#METABOLOMICS WORKBENCH Metadata sarcoidosis DATATRACK_ID:210 STUDY_ID:ST000137 ANALYSIS_ID:AN000219 VERSION 1 CREATED_ON 08-08-2023 #PROJECT PR:PROJECT_TITLE Metabolomics in Sarcoidosis PR:INSTITUTE Wayne State University PR:DEPARTMENT Internal Medicine PR:LABORATORY Samavati Lab PR:LAST_NAME Samavati PR:FIRST_NAME Lobelia PR:EMAIL lsamavat@med.wayne.edu PR:DOI http://dx.doi.org/10.21228/M8T59G #STUDY ST:STUDY_TITLE Metabolomics in sarcoidosis ST:STUDY_TYPE observation ST:STUDY_SUMMARY Metabolites in sarcoidosis patients ST:INSTITUTE Wayne State University ST:DEPARTMENT Internal Medicine ST:LAST_NAME Geamanu ST:FIRST_NAME Andreea ST:EMAIL ageamanu@med.wayne.edu ST:SUBMIT_DATE 2015-02-11 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 SU:SPECIES_GROUP Human #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - C28 Sample Group:Control SUBJECT_SAMPLE_FACTORS - C30 Sample Group:Control SUBJECT_SAMPLE_FACTORS - C31 Sample Group:Control SUBJECT_SAMPLE_FACTORS - C33 Sample Group:Control SUBJECT_SAMPLE_FACTORS - C34 Sample Group:Control SUBJECT_SAMPLE_FACTORS - C35 Sample Group:Control SUBJECT_SAMPLE_FACTORS - C36 Sample Group:Control SUBJECT_SAMPLE_FACTORS - C37 Sample Group:Control SUBJECT_SAMPLE_FACTORS - C46 Sample Group:Control SUBJECT_SAMPLE_FACTORS - C48 Sample Group:Control SUBJECT_SAMPLE_FACTORS - C49 Sample Group:Control SUBJECT_SAMPLE_FACTORS - C51 Sample Group:Control SUBJECT_SAMPLE_FACTORS - C54 Sample Group:Control SUBJECT_SAMPLE_FACTORS - C55 Sample Group:Control SUBJECT_SAMPLE_FACTORS - C57 Sample Group:Control SUBJECT_SAMPLE_FACTORS - P112 Sample Group:Patient SUBJECT_SAMPLE_FACTORS - P128 Sample Group:Patient SUBJECT_SAMPLE_FACTORS - P138 Sample Group:Patient SUBJECT_SAMPLE_FACTORS - P197 Sample Group:Patient SUBJECT_SAMPLE_FACTORS - P217 Sample Group:Patient SUBJECT_SAMPLE_FACTORS - P218 Sample Group:Patient SUBJECT_SAMPLE_FACTORS - P230 Sample Group:Patient SUBJECT_SAMPLE_FACTORS - P231 Sample Group:Patient SUBJECT_SAMPLE_FACTORS - P232 Sample Group:Patient SUBJECT_SAMPLE_FACTORS - P233 Sample Group:Patient SUBJECT_SAMPLE_FACTORS - P239 Sample Group:Patient SUBJECT_SAMPLE_FACTORS - P246 Sample Group:Patient SUBJECT_SAMPLE_FACTORS - P247 Sample Group:Patient SUBJECT_SAMPLE_FACTORS - P248 Sample Group:Patient SUBJECT_SAMPLE_FACTORS - P250 Sample Group:Patient #COLLECTION CO:SAMPLE_TYPE Serum #TREATMENT TR:TREATMENT_SUMMARY None #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Serum samples were analyzed following filtration through a 3-kD nominal cut-off SP:SAMPLEPREP_SUMMARY membrane (Amicon Ultra 0.5 mL centrifugal filters, Millipore Corp, Billerica, SP:SAMPLEPREP_SUMMARY MA) to remove proteins, lipids, lipoproteins, and protein-bound forms of certain SP:SAMPLEPREP_SUMMARY molecules. Each serum sample was transferred to a prewashed filter and SP:SAMPLEPREP_SUMMARY centrifuged at 13,800 g for 60 minutes as previously described (Gregory, Park et SP:SAMPLEPREP_SUMMARY al. 2013). The filters were further washed with deuterium oxide (D2O) and the SP:SAMPLEPREP_SUMMARY filtrate was mixed with the filtered serum in a 1:1 ratio. A reference buffer SP:SAMPLEPREP_SUMMARY solution containing 5 mmol/L