_FILE_NAME(Raw_file_name)=PPROM_25.zip
SUBJECT_SAMPLE_FACTORS           	P26	PPROM_26	Sample source:urine | Group:PPROM | Injection order:66	RAW_FILE_NAME(Raw_file_name)=PPROM_26.zip
SUBJECT_SAMPLE_FACTORS           	P27	PPROM_27	Sample source:urine | Group:PPROM | Injection order:67	RAW_FILE_NAME(Raw_file_name)=PPROM_27.zip
SUBJECT_SAMPLE_FACTORS           	P29	PPROM_29	Sample source:urine | Group:PPROM | Injection order:68	RAW_FILE_NAME(Raw_file_name)=PPROM_29.zip
SUBJECT_SAMPLE_FACTORS           	P31	PPROM_31	Sample source:urine | Group:PPROM | Injection order:69	RAW_FILE_NAME(Raw_file_name)=PPROM_31.zip
SUBJECT_SAMPLE_FACTORS           	P32	PPROM_32	Sample source:urine | Group:PPROM | Injection order:70	RAW_FILE_NAME(Raw_file_name)=PPROM_32.zip
SUBJECT_SAMPLE_FACTORS           	P33	PPROM_33	Sample source:urine | Group:PPROM | Injection order:71	RAW_FILE_NAME(Raw_file_name)=PPROM_33.zip
SUBJECT_SAMPLE_FACTORS           	P34	PPROM_34	Sample source:urine | Group:PPROM | Injection order:72	RAW_FILE_NAME(Raw_file_name)=PPROM_34.zip
SUBJECT_SAMPLE_FACTORS           	P35	PPROM_35	Sample source:urine | Group:PPROM | Injection order:73	RAW_FILE_NAME(Raw_file_name)=PPROM_35.zip
SUBJECT_SAMPLE_FACTORS           	P36	PPROM_36	Sample source:urine | Group:PPROM | Injection order:74	RAW_FILE_NAME(Raw_file_name)=PPROM_36.zip
SUBJECT_SAMPLE_FACTORS           	P37	PPROM_37	Sample source:urine | Group:PPROM | Injection order:75	RAW_FILE_NAME(Raw_file_name)=PPROM_37.zip
SUBJECT_SAMPLE_FACTORS           	P38	PPROM_38	Sample source:urine | Group:PPROM | Injection order:76	RAW_FILE_NAME(Raw_file_name)=PPROM_38.zip
SUBJECT_SAMPLE_FACTORS           	PA1	PPROM_A1	Sample source:urine | Group:PPROM | Injection order:77	RAW_FILE_NAME(Raw_file_name)=PPROM_A1.zip
SUBJECT_SAMPLE_FACTORS           	PA2	PPROM_A2	Sample source:urine | Group:PPROM | Injection order:78	RAW_FILE_NAME(Raw_file_name)=PPROM_A2.zip
#COLLECTION
CO:COLLECTION_SUMMARY            	Urine samples were collected from PPROM patients admitted to the Department of
CO:COLLECTION_SUMMARY            	Obstetrics and Gynecology at Inönü University Turgut Özal Medical Center and
CO:COLLECTION_SUMMARY            	healthy pregnant women without preterm labor as controls. For each participant,
CO:COLLECTION_SUMMARY            	samples were collected in two separate tubes for metagenomics and metabolomics
CO:COLLECTION_SUMMARY            	analyses and stored at –80°C until processing. Ethical approval was obtained
CO:COLLECTION_SUMMARY            	from the Malatya Clinical Research Ethics Committee (2020/91), and all
CO:COLLECTION_SUMMARY            	participants provided written informed consent. PPROM diagnosis was confirmed by
CO:COLLECTION_SUMMARY            	amniotic fluid leakage observed during a sterile speculum exam or a positive
CO:COLLECTION_SUMMARY            	AmniSure test. Exclusion criteria included systemic diseases (e.g.,
CO:COLLECTION_SUMMARY            	hypertension, diabetes), pregnancy complications (e.g., gestational diabetes,
CO:COLLECTION_SUMMARY            	hypertensive disorders), fetal anomalies, prior urogenital surgery,
CO:COLLECTION_SUMMARY            	urolithiasis, congenital anomalies, signs of acute fetal distress, or recent
CO:COLLECTION_SUMMARY            	antibiotic/probiotic use within one month. Control participants were healthy
CO:COLLECTION_SUMMARY            	pregnant women without systemic disease, preterm labor, vaginal bleeding, or
CO:COLLECTION_SUMMARY            	recent antibiotic/probiotic exposure. To prevent contamination, urine was
CO:COLLECTION_SUMMARY            	collected via sterile catheterization and immediately stored at –80°C.
CO:SAMPLE_TYPE                   	Urine
#TREATMENT
TR:TREATMENT_SUMMARY             	Urine samples stored at –80°C were thawed at room temperature before ¹H NMR
TR:TREATMENT_SUMMARY             	analysis. Each 400 µL sample was mixed with 200 µL of phosphate buffer (0.2 M
TR:TREATMENT_SUMMARY             	Na₂HPO₄ and 0.2 M KH₂PO₄ in D₂O, pH 7.4) for pH stabilization and
TR:TREATMENT_SUMMARY             	field-frequency locking. The mixture was centrifuged at 5000 × g for 5 minutes
TR:TREATMENT_SUMMARY             	at 5°C, and 550 µL of the supernatant was transferred into 5 mm NMR tubes.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Analyses were performed using a Bruker Avance III HD 600 MHz spectrometer
SP:SAMPLEPREP_SUMMARY            	(Bruker GmBH, Germany) with a 5 mm broadband BBO probehead (¹H/¹³C/¹⁵N) at
SP:SAMPLEPREP_SUMMARY            	the Inönü University Scientific and Technological Research Center. Sample and
SP:SAMPLEPREP_SUMMARY            	probe temperatures were stabilized at 296 K with a Bruker Cooling Unit (BCU).
SP:SAMPLEPREP_SUMMARY            	The ¹D-NOESY-presaturation (noesygppr1d, Bruker) pulse sequence (RD ‒ 180°
SP:SAMPLEPREP_SUMMARY            	‒ {mixing} ‒ 90° ‒ FID) was applied to suppress water and protein-derived
SP:SAMPLEPREP_SUMMARY            	signals. The spectra were recorded with a spectral width of 7002.8 Hz, 32 K data
SP:SAMPLEPREP_SUMMARY            	points, and a 40 ms mixing time. Additionally, weak presaturation pulses
SP:SAMPLEPREP_SUMMARY            	(1.1E-4W power) were applied to enhance water signal suppression. Each analysis
SP:SAMPLEPREP_SUMMARY            	was performed with 128 scans (pulses) and a 4 s relaxation delay to improve the
SP:SAMPLEPREP_SUMMARY            	signal-to-noise (S/N) ratio.
#ANALYSIS
AN:ANALYSIS_TYPE                 	NMR
#NMR
NM:INSTRUMENT_NAME               	Bruker Avance III HD
NM:INSTRUMENT_TYPE               	FT-NMR
NM:NMR_EXPERIMENT_TYPE           	1D-1H
NM:SPECTROMETER_FREQUENCY        	600 MHz
NM:NMR_RESULTS_FILE               	ST004147_AN006876_Results.txt	UNITS:NMR spectral bin intensities (arbitrary units)
#NMR_METABOLITE_DATA
NMR_METABOLITE_DATA:UNITS	NMR spectral bin intensities (arbitrary units)
NMR_METABOLITE_DATA_START
Samples	Control_1	Control_2	Control_5	Control_6	Control_7	Control_9	Control_12	Control_13	Control_14	Control_15	Control_16	Control_17	Control_19	Control_22	Control_23	Control_25	Control_26	Control_27	Control_28	Control_30	Control_31	Control_32	Control_33	Control_36	Control_37	Control_38	Control_39	Control_40	Control_42	Control_43	Control_45	Control_46	Control_47	Control_48	Control_49	Control_50	Control_51	Control_52	Control_53	Control_54	Control_55	Control_56	Control_A1	Control_A2	Control_A3	PPROM_2	PPROM_4	PPROM_5	PPROM_6	PPROM_7	PPROM_8	PPROM_9	PPROM_10	PPROM_11	PPROM_12	PPROM_13	PPROM_14	PPROM_16	PPROM_17	PPROM_18	PPROM_19	PPROM_21	PPROM_22	PPROM_24	PPROM_25	PPROM_26	PPROM_27	PPROM_29	PPROM_31	PPROM_32	PPROM_33	PPROM_34	PPROM_35	PPROM_36	PPROM_37	PPROM_38	PPROM_A1	PPROM_A2
Factors	Sample source:urine | Group:Control | Injection order:1	Sample source:urine | Group:Control | Injection order:2	Sample source:urine | Group:Control | Injection order:3	Sample source:urine | Group:Control | Injection order:4	Sample source:urine | Group:Control | Injection order:5	Sample source:urine | Group:Control | Injection order:6	Sample source:urine | Group:Control | Injection order:7	Sample source:urine | Group:Control | Injection order:8	Sample source:urine | Group:Control | Injection order:9	Sample source:urine | Group:Control | Injection order:10	Sample source:urine | Group:Control | Injection order:11	Sample source:urine | Group:Control | Injection order:12	Sample source:urine | Group:Control | Injection order:13	Sample source:urine | Group:Control | Injection order:14	Sample source:urine | Group:Control | Injection order:15	Sample source:urine | Group:Control | Injection order:16	Sample source:urine | Group:Control | Injection order:17	Sample source:urine | Group:Control | Injection order:18	Sample source:urine | Group:Control | Injection order:19	Sample source:urine | Group:Control | Injection order:20	Sample source:urine | Group:Control | Injection order:21	Sample source:urine | Group:Control | Injection order:22	Sample source:urine | Group:Control | Injection order:23	Sample source:urine | Group:Control | Injection order:24	Sample source:urine | Group:Control | Injection order:25	Sample source:urine | Group:Control | Injection order:26	Sample source:urine | Group:Control | Injection order:27	Sample source:urine | Group:Control | Injection order:28	Sample source:urine | Group:Control | Injection order:29	Sample source:urine | Group:Control | Injection order:30	Sample source:urine | Group:Control | Injection order:31	Sample source:urine | Group:Control | Injection order:32	Sample source:urine | Group:Control | Injection order:33	Sample source:urine | Group:Control | Injection order:34	Sample source:urine | Group:Control | Injection order:35	Sample source:urine | Group:Control | Injection order:36	Sample source:urine | Group:Control | Injection order:37	Sample source:urine | Group:Control | Injection order:38	Sample source:urine | Group:Control | Injection order:39	Sample source:urine | Group:Control | Injection order:40	Sample source:urine | Group:Control | Injection order:41	Sample source:urine | Group:Control | Injection order:42	Sample source:urine | Group:Control | Injection order:43	Sample source:urine | Group:Control | Injection order:44	Sample source:urine | Group:Control | Injection order:45	Sample source:urine | Group:PPROM | Injection order:46	Sample source:urine | Group:PPROM | Injection order:47	Sample source:urine | Group:PPROM | Injection order:48	Sample source:urine | Group:PPROM | Injection order:49	Sample source:urine | Group:PPROM | Injection order:50	Sample source:urine | Group:PPROM | Injection order:51	Sample source:urine | Group:PPROM | Injection order:52	Sample source:urine | Group:PPROM | Injection order:53	Sample source:urine | Group:PPROM | Injection order:54	Sample source:urine | Group:PPROM | Injection order:55	Sample source:urine | Group:PPROM | Injection order:56	Sample source:urine | Group:PPROM | Injection order:57	Sample source:urine | Group:PPROM | Injection order:58	Sample source:urine | Group:PPROM | Injection order:59	Sample source:urine | Group:PPROM | Injection order:60	Sample source:urine | Group:PPROM | Injection order:61	Sample source:urine | Group:PPROM | Injection order:62	Sample source:urine | Group:PPROM | Injection order:63	Sample source:urine | Group:PPROM | Injection order:64	Sample source:urine | Group:PPROM | Injection order:65	Sample source:urine | Group:PPROM | Injection order:66	Sample source:urine | Group:PPROM | Injection order:67	Sample source:urine | Group:PPROM | Injection order:68	Sample source:urine | Group:PPROM | Injection order:69	Sample source:urine | Group:PPROM | Injection order:70	Sample source:urine | Group:PPROM | Injection order:71	Sample source:urine | Group:PPROM | Injection order:72	Sample source:urine | Group:PPROM | Injection order:73	Sample source:urine | Group:PPROM | Injection order:74	Sample source:urine | Group:PPROM | Injection order:75	Sample source:urine | Group:PPROM | Injection order:76	Sample source:urine | Group:PPROM | Injection order:77	Sample source:urine | Group:PPROM | Injection order:78
butyrate, ethylmalonate, 3-methly-2-oxovalerate	0.0065872	0.0014896	0.0043542	0.0031649	0.00497	0.0046048	0.0036525	0.012344	0.0095761	0.0017862	0.011196	0.0046673	0.017381	0.007938	0.00451	0.0097028	0.01216	0.011246	0.0084863	0.0065372	0.010863	0.012668	0.01589	0.018167	0.0077277	0.014032	0.0057547	0.0078974	0.014474	0.0048553	0.0055985	0.0062961	0.0055502	0.0016322	0.0021015	0.0054596	0.0028381	0.011951	0.010088	0.0056121	0.0059686	0.0012781	0.0049368	0.0065919	0.0061098	0.0017475	0.00067071	0.0071631	0.026386	0.0030273	0.0028735	0.0078309	0.0030007	0.0036725	0.00083805	0.0017761	0.005097	0.012534	0.014266	0.018816	0.0099449	0.0054941	0.012556	0.0052336	0.0036708	0.007516	0.017681	0.0098251	0.0021615	0.00016322	0.0093288	0.025493	0.0017168	0.0031501	0.014197	0.003253	0.005357	0.020078