disodium-2,2-dimethyl 2-silapentane-5-sulphonate SP:SAMPLEPREP_SUMMARY (DSS) and 10 mmol/L imidazole in D2O was added to the samples in a 1:9 ratio. SP:SAMPLEPREP_SUMMARY The D2O provided a field-frequency lock, whereas DSS was used as the chemical SP:SAMPLEPREP_SUMMARY shift reference and imidazole as pH indicator for the NMR spectra. A total of SP:SAMPLEPREP_SUMMARY 600 µL mixture was transferred to a 5 mm NMR tube (Sigma Aldrich, St. Louis, SP:SAMPLEPREP_SUMMARY MO). #CHROMATOGRAPHY #ANALYSIS AN:ANALYSIS_TYPE NMR #NMR NM:INSTRUMENT_NAME Agilent NM:INSTRUMENT_TYPE FT-NMR NM:NMR_EXPERIMENT_TYPE NOESY NM:SPECTROMETER_FREQUENCY 600 MHz #NMR_METABOLITE_DATA NMR_METABOLITE_DATA:UNITS uM NMR_METABOLITE_DATA_START Samples C28 C30 C31 C33 C34 C35 C36 C37 C46 C48 C49 C51 C54 C55 C57 P112 P128 P138 P197 P217 P218 P230 P231 P232 P233 P239 P246 P247 P248 P250 Factors Sample Group:Control Sample Group:Control Sample Group:Control Sample Group:Control Sample Group:Control Sample Group:Control Sample Group:Control Sample Group:Control Sample Group:Control Sample Group:Control Sample Group:Control Sample Group:Control Sample Group:Control Sample Group:Control Sample Group:Control Sample Group:Patient Sample Group:Patient Sample Group:Patient Sample Group:Patient Sample Group:Patient Sample Group:Patient Sample Group:Patient Sample Group:Patient Sample Group:Patient Sample Group:Patient Sample Group:Patient Sample Group:Patient Sample Group:Patient Sample Group:Patient Sample Group:Patient 2-Phosphoglycerate 249.2000 247.2000 281.9000 179.5000 155.6000 37.5000 256.3000 269.4000 184.8000 178.5000 185.8000 209.5000 220.1000 190.0000 125.2000 205.0000 104.1000 105.0000 219.6000 116.6000 146.5000 7.5000 92.3000 55.8000 140.7000 169.9000 135.3000 Acetate 19.9000 28.7000 37.2000 25.3000 28.0000 45.9000 20.9000 21.5000 28.3000 37.0000 23.9000 25.9000 25.5000 33.1000 28.7000 30.7000 23.2000 21.8000 24.8000 31.1000 25.8000 22.5000 35.7000 24.8000 21.9000 31.9000 49.5000 23.1000 33.0000 34.4000 Acetoacetate 17.5000 14.2000 18.6000 12.4000 22.3000 20.7000 12.4000 21.0000 14.5000 17.9000 12.2000 24.7000 12.5000 19.8000 14.9000 20.7000 18.2000 25.7000 13.1000 20.6000 35.1000 13.3000 19.1000 24.8000 22.2000 17.8000 54.8000 21.4000 45.5000 18.5000 Alanine 211.2000 150.1000 118.3000 171.3000 79.5000 137.6000 132.6000 193.0000 183.6000 147.1000 205.8000 253.9000 158.4000 155.3000 286.2000 191.9000 120.9000 144.6000 192.5000 119.0000 171.4000 124.7000 162.1000 130.4000 171.6000 160.8000 163.3000 179.7000 123.1000 188.8000 Aminobutyrate 39.7000 37.2000 38.3000 37.6000 31.1000 39.9000 40.2000 43.9000 44.9000 42.3000 43.1000 36.3000 32.6000 40.4000 33.1000 28.0000 28.2000 44.8000 26.1000 55.3000 23.7000 35.7000 19.5000 21.4000 21.8000 22.8000 21.7000 33.9000 34.9000 39.9000 Arginine 28.0000 31.3000 30.2000 13.4000 13.0000 23.0000 17.2000 25.9000 31.8000 27.9000 29.0000 22.2000 17.6000 22.6000 28.9000 32.8000 27.8000 24.8000 23.8000 21.3000 32.7000 29.8000 25.1000 26.4000 16.7000 24.5000 16.5000 23.2000 25.1000 31.4000 Betaine 23.9000 21.7000 27.6000 17.1000 11.3000 16.1000 8.3000 9.3000 38.5000 21.4000 27.5000 27.8000 9.5000 14.0000 21.0000 50.3000 