leucine, isoleucine	0.00042017	700E-01	-0.00014738	0.00017002	0.00043444	-0.00040674	0.00033896	0.00067414	0.0013086	-0.00012425	0.0016548	0.0008371	0.0024666	0.00052432	233E-02	0.00072799	0.00097101	0.001112	0.00040336	0.00043201	0.00074633	0.0017501	0.00064253	0.0018102	0.00050315	0.00083303	0.00075245	0.0007728	0.0011216	0.00047968	0.00072883	0.00045781	0.00033388	785E-01	485E-01	0.00037762	0.00017274	0.00093981	0.0010904	0.00048099	0.00046192	0.00015458	-242E-02	0.00038346	0.0006038	0.00019855	-893E-01	936E-02	0.0047041	0.00046457	0.00017308	0.0013489	-349E-01	0.00030294	5.75E-05	0.00016713	0.00055193	0.0014936	0.0012663	0.0018046	0.00077957	0.00030661	0.0012805	0.0006958	0.00044495	0.00060076	0.0025698	0.00095029	-0.00012487	-298E-02	0.00046809	0.0034854	0.00021042	0.00024257	0.0016743	731E-01	0.00038165	0.0013567
valine, isoleucine	-653E-01	-8.70E-05	-0.00092716	-307E-01	0.00038972	-0.0012869	-0.00029151	-0.00053564	0.00057207	-0.00051352	0.00051185	-0.00027674	0.00020648	-0.0005097	-0.0010047	0.00052214	0.00053864	0.0010163	0.00014512	-0.00010956	-857E-01	0.00068095	-0.00045643	0.001105	-0.00040461	-194E-01	635E-01	0.0008637	0.0011114	0.00010767	0.00058521	759E-01	373E-01	-0.00017141	-0.00030248	497E-01	763E-01	-0.00012188	0.00078876	-0.00027488	-741E-01	703E-01	-647E-01	-0.00040887	-0.00099719	985E-01	-0.00036386	0.00011035	0.0020521	0.0001495	-131E-01	0.00033289	258E-01	0.00019989	698E-01	0.00014007	0.00049239	0.0013114	0.002827	0.0032206	0.0012159	0.00055131	0.0014375	0.00033489	0.00026168	0.00024084	0.00033625	0.001317	-0.000932	-0.00027521	0.00071139	0.0036934	476E-01	-0.00012911	0.0014593	-187E-02	-5.02E-06	0.0052626
3-hydroxyisobutyrate	0.00076044	0.00032099	0.0014017	0.00099144	0.00075607	0.00094094	0.00037219	0.0015121	0.00077359	0.00026766	0.0019112	0.0012919	0.0028824	0.0020476	0.00034947	0.0014956	0.0016122	0.0020252	0.0010118	0.0011521	0.0019455	0.0011175	0.0023892	0.0022359	0.0020212	0.0025092	0.00043678	0.0013903	0.0024493	0.00050311	0.00083821	0.0011502	0.00063492	0.00020384	0.00030137	0.00082853	0.00055673	0.0021293	0.002472	0.00073488	0.00037373	0.00080828	0.00074146	0.0010758	0.014028	0.00044012	995E-01	0.0023067	0.0044494	0.0003464	0.00050172	0.0009949	0.0020317	0.0012826	0.00025792	0.00067077	0.001303	0.0080401	0.0081396	0.008438	0.0010615	0.0014561	0.0012152	0.001058	0.001179	0.0038284	0.0077519	0.002531	0.00026811	0.00017869	0.0015688	0.0095029	0.0004082	0.0016521	0.0026601	0.001128	0.0016071	0.0072473
3-methly-2-oxovalerate	0.0042498	0.0012797	0.0031872	0.0016212	0.0015165	0.0024862	0.00088098	0.0035694	0.0016418	0.0012875	0.0091261	0.0028103	0.013057	0.0031741	0.0060773	0.0050668	0.0041563	0.0054166	0.0029441	0.0021718	0.004336	0.0030472	0.0047298	0.0088628	0.0019887	0.0046205	0.0016224	0.0035088	0.0045663	0.0031063	0.0015259	0.0016211	0.0015422	0.00031052	0.00075213	0.0020047	0.0010829	0.005224	0.0073722	0.0046935	0.0040493	0.00049119	0.0017633	0.0036143	0.0019423	0.00086711	0.00071916	0.0026515	0.0079798	0.00097541	0.0013615	0.0046137	0.0019518	0.0019903	0.00046941	0.00066385	0.001842	0.0043372	0.0087337	0.010823	0.0037288	0.0012778	0.0040665	0.0030695	0.0010633	0.0018758	0.0065905	0.0034705	0.0021875	-119E-01	0.0022663	0.015439	0.0010035	0.00086979	0.0080808	0.0020476	0.0038864	0.0042666
fucose, 3-amino isobutyrate, 3-hydroxybutyrate	0.015771	0.0025589	0.0070223	0.0034505	0.0093043	0.0056872	0.0032392	0.019455	0.0060374	0.0025505	0.0072514	0.0030034	0.013344	0.015214	0.0059714	0.010401	0.0093739	0.01629	0.0073789	0.0054251	0.012439	0.0059641	0.011184	0.017465	0.009457	0.015412	0.004722	0.0069845	0.015588	0.011932	0.00517	0.006114	0.0058438	0.0031548	0.0020212	0.0052236	0.0034252	0.01379	0.0093387	0.0081579	0.0066874	0.0015611	0.0065487	0.0068884	0.0099974	0.0018072	0.0058946	0.01103	0.061148	0.003675	0.0018624	0.0071673	0.0041156	0.023239	0.0014272	0.020866	0.0043061	0.013271	0.014041	0.019288	0.015463	0.017926	0.010196	0.0091962	0.0054257	0.072004	0.024479	0.010927	0.0046618	0.0024837	0.0070641	0.33976	0.0035476	0.0025832	0.013896	0.004275	0.0057251	0.085826
3-hydroxyisovalerate	0.008375	0.0042908	0.006186	0.0034281	0.0099628	0.01043	0.005812	0.02821	0.0074792	0.0042981	0.02186	0.009897	0.029749	0.012262	0.013243	0.010107	0.011852	0.016661	0.0086354	0.0084556	0.018034	0.0080981	0.020801	0.029213	0.00948	0.01462	0.0092	0.0099792	0.016138	0.012826	0.0076542	0.0085306	0.0063233	0.0031451	0.0038218	0.0090397	0.0036074	0.012226	0.01322	0.015139	0.0084477	0.0020941	0.0072737	0.01319	0.008158	0.0031815	0.0021678	0.0082033	0.024145	0.0038334	0.0023976	0.016222	0.0041702	0.0051574	0.00091566	0.0016396	0.0063775	0.010861	0.019685	0.029975	0.019809	0.0054486	0.015056	0.0052498	0.0023924	0.012426	0.018785	0.0082525	0.0076628	0.0010586	0.0087992	0.016758	0.0032124	0.0057599	0.023024	0.0059031	0.011316	0.013486
threonine	0.015485	0.0032664	0.039586	0.0072765	0.0063753	0.027173	0.0078309	0.025215	0.010406	0.0034081	0.01692	0.0069453	0.022241	0.014008	0.012677	0.013273	0.012147	0.01545	0.020775	0.0090632	0.014809	0.019546	0.023296	0.027028	0.059996	0.014782	0.010109	0.0073567	0.11783	0.011593	0.0067599	0.011364	0.0073779	0.0042945	0.0050606	0.0098445	0.009523	0.022856	0.014431	0.0075437	0.011533	0.0051443	0.006992	0.0085854	0.016963	0.0032811	0.006679	0.015296	0.039367	0.0046885	0.0036761	0.012478	0.01524	0.0044051	0.00077695	0.0018857	0.022255	0.094169	0.036815	0.03105	0.01071	0.0059107	0.0082487	0.0061697	0.012184	0.014037	0.06352	0.010884	0.0061007	0.0024375	0.010375	0.019723	0.0067339	0.016664	0.012225	0.0084956	0.014554	0.021546
2-hydroxyisobutyrate	0.0029525	0.00063466	0.0026874	0.00088242	0.0013728	0.0026791	0.0011719	0.0065983	0.0019463	0.0012482	0.0078144	0.0053474	0.011597	0.0037069	0.003571	0.0029567	0.0026632	0.0038955	0.0022661	0.0023628	0.0035653	0.0092687	0.0064686	0.0065179	0.004092	0.0043137	0.0022981	0.0022862	0.0010224	0.0025616	0.001274	0.0014688	0.0013682	0.00044156	0.0012111	0.001982	0.00071131	0.0048067	0.0034244	0.0036569	0.0028882	0.00046211	0.0019937	0.0036244	0.003313	0.0011163	0.00051042	0.0012645	0.031348	0.0008723	0.0005791	0.0084128	0.00062453	0.00090683	0.00016959	0.0002606	0.0014734	0.0014613	0.0023514	0.0041276	0.0015915	0.00059531	0.0031145	0.0020873	0.00040869	0.0020416	0.0068475	0.0013783	0.0018626	0.00033248	0.0018218	0.0046096	0.00077732	0.0016907	0.0071922	0.001743	0.0027221	0.0079376
alanine	0.0064488	0.0016869	0.010702	0.0041609	0.010173	0.0098735	0.0086975	0.020956	0.01155	0.00252	0.010607	0.013192	0.021369	0.0092917	0.0075316	0.0086083	0.0083901	0.0094443	0.0051328	0.0072607	0.011639	0.01358	0.024583	0.018328	0.026466	0.011528	0.0055927	0.0045956	0.014704	0.0078129	0.0053365	0.0083773	0.0063618	0.0044921	0.0050451	0.0093209	0.0032666	0.020923	0.009469	0.0080114	0.0072579	0.0039758	0.0029895	0.0069812	0.017194	0.0014923	0.00237	0.011016	0.019232	0.0035482	0.0027055	0.01377	0.0081047	0.0020022	0.00045996	0.00041205	0.0090838	0.030578	0.016152	0.018235	0.0031106	0.0021362	0.007276	0.00413	0.0028168	0.01167	0.048806	0.0048299	0.0030188	0.0020285	0.0095021	0.0060185	0.0053023	0.0079009	0.012213	0.0065087	0.010403	0.0042686
lysine_1	0.0087675	0.0023587	0.0065038	0.0031922	0.0062512	0.0070957	0.0057644	0.031228	0.0099518	0.0036532	0.020851	0.0079564	0.019974	0.012175	0.011632	0.010764	0.013242	0.025209	0.011979	0.0078836	0.015856	0.0061129	0.020208	0.023895	0.010551	0.012988	0.0068298	0.0073557	0.0081967	0.011906	0.0055919	0.0073077	0.0045176	0.0016482	0.0064749	0.0073575	0.0028244	0.012295	0.011915	0.0081122	0.014264	0.0024494	0.0058336	0.010806	0.010773	0.0030631	0.0019868	0.01015	0.035543	0.0058823	0.001922	0.011055	0.0035858	0.0032128	0.000612	-0.00020301	0.0042369	0.014173	0.014017	0.014581	0.010128	0.0051141	0.014461	0.0095983	0.0021439	0.021395	0.028675	0.010748	0.0035758	0.00014275	0.011686	0.017575	0.0035278	0.0073767	0.01895	0.0061897	0.013051	0.018359
glutarate_1	0.0070443	0.0017007	0.0036811	0.002348	0.0041889	0.0049689	0.0046466	0.020655	0.005925	0.002577	0.010198	0.0062972	0.015346	0.0083626	0.0077507	0.0088033	0.0086002	0.011505	0.0063158	0.0062946	0.012012	0.003928	0.014578	0.016475	0.0089387	0.0098479	0.0057916	0.0056951	0.0082664	0.0068174	0.0047171	0.0044511	0.0050183	0.0013321	0.0034804	0.0061986	0.0019115	0.01041	0.0096189	0.0077901	0.0089645	0.0012083	0.0034702	0.0072677	0.0079691	0.005706	0.00074592	0.0037037	0.018124	0.002445	0.0010081	0.0075376	0.0019317	0.0020232	0.00041159	-0.00011008	0.0029277	0.004058	0.0071258	0.0093744	0.037967	0.001781	0.044931	0.0043486	0.0011784	0.0061398	0.01159	0.0067674	0.0030122	-221E-01	0.0058955	0.0083448	0.0019524	0.0024363	0.014122	0.0034317	0.0082419	0.0094964
lysine_2	0.011662	0.0018454	0.005405	0.0035172	0.0045413	0.0047528	0.0046179	0.021369	0.010191	0.0033196	0.017411	0.010149	0.023613	0.0081303	0.0071941	0.010815	0.007974	0.01555	0.0069279	0.0081589	0.014077	0.0064719	0.017159	0.01935	0.0090073	0.010616	0.0069114	0.0050998	0.0092155	0.0093054	0.0049795	0.0051804	0.0044258	0.0017486	0.0028283	0.0051347	0.0028391	0.0090622	0.0094371	0.006913	0.0086383	0.0020888	0.0033332	0.0086803	0.0094166	0.0021753	0.0021483	0.0084741	0.020362	0.0033121	0.0015033	0.0090863	0.012123	0.0026887	0.00060669	0.00045255	0.0038236	0.014462	0.010592	0.013436	0.0071969	0.0037973	0.0092567	0.0096294	0.0019431	0.013362	0.018641	0.0084799	0.0018393	0.0009723	0.0073475	0.011241	0.0026212	0.0066753	0.015474	0.0060721	0.0099264	0.012612
pyroglutarate, 2-hydroxyglutarate	0.01443	0.0058132	0.015548	0.0061554	0.011944	0.016966	0.0090138	0.0393	0.012819	0.0069699	0.02388	0.017928	0.037479	0.024831	0.021895	0.019533	0.018445	0.019922	0.014463	0.012945	0.026178	0.016267	0.026415	0.035643	0.020117	0.025055	0.013739	0.010973	0.020926	0.015576	0.010002	0.011128	0.0095933	0.0040865	0.0052575	0.010904	0.0059875	0.027668	0.018382	0.019304	0.018996	0.0031135	0.010176	0.01657	0.0209	0.0030606	0.0038505	0.012476	0.040914	0.005043	0.004618	0.020284	0.0081889	0.0064619	0.0014602	0.0023327	0.007244	0.015344	0.011349	0.019039	0.013178	0.0086081	0.014299	0.010653	0.0035881	0.017543	0.034353	0.015886	0.010689	0.0013642	0.012887	0.022631	0.0043844	0.011724	0.02529	0.0081547	0.021865	0.014844
glutamine_1	0.0095616	0.0027038	0.0096574	0.0048585	0.0068882	0.0073804	0.0074742	0.028363	0.014302	0.0067954	0.01717	0.018108	0.034756	0.016564	0.011106	0.015243	0.010318	0.020666	0.0081163	0.011404	0.020534	0.015224	0.03293	0.029411	0.019095	0.016085	0.010158	0.0072123	0.013511	0.014954	0.0085685	0.0095007	0.0065134	0.0045969	0.0049005	0.0087573	0.0045681	0.018366	0.011288	0.011245	0.01013	0.0034092	0.0055861	0.012078	0.019504	0.0026166	0.0036148	0.018551	0.035238	0.0046244	0.0026598	0.017459	0.0086414	0.0050249	0.00064855	0.001548	0.0063879	0.021865	0.016004	0.014571	0.055915	0.011167	0.010664	0.0092929	0.0029395	0.030117	0.046598	0.013955	0.0041449	0.0018656	0.011112	0.014675	0.0052333	0.0113	0.020397	0.0078537	0.012396	0.032242
glutarate_2	0.011958	0.0022512	0.0083	0.004723	0.0059237	0.010002	0.0080623	0.028767	0.014449	0.0033784	0.017803	0.016989	0.034348	0.012031	0.014721	0.017432	0.0089974	0.020879	0.0084584	0.013166	0.025073	0.010571	0.022523	0.029633	0.013596	0.019841	0.009304	0.0094517	0.010261	0.018057	0.0077815	0.0088714	0.0067923	0.0022841	0.004505	0.0066648	0.0046692	0.015195	0.014695	0.01247	0.011499	0.0023468	0.0064658	0.015178	0.01786	0.0022103	0.0029766	0.011205	0.13091	0.0050911	0.0019389	0.012521	0.0048752	0.03321	0.00098184	0.021752	0.0073263	0.018153	0.013525	0.013075	0.0038829	0.030108	0.012934	0.022846	0.0027499	0.095429	0.041104	0.014944	0.010428	0.0049318	0.0084143	0.20303	0.0031202	0.0052463	0.023173	0.0099213	0.0081133	0.088315
pyruvate	0.0057192	0.0011361	0.0054175	0.0032324	0.0027356	0.0057138	0.0033748	0.016339	0.008309	0.001985	0.010521	0.010552	0.014769	0.0067903	0.006213	0.010169	0.0044797	0.013547	0.0045401	0.0058333	0.013189	0.0064734	0.012517	0.015857	0.0093596	0.0088763	0.0050441	0.0046025	0.0089381	0.0082416	0.0042057	0.0038735	0.0037781	0.0010277	0.0027973	0.0037452	0.0020185	0.0090418	0.0067695	0.0076383	0.0056928	0.001404	0.0024975	0.0082766	0.021661	0.001244	0.0010702	0.0051469	0.036178	0.0023769	0.001042	0.0054426	0.0035231	0.006981	0.00035907	0.0035831	0.0035669	0.0096146	0.0076503	0.0084848	0.0036429	0.0043361	0.005002	0.0087667	0.0011376	0.025302	0.021445	0.0054683	0.0023443	0.00052481	0.0042508	0.13736	0.0014142	0.003494	0.0089669	0.0060638	0.0055689	0.030742
glutamine_2	0.0091548	0.0032023	0.0092206	0.0047491	0.0097699	0.010362	0.0070037	0.025008	0.014739	0.0040193	0.010928	0.013107	0.033765	0.016029	0.0099328	0.015152	0.010919	0.013688	0.0040376	0.0072909	0.021837	0.015701	0.025762	0.042848	0.022289	0.01484	0.0072546	0.0050121	0.013611	0.01049	0.009804	0.011378	0.0073209	0.0050323	0.0056281	0.010601	0.0050067	0.019918	0.015712	0.010357	0.010174	0.0033562	0.0051784	0.012319	0.021709	0.0026052	0.0019539	0.022464	0.051394	0.0037848	0.0023173	0.018251	0.010371	0.0097451	0.00184	0.0068072	0.0056683	0.024951	0.019664	0.015638	0.0034739	0.011259	0.0087782	0.0084892	0.004311	0.048596	0.053884	0.01386	0.0032511	0.0019243	0.013358	0.14261	0.006597	0.010208	0.019018	0.0052769	0.012663	0.036312
citrate_1	0.012296	0.0057555	0.017806	0.01297	0.011452	0.018217	0.012175	0.06518	0.013348	0.0070115	0.02115	0.014216	0.064754	0.038354	0.038722	0.026437	0.022171	0.024158	0.0056809	0.016484	0.018959	0.021259	0.058964	0.057267	0.039909	0.043091	0.013745	0.0077962	0.02257	0.022918	0.018383	0.018699	0.015602	0.014647	0.015041	0.03142	0.011467	0.028186	0.031453	0.02508	0.014607	0.0067097	0.013623	0.032351	0.029119	0.0054205	0.0012697	0.015732	0.074767	0.011224	0.0047948	0.030117	0.005112	0.017864	0.0020645	0.0031291	0.0046091	0.012509	0.010492	0.034156	0.0031893	0.012444	0.012142	0.019235	0.012993	0.037574	0.065343	0.0092761	0.014962	0.0032802	0.0035591	0.024457	0.0078915	0.011248	0.028354	0.0062765	0.0073646	0.034329