18.4000 14.9000 15.9000 11.6000 26.6000 10.2000 26.6000 16.7000 15.6000 26.4000 23.8000 15.9000 30.8000 15.5000 Carnitine 33.7000 39.5000 38.5000 31.6000 34.8000 39.0000 29.7000 30.6000 35.0000 33.9000 42.4000 34.4000 37.9000 35.7000 39.9000 45.1000 58.5000 39.3000 29.8000 86.2000 43.5000 33.8000 70.9000 35.4000 36.3000 27.6000 46.8000 53.1000 46.3000 54.4000 Choline 5.3000 8.8000 10.5000 10.4000 9.1000 8.1000 7.5000 6.6000 9.9000 6.8000 6.4000 4.6000 9.0000 7.9000 5.3000 5.8000 5.3000 6.3000 5.3000 11.8000 9.4000 8.1000 7.7000 4.2000 3.4000 4.6000 8.7000 9.2000 6.3000 5.9000 Citrate 44.2000 27.5000 46.7000 43.1000 34.0000 47.4000 36.4000 50.9000 47.5000 39.7000 44.0000 40.8000 41.6000 45.6000 54.8000 47.9000 33.4000 60.2000 36.8000 39.7000 56.3000 45.3000 73.0000 45.8000 30.7000 24.2000 48.0000 47.5000 56.4000 63.7000 Creatinine 34.6000 52.6000 53.1000 36.5000 39.0000 41.3000 30.3000 40.4000 47.4000 23.7000 44.9000 35.9000 36.7000 33.4000 41.7000 40.8000 36.7000 37.7000 102.3000 50.0000 35.3000 38.6000 56.4000 36.8000 38.9000 31.7000 31.3000 31.1000 28.7000 29.0000 Cystine 41.8000 38.2000 37.9000 37.4000 39.2000 37.0000 36.1000 54.9000 32.8000 36.3000 39.7000 47.8000 30.3000 47.1000 49.4000 104.2000 47.5000 57.3000 67.5000 60.4000 68.4000 105.1000 47.2000 105.9000 52.0000 47.5000 51.5000 63.8000 63.7000 79.2000 Glucose 1293.8000 1313.5000 1364.7000 1364.0000 2281.6000 1857.6000 704.0000 1488.3000 1391.2000 1594.2000 1349.0000 1940.2000 1428.9000 1140.4000 1614.7000 1937.4000 1594.4000 1420.8000 1415.7000 5887.3000 2271.6000 813.0000 2714.2000 1415.7000 865.6000 977.0000 1261.3000 1343.9000 932.2000 1426.1000 Glutamate 27.9000 36.5000 39.4000 28.0000 37.6000 34.1000 24.1000 41.7000 39.1000 36.6000 35.7000 33.2000 31.0000 32.1000 33.0000 25.1000 40.0000 54.8000 33.3000 30.5000 25.9000 39.3000 23.2000 28.8000 26.7000 24.2000 44.3000 23.3000 39.4000 40.0000 Glutamine 25.0000 27.0000 33.1000 28.3000 29.9000 25.9000 19.0000 21.7000 32.3000 30.3000 31.0000 30.8000 28.0000 30.4000 31.0000 18.4000 20.5000 19.2000 23.6000 32.5000 21.4000 31.2000 24.1000 19.3000 16.4000 19.9000 25.9000 35.7000 27.3000 23.7000 Glycerate 114.1000 131.7000 136.0000 121.4000 119.2000 79.6000 58.1000 116.0000 132.7000 127.7000 113.1000 129.2000 128.6000 131.2000 115.9000 92.2000 111.1000 59.4000 76.4000 48.0000 73.3000 97.0000 65.9000 59.0000 60.3000 60.8000 108.2000 98.7000 70.0000 93.0000 Homocysteine 26.6000 28.2000 19.7000 18.8000 17.9000 22.8000 15.6000 27.6000 25.2000 19.5000 20.7000 27.1000 21.9000 23.0000 23.9000 52.0000 39.9000 42.3000 50.5000 90.6000 35.9000 66.5000 45.9000 47.0000 41.5000 24.3000 25.3000 29.3000 45.6000 42.5000 Homoserine 62.4000 68.4000 74.3000 48.6000 62.8000 48.4000 30.0000 46.0000 61.9000 33.7000 107.1000 61.3000 43.0000 55.6000 63.0000 86.8000 62.9000 68.9000 73.5000 96.1000 28.0000 66.6000 28.5000 73.5000 48.9000 66.3000 26.2000 48.3000 35.5000 64.0000 Hydroxybutyrate2 17.6000 18.4000 30.3000 17.9000 30.9000 19.4000 15.3000 13.0000 13.3000 9.1000 10.0000 15.4000 21.1000 19.8000 20.6000 21.5000 9.9000 17.7000 13.6000 13.8000 13.4000 18.0000 13.5000 14.5000 19.5000 15.1000 10.5000 15.8000 15.3000 16.7000 