citrate_2	0.013522	0.0066027	0.019717	0.013314	0.0141	0.021423	0.013693	0.070072	0.015603	0.0082122	0.02741	0.015751	0.065608	0.042144	0.043511	0.029381	0.026763	0.025387	0.0091698	0.017147	0.024971	0.046645	0.060207	0.062433	0.041409	0.045068	0.015487	0.0093191	0.026579	0.022092	0.018604	0.020349	0.016827	0.015286	0.015261	0.032732	0.011989	0.030469	0.033731	0.026922	0.017119	0.011587	0.014963	0.034483	0.03049	0.005728	0.0021951	0.027543	0.077987	0.012049	0.0061684	0.031313	0.0062656	0.018295	0.0021978	0.0034232	0.0062948	0.021258	0.0079182	0.033615	0.0063052	0.021446	0.014216	0.020165	0.012951	0.055368	0.10107	0.012772	0.016105	0.023519	0.010135	0.025123	0.015023	0.047932	0.028003	0.063587	0.0088832	0.032595
dimethylamine	0.00079278	0.00076851	0.00021265	-0.00020899	0.00045596	895E-01	0.00042635	0.0013041	0.00086123	-518E-01	0.0019514	0.0011117	0.0023101	0.0006527	0.0015373	0.0012787	103E-02	0.0005438	-0.00012624	0.00062658	0.0013344	0.010244	0.0021314	0.0035804	0.0010695	0.00032514	0.00030364	0.00089813	-0.00028973	0.0019786	0.00063141	0.0003297	-0.0013636	-0.00016253	0.00024042	0.00073573	-0.00045065	0.00089825	0.00097595	0.0016112	0.0012482	0.00040273	-0.00053805	0.0016737	0.0028265	0.00020097	-0.00065798	-0.0014797	0.004506	0.00043991	-0.00050329	0.0015978	0.00030388	-125E-01	-0.00021621	-0.0012495	-0.00015631	-0.00073783	0.0012161	0.00046832	-0.00025463	-0.00089832	0.0013284	0.001091	-0.00011146	0.0026531	0.0046457	0.00016573	-0.0018632	0.0029846	0.000945	0.0019597	0.00047701	0.002703	0.014811	0.0023665	0.0011013	932E-02
asparagine	-0.0012433	-0.00057306	-0.0017475	-0.0002548	-0.00046228	-0.0023909	-0.00077632	-0.0052348	0.0020919	0.00024012	0.00045209	-0.00044582	-0.001978	-0.0035885	-0.0029803	0.00072358	-0.00070164	-0.0021133	-749E-01	-0.001696	0.0025426	-0.0014149	-0.0024434	0.00060536	-0.0017217	-0.0034296	-0.0010641	-0.0011412	-0.0015275	-0.002024	0.00034629	-0.00025124	-0.00065178	-0.00072162	-0.00022063	-0.00048099	-263E-01	-0.0018066	-0.0012308	-0.001594	-0.001967	137E-01	-0.00031491	-0.0021691	-0.0031242	-621E-01	-0.00073206	-0.00021078	0.0012166	-0.00072631	-0.00078966	0.001057	-0.0010131	-0.00075253	-489E-01	-0.0018547	-0.00074036	0.0010334	0.0025691	0.0017631	0.00069177	-0.000482	-0.00050268	-0.0005584	-0.00052081	-0.00028387	-0.0031562	0.00091464	-0.003032	-0.00048067	-0.00089341	0.00011724	-0.00058993	-819E-01	0.002083	0.00055303	-0.0020145	0.00039554
lysine_3	0.0045885	0.0012896	0.0031097	0.0015353	0.005898	0.0041772	0.0018814	0.0047381	0.0098647	0.0029831	0.0061565	0.0010422	0.0099824	0.0045509	0.0024662	0.0092254	0.0061922	0.0025937	0.0041311	0.0019093	0.011538	0.0068682	0.004827	0.024153	0.004782	0.0030264	0.0021803	0.0024837	0.0049849	0.0017112	0.0039699	0.004458	0.0043126	0.0013245	0.0015069	0.0034671	0.0021742	0.0043891	0.006512	0.0026728	0.0030001	0.00063306	0.0037794	0.0054337	-0.0004112	0.0010807	0.00056597	0.005449	0.0072922	0.0010472	0.00087943	0.0033585	0.0018116	0.0014724	0.0014963	-0.00018273	0.0020611	0.0055043	0.0082702	0.012214	0.0056671	0.0033613	0.0041213	0.0027995	0.001649	0.006669	0.0080894	0.0081126	0.0026652	0.00020849	0.003097	0.0052972	0.001782	0.0036225	0.0097884	0.0020366	0.00795	0.081243
creatinine_1	0.086293	0.025096	0.051024	0.028137	0.044326	0.067061	0.043367	0.15441	0.083531	0.039774	0.12311	0.076894	0.21797	0.15018	0.12388	0.10038	0.096574	0.093752	0.079358	0.065686	0.095856	0.055893	0.12453	0.17193	0.07974	0.12267	0.059942	0.054462	0.093261	0.06902	0.042493	0.058203	0.042789	0.024487	0.030328	0.042532	0.028515	0.13846	0.093983	0.11426	0.070157	0.011234	0.048206	0.077088	0.086826	0.015023	0.01569	0.059153	0.15797	0.03121	0.024047	0.086682	0.029842	0.030576	0.007546	0.013026	0.034275	0.061128	0.032535	0.10341	0.067082	0.027853	0.093826	0.052098	0.017047	0.070768	0.13932	0.06892	0.046635	0.0091995	0.054779	0.081096	0.029043	0.039619	0.025317	0.039982	0.086638	0.039843
ethanolamine	0.0098835	0.0049971	0.011411	0.0058593	0.0084844	0.0064696	0.011246	0.030445	0.0066639	0.0070368	0.014665	0.0076914	0.021322	0.017936	0.011496	0.011	0.014215	0.009939	0.0074598	0.0079149	0.016469	0.0061196	0.01956	0.022017	0.022376	0.013586	0.006252	0.0060404	0.011397	0.022074	0.0086533	0.011579	0.0030716	0.0047076	0.0063041	0.011891	0.004207	0.010959	0.0076537	0.0098593	0.016573	0.0029751	0.0059049	0.0095653	0.015302	0.0042285	0.0029173	0.019454	0.036502	0.0045055	0.0037004	0.01248	0.0060829	0.0039244	0.00073516	0.000358	0.0052609	0.019727	0.0081514	0.012259	0.0096499	0.0074303	0.0073665	0.0093604	0.0021059	0.011952	0.039187	0.011645	0.0061498	0.0019844	0.00821	0.012498	0.0047631	0.012157	0.028572	0.0040859	0.010261	0.053811
choline	0.0067928	0.0025346	0.0070289	0.0045059	0.0034692	0.0084446	0.0032433	0.010946	0.0048356	0.0055951	0.013126	0.0074866	0.022604	0.01575	0.0095501	0.010169	0.0062729	0.0061583	0.0096723	0.0066705	0.010863	0.0053764	0.015188	0.018462	0.0055238	0.0098823	0.0046238	0.007012	0.0049328	0.0042091	0.0048493	0.0043096	0.0033953	0.0030541	0.0035778	0.0034174	0.0022417	0.012085	0.012401	0.008418	0.0051565	0.0026556	0.0039775	0.0062243	0.011308	0.0023194	0.0016773	0.024254	0.020695	0.0033637	0.001695	0.011432	0.011145	0.0043873	0.00027419	0.0016588	0.0077478	0.015042	0.021697	0.015035	0.0055486	0.021392	0.007726	0.007058	0.0023792	0.0396	0.034723	0.029912	0.0015693	0.0018021	0.013441	0.012848	0.0040142	0.0045425	0.010943	0.0052403	0.0066187	0.088981
histidine, phosphocholine, glycerophosphocholine	0.0041078	0.002115	0.0084729	0.004373	0.0034471	0.0047127	0.0075176	0.013555	0.010732	0.0036477	0.0075306	0.0024981	0.0060046	0.0077887	0.01014	0.0070824	0.0064595	0.010154	0.007292	0.0053563	0.0066851	0.0060307	0.014768	0.0056285	0.014379	0.010396	0.0028801	0.0029404	0.0085317	0.0085204	0.0047066	0.0062454	0.0067776	0.0024187	0.0046997	0.0051535	0.0023056	0.008913	0.0091527	0.0058005	0.0063313	0.0033116	0.0024237	0.0049107	0.010051	0.0033674	0.0024792	0.056268	0.0076485	0.0037766	0.0021425	0.0054929	0.019148	0.002431	0.00051461	-0.00042943	0.010961	0.029363	0.038484	0.018461	0.0048415	0.01711	0.012011	0.0053247	0.0025708	0.064423	0.10554	0.023055	0.0026348	0.0010744	0.030731	0.0046231	0.0041242	0.015271	0.011321	0.0068905	0.0082051	0.023463
trimethylamine-N-oxide, betaine	0.017843	0.0050682	0.017033	0.0091094	0.0061786	0.017386	0.00743	0.023558	0.021565	0.008188	0.022918	0.013437	0.019389	0.023402	0.012149	0.018462	0.01353	0.035477	0.014624	0.014608	0.025748	0.0068662	0.030971	0.039223	0.019416	0.0126	0.010475	0.008761	0.015498	0.021182	0.0067494	0.0094644	0.013239	0.0038722	0.0046205	0.0089423	0.0040118	0.026318	0.02053	0.022318	0.014623	0.0045051	0.0064784	0.014048	0.017642	0.0034695	0.0023661	0.011263	0.034223	0.0041335	0.0050332	0.017056	0.0080156	0.0069349	0.0013217	0.003006	0.015196	0.018051	0.016186	0.024302	0.0082093	0.0051897	0.014156	0.0097831	0.0053467	0.023774	0.072404	0.010203	0.0085445	0.0021077	0.011698	0.01509	0.003984	0.01005	0.015274	0.015059	0.018595	0.021278
glucose_1	0.035496	0.010731	0.033742	0.019824	0.027356	0.04071	0.0255	0.063251	0.041195	0.016185	0.069721	0.044983	0.15756	0.047752	0.075341	0.043422	0.034726	0.053159	0.033525	0.029562	0.058545	0.042015	0.059511	0.065005	0.061352	0.055542	0.019442	0.023637	0.043874	0.050915	0.022355	0.025697	0.023265	0.0084596	0.020018	0.029388	0.0092166	0.069027	0.059618	0.050996	0.040355	0.014252	0.021684	0.03822	0.055762	0.017772	0.01693	0.060534	0.19318	0.012583	0.0074784	0.069935	0.020384	0.037109	0.0038043	0.010259	0.055602	0.063602	0.054671	0.078805	0.04843	0.042343	0.046725	0.027557	0.0088926	0.11163	0.30007	0.035232	0.024796	0.015139	0.031239	0.093537	0.016329	0.037685	0.097627	0.059525	0.063684	0.2052
glycine	0.025248	0.0089192	0.023368	0.010996	0.018253	0.019518	0.019449	0.10478	0.018537	0.016821	0.023305	0.026145	0.066165	0.040081	0.021828	0.029316	0.018629	0.027067	0.011073	0.020024	0.030821	0.02904	0.098654	0.077783	0.059936	0.038498	0.018686	0.014924	0.038731	0.035071	0.01889	0.027735	0.017832	0.013716	0.011978	0.025917	0.0098472	0.045351	0.018868	0.025734	0.019032	0.0077815	0.011351	0.017065	0.033891	0.0047217	0.010685	0.033064	0.060751	0.009553	0.0058127	0.034099	0.011649	0.0078873	0.0013934	0.0046539	0.013882	0.039522	0.023475	0.034546	0.013204	0.016423	0.020064	0.012136	0.0064063	0.033896	0.09528	0.015642	0.012734	0.0047612	0.018765	0.01451	0.015735	0.026361	0.041153	0.018471	0.039879	0.021186
glucose_2	0.085113	0.037051	0.079296	0.040705	0.088249	0.11021	0.062122	0.24153	0.081329	0.052532	0.12468	0.10921	0.20298	0.14162	0.11892	0.12018	0.1082	0.10337	0.094249	0.078937	0.16839	0.10189	0.15764	0.19425	0.18767	0.1338	0.06997	0.087979	0.16482	0.11614	0.060757	0.078449	0.067933	0.027456	0.046703	0.083948	0.028062	0.18754	0.11629	0.12199	0.10514	0.025292	0.06506	0.096658	0.14112	0.034863	0.028036	0.10515	0.23397	0.036146	0.026857	0.10391	0.0426	0.044889	0.0094667	0.0099468	0.073281	0.39026	0.076432	0.16997	0.21635	0.046728	0.079433	0.057336	0.020272	0.11271	0.54682	0.076887	0.070814	0.019588	0.069788	0.19198	0.033317	0.054225	0.14976	0.090528	0.16015	0.15858
mannitol_1	0.032509	0.013039	0.030439	0.013226	0.028435	0.03977	0.022949	0.084758	0.035041	0.017784	0.05041	0.042276	0.07951	0.053988	0.045052	0.043746	0.040843	0.04785	0.034052	0.030562	0.055802	0.040152	0.063827	0.080761	0.069501	0.053373	0.027847	0.031209	0.062422	0.040196	0.021742	0.032252	0.025011	0.0095903	0.015813	0.031842	0.010424	0.076364	0.046342	0.051092	0.035565	0.009701	0.018364	0.033877	0.053666	0.0096216	0.0086873	0.034468	0.086331	0.013119	0.01019	0.04313	0.019314	0.012675	0.0046279	0.0040732	0.024026	0.04942	0.024355	0.06073	0.11827	0.017005	0.031668	0.020929	0.0072015	0.044071	0.11698	0.025657	0.024616	0.0068475	0.028681	0.03497	0.017993	0.028374	0.050125	0.033082	0.061787	0.052132
mannitol_2	0.014257	0.0062382	0.012514	0.0070261	0.01727	0.01972	0.012836	0.043747	0.014185	0.010188	0.026349	0.022881	0.039119	0.026199	0.023655	0.019647	0.019334	0.020034	0.016902	0.016616	0.037164	0.022663	0.032752	0.040411	0.041924	0.027586	0.014605	0.016062	0.031278	0.021749	0.011803	0.01426	0.011545	0.0056213	0.0093791	0.017094	0.0044302	0.034496	0.024217	0.027011	0.019479	0.0065294	0.011209	0.019681	0.033415	0.0058834	0.0074835	0.017108	0.058974	0.0083317	0.0041865	0.022935	0.0091975	0.0063939	0.0018824	0.0011586	0.017434	0.019346	0.015061	0.031353	0.054074	0.0097614	0.015327	0.0091443	0.003618	0.024005	0.086538	0.012052	0.013114	0.0022114	0.012851	0.018033	0.0087609	0.010459	0.033755	0.014506	0.034112	0.045147
creatine	0.01891	0.0093874	0.021228	0.0088278	0.020174	0.022338	0.013179	0.049683	0.031437	0.010015	0.022666	0.016966	0.047796	0.038631	0.024108	0.034056	0.022799	0.030314	0.017346	0.017977	0.029848	0.017261	0.03913	0.057858	0.034021	0.029023	0.012162	0.019884	0.037825	0.022004	0.010766	0.018004	0.018824	0.0078623	0.01083	0.019677	0.0059459	0.042206	0.022463	0.033871	0.024582	0.006592	0.015643	0.017154	0.026045	0.0063606	0.010277	0.030142	0.035526	0.01419	0.0066969	0.01976	0.0097702	0.0073463	0.0025299	0.0023297	0.013986	0.03426	0.014546	0.034863	0.01962	0.016396	0.021386	0.0206	0.0056981	0.02834	0.070195	0.017282	0.014182	0.010194	0.017506	0.018689	0.015587	0.026889	0.03035	0.031736	0.048116	0.036917
hippurate, glycolate, serine	0.018133	0.0061917	0.034076	0.024393	0.028791	0.019386	0.0082744	0.052075	0.010187	0.011236	0.025418	0.044055	0.048188	0.049795	0.024477	0.017942	0.022972	0.03142	0.025435	0.032309	0.094452	0.026872	0.052306	0.055236	0.035559	0.030871	0.020814	0.010653	0.016287	0.046397	0.011497	0.013381	0.042795	0.010783	0.011073	0.017894	0.0083396	0.034136	0.018019	0.030344	0.032454	0.0043423	0.031565	0.026124	0.025456	0.0042769	0.0046256	0.02332	0.083528	0.011567	0.0050983	0.023898	0.0069645	0.0074912	0.0013547	0.0041553	0.012044	0.017536	0.012861	0.015526	0.013631	0.020474	0.013392	0.017635	0.0048413	0.032132	0.039107	0.0087788	0.028544	0.004045	0.0090675	0.015529	0.0065002	0.014246	0.021779	0.023129	0.012291	0.014763
2-hydroxyglutarate, histidine	0.019844	0.0064962	0.019218	0.0075839	0.011979	0.019491	0.015061	0.045892	0.023477	0.012921	0.03323	0.027435	0.05968	0.027548	0.027457	0.02312	0.020395	0.028696	0.018908	0.017095	0.044378	0.022994	0.046534	0.044462	0.054916	0.029058	0.015481	0.016597	0.037659	0.027097	0.0097176	0.017201	0.01377	0.0038489	0.0086875	0.018557	0.0075484	0.040966	0.024243	0.031805	0.017843	0.0046945	0.0087131	0.018372	0.036553	0.0051532	0.0056219	0.017123	0.057737	0.0052207	0.0051782	0.033775	0.011849	0.0072817	0.00093828	0.0021155	0.010907	0.028323	0.019083	0.03746	0.012117	0.0063174	0.015659	0.009764	0.0031492	0.027319	0.064661	0.017075	0.01318	0.0024856	0.014164	0.020713	0.006684	0.014336	0.028739	0.020868	0.045804	0.028892
creatinine_2	0.061593	0.019837	0.037999	0.023687	0.034337	0.052344	0.035506	0.13185	0.046931	0.029602	0.090115	0.059623	0.066322	0.11349	0.017357	0.066331	0.075768	0.059741	0.063056	0.046066	0.079684	0.012724	0.1005	0.11184	0.072349	0.01169	0.046269	0.040351	0.079196	0.05909	0.034285	0.046342	0.03283	0.01816	0.025047	0.037692	0.022501	0.10148	0.06964	0.075996	0.056188	0.010288	0.039405	0.062484	0.074667	0.011329	0.013785	0.0466	0.122	0.019648	0.018836	0.06826	0.024399	0.024871	0.0057954	0.010689	0.02823	0.049281	0.030595	0.074504	0.04425	0.022421	0.053458	0.031829	0.012383	0.05819	0.13273	0.056975	0.037722	0.0076397	0.043682	0.063351	0.01643	0.029576	0.027339	0.03407	0.064022	0.06841
trigonelline_1	0.0034574	0.0015128	0.0016859	0.0013842	0.0023676	0.0028638	0.0016972	0.0088844	0.00089652	0.00049492	0.0058484	0.0081608	0.012037	0.010228	0.0044525	0.0037865	0.003704	0.0070066	0.0014662	0.0018032	0.0038644	0.0038807	0.0055528	0.0064609	0.0046245	0.0098215	0.0013855	0.002134	0.010017	0.0055534	0.0005428	0.0018558	0.0011657	0.00050327	0.00056742	0.0030191	0.00038454	0.010902	0.0033679	0.0071641	0.0044275	0.00030027	0.0035595	0.0038601	0.010881	0.00015217	0.0050123	0.0028024	0.013266	0.00089895	0.0024461	0.0047473	0.00027285	0.001319	-0.00018863	0.007506	0.0014259	0.0035442	0.0022733	0.0018239	0.0023385	0.0017402	0.0023881	0.0029653	0.00075503	0.0033277	0.0094146	0.0025119	0.0030442	0.0021502	0.0021957	0.0061658	0.00029289	0.0011656	0.0092066	0.0020787	0.010232	0.0046426
beta-glucose	-0.00087718	-0.00023186	861E-01	0.0025411	0.00024355	-0.0010546	0.00041637	0.0010395	-0.00062952	-473E-01	-0.00018961	0.0043348	0.0047899	-0.0023256	0.00049517	-0.00041352	0.0018235	0.00080495	-0.0018552	0.00047737	0.0012399	-0.0014029	0.00029647	0.0023513	0.0040515	0.0042908	0.00044621	-0.00021564	0.0034995	0.0011908	-0.0012846	0.00016385	0.0039211	0.0016297	0.00058051	-265E-02	0.0011842	0.0045797	0.0035063	0.0030251	0.00080921	0.00031297	0.006203	0.0010552	0.0054254	-853E-01	0.020548	0.0063	0.0072898	-408E-01	0.0073496	0.0012985	0.0016038	0.0022418	0.00028575	0.044434	0.0068576	0.010984	0.0012066	-0.0029143	0.0021338	0.0053287	-0.00022423	0.00014315	0.0015149	0.00079201	0.0343	879E-01	0.0088828	0.0075264	0.00020578	0.0033935	-0.00033625	0.00074831	0.0026997	0.00072614	0.0061138	0.010137
alpha-glucose	-0.00012875	0.00041941	0.00040166	0.0010088	0.00039195	0.00029743	0.00081127	-0.00027412	-0.00030102	0.0076007	0.0015688	0.001778	0.0010403	0.0028188	0.00044924	0.00069178	0.00038841	364E-01	0.00029265	0.0013357	0.00027718	0.011544	-0.00029894	0.0011468	0.0022573	0.0021506	0.0012963	0.00024883	0.0026447	0.0011738	-0.00013245	0.00039376	0.00043989	0.0012451	0.00085358	0.00098731	0.00014308	0.0035683	0.0024726	0.0016776	0.00089317	0.00081023	0.0005431	0.001198	0.0029414	0.00052801	0.0047342	0.0018467	0.0048308	645E-02	0.0019068	0.00080476	0.0001363	0.0012268	0.00065118	0.018004	0.0052225	0.0054252	0.0012524	0.0015167	0.0020641	0.0015978	0.00046553	0.00069454	0.0016041	0.00099619	0.025379	0.00057476	0.0020416	0.0017802	-0.00014964	0.00057557	0.00013985	0.0014565	0.0038319	0.0010272	0.0039536	502E-01
urea	0.04847	0.10969	0.0635	0.17708	0.10963	0.015309	0.1711	0.67969	0.048403	0.10846	0.10483	0.014161	0.086643	0.18212	-0.0060257	0.21132	0.41796	0.10179	0.17693	0.079441	0.078608	-0.0024989	0.26231	0.33916	0.31806	-0.0070317	0.052173	0.096467	0.070331	0.22814	0.066208	0.20211	0.048158	0.024167	0.14173	0.12027	0.091148	0.01469	0.044053	0.043621	0.19474	0.027291	0.091349	0.042081	0.050048	0.12796	0.10403	0.29415	0.34903	0.070908	0.16121	0.06645	0.12852	0.031388	0.034512	0.08526	0.132	0.32056	0.085312	0.146	0.28377	0.096715	0.071067	0.15908	0.023308	0.067127	0.55076	0.062232	0.018893	0.025389	0.13456	0.10327	0.12256	0.32422	-0.0050196	0.058424	0.033545	-0.002622
tyrosine_1	0.001946	0.00047297	0.0024892	0.00047295	0.0022705	0.0037236	0.0012312	0.0035647	0.0034943	0.00036315	0.0031661	0.0031753	0.0067791	0.0031082	0.0032382	0.0019	0.0012478	0.0015653	0.0057243	0.00091709	0.0033878	0.0023382	0.0038871	0.0059425	0.0029906	0.001838	0.00083665	0.00077695	0.0016246	0.0014238	0.00073502	0.0018791	0.0013909	0.0010002	0.00075345	0.00075187	0.00019329	0.0048022	0.0019247	0.0028919	0.0011825	0.00028889	0.00036853	0.0018444	0.0029945	0.00035847	199E-01	0.0015481	0.002018	0.00092999	756E-01	0.0037366	0.00065826	811E-01	282E-01	0.001054	0.0010666	0.0030837	0.0020406	0.0025194	0.0018765	0.00094025	0.0017389	0.00038958	-0.0001091	0.0028871	0.0024217	0.00137	0.0011297	-0.00010084	0.00086479	0.00078561	0.00068584	0.00093186	0.0036827	0.0010969	0.0026102	0.0031116
tyrosine_2	0.0037959	0.00066663	0.010505	0.0024921	0.0022153	0.004488	0.0017934	0.008848	0.0088033	0.0031045	0.0080617	0.0070968	0.010573	0.0083046	0.0040574	0.010291	0.0029919	0.0076926	0.0054794	0.0057901	0.016958	0.002803	0.019671	0.021607	0.0047424	0.0015685	0.0053462	0.0022862	0.00086469	0.0043362	0.0019519	0.0026972	0.0031122	0.0020294	0.0012221	0.0023498	0.00098292	0.0036993	0.0023381	0.003918	0.0029467	0.00092183	0.00084419	0.0046723	0.0063942	0.00067767	0.0010227	0.0049818	0.0095019	0.0020847	0.00094444	0.0037072	0.0036393	0.00080395	0.00016691	0.0012642	0.0018072	0.0053129	0.0083912	0.003509	0.013101	0.00084616	0.0035795	0.003436	0.00030404	0.010512	0.0082063	0.0050329	0.0031967	0.00039886	0.0056427	0.005495	0.0012069	0.0018253	0.0037721	0.005019	0.0028581	0.0025443
imidazole_1	0.0072499	0.00021402	0.0031564	0.0013242	0.0014293	0.0067729	0.00043889	0.0034902	0.013406	0.0012473	0.012389	0.004648	0.0053524	0.002399	0.0044232	0.0040974	0.00077336	0.017103	0.0080444	0.0022163	0.0068017	0.0018678	0.0053548	0.0066974	0.0020187	0.0014057	0.0019693	0.00081598	0.0069054	0.0031794	0.00085844	0.0010695	0.0070015	0.00068168	0.00058519	0.00058439	0.00022823	0.011964	0.0064983	0.0092202	0.0025417	0.00053082	0.00034426	0.0078837	0.01013	849E-01	0.00050995	0.0020092	0.0025725	0.0012617	0.00034262	0.0058763	0.00096931	0.0019306	377E-01	0.00022878	0.00094036	0.00090755	0.001626	0.010427	0.0049361	0.00021185	0.0056588	0.002802	0.00011484	0.0016497	0.004969	0.0012896	0.001884	0.00012568	0.0013521	0.0017482	0.00036049	0.00095771	0.0019913	0.0081153	0.0089734	0.0033371
phenylalanine, N-phenlyacetylglycine	0.015545	0.0022567	0.014967	0.0071176	0.0083443	0.012399	0.0036119	0.02606	0.023105	0.0081734	0.028886	0.039399	0.082418	0.008225	0.022847	0.021813	0.0083491	0.033524	0.014527	0.018215	0.028146	0.023563	0.027031	0.046662	0.012887	0.022321	0.013631	0.0080254	0.0097738	0.018242	0.0059238	0.0074858	0.00679	0.0034821	0.0035266	0.0043344	0.0031211	0.012767	0.012969	0.013859	0.012195	0.0025065	0.0030668	0.021644	0.0218	0.0088739	0.0049696	0.014069	0.01651	0.0062154	0.0028752	0.016418	0.0068807	0.0033025	0.00066191	0.001191	0.01262	0.017736	0.014529	0.013944	0.097413	0.0016568	0.025078	0.012253	0.0016807	0.022192	0.02992	0.0065788	0.0097019	0.0011609	0.0084232	0.014005	0.0026943	0.0054457	0.021534	0.018372	0.013154	0.045341
hippurate_1	0.012084	0.0030189	0.028559	0.020787	0.022046	0.013759	0.0023854	0.026646	0.0040649	0.0069304	0.014235	0.02883	0.0217	0.035353	0.016231	0.0087668	0.013051	0.020599	0.013247	0.022633	0.080562	0.016747	0.037295	0.034064	0.019742	0.019999	0.014681	0.0051453	0.005103	0.034795	0.0037923	0.0051243	0.040183	0.0053468	0.0060172	0.010543	0.0057961	0.018662	0.011207	0.019659	0.02307	0.00081059	0.025157	0.019277	0.0090989	0.0018417	0.00090087	0.0085358	0.020644	0.0061826	0.0022987	0.0094599	0.0044	0.0043172	0.00084379	0.0028671	0.0073344	0.002959	0.0064267	0.0067257	0.0075648	0.016051	0.055358	0.010848	0.0020322	0.02665	0.0064306	0.0060658	0.019624	0.00039968	0.0032847	0.0035245	0.0016237	0.0048171	0.019046	0.018058	0.0030017	0.011633
hippurate_2	0.0056774	0.0012141	0.013136	0.0099301	0.01076	0.0066583	0.00080503	0.012321	0.0024525	0.0030517	0.0063373	0.014367	0.011487	0.016695	0.0082102	0.0038852	0.0057608	0.010435	0.005954	0.010693	0.037724	0.0089888	0.017831	0.01507	0.0087047	0.010285	0.0065248	0.0025017	0.0028236	0.016296	0.0015417	0.0023088	0.019327	0.0024364	0.0028216	0.0046726	0.0026477	0.0097102	0.0053791	0.0094373	0.010125	0.00030203	0.011769	0.0090811	0.0050723	0.00062681	0.00041287	0.0039728	0.0076349	0.0027986	0.00090695	0.0046056	0.0016811	0.0018444	0.00038323	0.0012724	0.0031943	0.00048775	0.0030041	0.0028462	0.0035546	0.0076524	0.0032113	0.0051171	0.00082569	0.012729	0.0027636	0.0029273	0.0088831	661E-01	0.0013737	0.0010702	0.00072929	0.0020117	0.0036297	0.0083817	0.0010271	0.0063613
hippurate_3	0.011485	0.0029969	0.027667	0.02371	0.022727	0.01246	0.0021304	0.036373	0.0037578	0.006899	0.013266	0.027656	0.017397	0.036358	0.015358	0.0080603	0.016161	0.020591	0.012657	0.022772	0.080676	0.015365	0.03743	0.03301	0.019521	0.018659	0.013738	0.0052098	0.0046432	0.040782	0.0039077	0.0046573	0.040369	0.0058567	0.0064381	0.0104	0.005811	0.017664	0.010394	0.019051	0.023317	0.00086669	0.026666	0.018622	0.0086465	0.0015004	0.0021791	0.0092034	0.019867	0.0064359	0.0021909	0.0083629	0.0038363	0.004193	0.00099496	0.002818	0.0071494	0.0017507	0.0058347	0.0053433	0.0058484	0.017649	0.0054213	0.011396	0.0022235	0.026045	0.0069699	0.0058119	0.018898	0.00060743	0.0027559	0.0029947	0.0016291	0.0046495	0.0040013	0.018287	0.00086939	0.0026264
trigonelline_2	0.0011582	0.00019077	0.00097223	0.00044163	0.00057304	0.0015484	510E-01	0.0012254	0.0010461	0.00064874	0.0024112	0.0020427	0.0049355	0.0082303	0.0029713	0.006113	0.00079675	0.0022022	0.0012107	0.0040881	0.0092354	0.0020972	0.0014693	0.0021597	0.0006937	0.0050211	0.0035944	0.0011195	0.0019121	-395E-01	0.00053	0.00061792	0.0014302	0.00028516	-419E-01	0.00030522	0.00049614	0.0029283	0.0018499	0.001472	911E-01	-395E-01	0.00051905	0.001222	0.002466	0.00012021	-0.00012389	0.00041606	0.0010552	619E-01	0.00040716	0.0018682	0.00052751	0.00052691	367E-01	0.00072712	0.0003125	0.00043059	0.0060868	0.0023834	0.00095766	0.00036393	0.0016655	590E-01	0.00018543	0.00054242	0.00019084	0.001607	0.00066972	-966E-01	0.0046791	0.0017367	-276E-01	179E-01	0.0035194	0.00073694	0.00094287	0.0018866
imidazole_2	0.0020737	0.00025743	0.0072747	0.00025641	0.00092014	0.0027115	969E-01	0.00065786	0.0091911	0.00063131	0.0068032	0.002477	0.0049661	0.0031713	0.0031914	0.0016232	0.0010048	0.010281	0.0015274	0.0011934	0.0030136	0.0021624	0.0027842	0.001769	0.00021206	0.0063492	0.0010498	0.00096311	0.0084659	-0.00063277	0.00046612	0.00023149	0.0071772	0.00012532	-0.00017931	0.00031317	0.00054825	0.0034908	0.0041541	0.0021451	0.00031888	-606E-02	0.00096152	0.004197	0.0086812	571E-01	424E-01	0.00052115	0.00085438	810E-01	660E-01	0.0017007	0.0011155	0.0014309	597E-01	-0.00077233	0.00041208	0.00024168	0.00091799	0.0089802	0.0010852	0.00049621	0.0045266	0.00044054	0.00018343	0.0072798	0.0015344	0.0071341	0.0030125	-0.00015494	0.0018683	0.0023517	317E-02	-269E-01	0.0019562	0.0047468	0.00051948	0.0025873
formate	0.0020395	0.00035868	0.0023221	0.00037367	0.0012019	0.0011812	0.0002491	0.0029085	0.0021754	0.0005092	0.0018015	0.0020387	0.025217	0.0023448	0.002282	0.0014562	0.0010929	0.0048931	0.0011385	0.0008039	0.0030537	0.00078209	0.0014568	0.0023208	0.001276	0.0016785	0.00078611	0.0010782	0.0019355	0.00069499	0.0010089	0.000659	0.0014072	0.00057412	0.00054153	0.00076967	0.00042718	0.0023166	0.0010389	0.0010665	0.00041786	0.00029488	0.0011468	0.00082626	0.0029647	0.00011537	0.00026419	0.00088561	0.0015131	0.00059751	0.00016796	0.0018975	0.00011372	0.00035977	200E-01	-0.00028635	0.00053795	0.00056588	0.00041047	0.0019278	0.00084888	0.00066052	0.0011658	0.00035589	0.00026603	0.00070661	0.00096592	0.0013463	0.00077147	0.00024226	0.0013168	0.0010684	0.00029477	0.00069663	0.00032237	0.0010093	0.00075271	0.0058529
hippurate_4	0.0064169	0.00028328	0.0066727	0.0016881	0.0012287	0.0044174	-238E-01	0.0013827	0.0010462	0.0010394	0.0087305	0.0085979	0.0094232	0.0070521	0.014345	0.0020281	0.0012888	0.0052802	0.0032506	0.0042982	0.01636	0.011331	0.0072915	0.0047394	0.0014867	0.016506	0.0026443	0.0011236	0.0028486	0.0010621	0.00038335	0.00044347	0.011124	939E-01	-299E-01	0.00074598	0.00082863	0.0079093	0.0038029	0.0091597	0.0015403	-532E-01	0.0006268	0.0044692	0.0022821	408E-01	-741E-01	0.0004193	0.0015457	0.00011917	0.00014996	0.003346	0.00048121	0.0011505	584E-01	-0.00023247	0.0010793	-0.0004138	0.001221	0.003419	0.00063258	0.0012202	0.0018621	0.00017493	224E-01	0.0053555	-0.0010755	0.0026666	0.004747	-0.00011831	0.0012625	0.00066377	-647E-01	668E-01	0.010386	0.0049068	0.0063241	0.0073343
trigonelline_3	0.00057437	304E-01	0.00086384	0.00044919	0.0015995	0.001457	-0.00033441	-0.00034211	0.00018725	0.0016275	0.0022709	314E-01	0.0019759	0.0012874	0.0017194	0.00048859	0.0014027	-0.00024801	0.00095508	-0.00036741	0.0011286	0.00061637	-0.0011491	0.0011754	-0.0004831	0.006013	0.00031648	0.00059694	0.0020227	-0.0015087	0.0010261	0.00013136	0.0013784	0.00036634	-0.00015327	-0.0005507	0.00042564	0.0023812	0.00056115	0.00047933	0.00068467	367E-01	0.0026129	-0.00024135	-0.00093841	467E-01	975E-02	0.00065264	-0.0015521	0.00037292	0.000104	0.00076128	-0.00027981	-0.00024654	-628E-03	-0.0022092	938E-01	-0.0011368	-0.00015226	0.0013357	0.0021541	0.00062907	0.00057798	-0.00039355	0.00049181	-0.0017135	-0.001547	0.0020806	0.00081207	772E-02	0.00051427	0.0005855	683E-01	-0.00058035	0.0018106	-0.00033384	-0.00032596	0.00028554
NMR_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name
butyrate, ethylmalonate, 3-methly-2-oxovalerate
leucine, isoleucine
valine, isoleucine
3-hydroxyisobutyrate
3-methly-2-oxovalerate
fucose, 3-amino isobutyrate, 3-hydroxybutyrate
3-hydroxyisovalerate
threonine
2-hydroxyisobutyrate
alanine
lysine_1
glutarate_1
lysine_2
pyroglutarate, 2-hydroxyglutarate
glutamine_1
glutarate_2
pyruvate
glutamine_2
citrate_1
citrate_2
dimethylamine
asparagine
lysine_3
creatinine_1
ethanolamine
choline
histidine, phosphocholine, glycerophosphocholine
trimethylamine-N-oxide, betaine
glucose_1
glycine
glucose_2
mannitol_1
mannitol_2
creatine
hippurate, glycolate, serine
2-hydroxyglutarate, histidine
creatinine_2
trigonelline_1
beta-glucose
alpha-glucose
urea
tyrosine_1
tyrosine_2
imidazole_1
phenylalanine, N-phenlyacetylglycine
hippurate_1
hippurate_2
hippurate_3
trigonelline_2
imidazole_2
formate
hippurate_4
trigonelline_3
METABOLITES_END
#END