Hydroxybutyrate3 16.9000 11.7000 29.5000 16.9000 24.7000 25.4000 15.3000 32.3000 11.0000 28.1000 13.5000 23.0000 26.4000 37.2000 14.7000 74.9000 53.3000 41.1000 16.1000 29.6000 47.8000 31.8000 37.5000 22.5000 22.1000 15.3000 48.4000 43.1000 64.3000 39.3000 Isoleucine 21.9000 29.2000 33.9000 21.5000 32.4000 25.4000 21.6000 20.9000 34.1000 27.1000 42.9000 32.0000 25.7000 27.4000 25.3000 27.5000 19.3000 26.2000 29.1000 18.1000 24.5000 26.8000 19.2000 20.7000 23.7000 28.1000 28.2000 22.8000 26.2000 23.9000 Lactate 569.9000 1192.2000 1048.4000 669.2000 544.0000 690.4000 785.6000 1669.7000 1414.2000 720.7000 923.9000 1331.0000 925.6000 1009.7000 929.4000 981.3000 1575.6000 1021.5000 969.7000 470.5000 624.6000 764.9000 926.2000 981.2000 1097.5000 1215.3000 1096.3000 918.6000 584.1000 1252.6000 Lysine 21.3000 22.5000 24.0000 30.2000 28.4000 21.4000 24.1000 34.8000 27.9000 19.9000 30.2000 24.4000 37.0000 31.6000 26.0000 29.8000 24.1000 12.7000 38.5000 25.2000 10.3000 17.3000 9.8000 9.8000 13.8000 35.3000 10.8000 28.4000 29.5000 N-Methylhydantoin 49.8000 58.5000 52.2000 55.1000 39.8000 47.3000 44.4000 58.4000 71.4000 41.3000 57.1000 56.3000 50.1000 57.8000 56.4000 62.2000 72.6000 65.7000 51.2000 46.2000 32.4000 50.7000 41.3000 43.2000 60.1000 46.3000 57.5000 40.8000 47.4000 64.2000 Ornithine 14.8000 10.9000 19.1000 5.3000 19.1000 10.9000 17.2000 19.2000 19.9000 16.9000 16.2000 11.0000 16.9000 16.9000 17.4000 14.9000 18.1000 21.9000 22.9000 24.5000 20.5000 12.9000 9.1000 14.6000 20.5000 21.4000 16.6000 18.6000 10.9000 12.7000 Proline 73.3000 87.7000 108.0000 26.8000 93.8000 90.4000 69.9000 95.2000 97.6000 72.7000 96.4000 102.4000 63.1000 82.3000 98.6000 112.9000 118.2000 103.9000 85.7000 125.8000 117.1000 119.1000 142.5000 83.2000 50.2000 64.0000 128.6000 79.1000 86.8000 93.7000 Propylene.glycol 15.5000 25.5000 26.0000 22.7000 28.5000 16.6000 43.1000 31.8000 43.3000 13.9000 54.5000 14.8000 21.0000 14.1000 35.4000 24.2000 17.2000 24.9000 21.1000 23.6000 21.1000 23.0000 22.1000 22.3000 8.2000 34.2000 23.0000 13.5000 27.2000 20.4000 Pyruvate 43.0000 33.4000 34.3000 33.3000 42.0000 50.4000 29.7000 118.8000 17.2000 38.8000 55.2000 106.8000 30.2000 61.2000 79.9000 75.7000 143.7000 98.0000 62.9000 100.2000 51.1000 64.0000 69.5000 52.1000 108.9000 47.2000 79.7000 51.7000 46.5000 104.3000 Succinate 9.5000 17.0000 15.3000 9.9000 11.0000 9.4000 5.9000 9.9000 18.0000 8.0000 9.6000 7.6000 7.0000 8.5000 10.9000 7.4000 4.3000 8.3000 9.4000 9.8000 9.9000 7.8000 6.0000 10.3000 7.5000 7.4000 5.1000 4.6000 6.2000 3.4000 Taurine 91.1000 141.3000 65.7000 139.3000 102.9000 106.6000 79.0000 74.9000 152.6000 109.0000 150.4000 92.1000 91.8000 96.2000 110.4000 138.9000 94.2000 74.5000 51.4000 150.1000 91.4000 85.0000 316.6000 56.9000 72.1000 153.0000 64.0000 56.0000 93.2000 128.3000 Threonine 30.1000 28.3000 31.2000 12.9000 28.3000 27.4000 13.7000 31.9000 24.9000 9.9000 34.2000 24.9000 31.1000 18.2000 40.1000 30.7000 34.2000 33.4000 41.2000 13.0000 33.1000 33.9000 31.0000 23.5000 28.9000 24.8000 23.9000 23.0000 26.7000 TMAO 29.2000 27.5000 25.4000 25.9000 23.2000 27.0000 10.3000 12.8000 15.1000 19.5000 22.2000 27.6000 20.9000 16.9000 27.8000 34.8000 33.3000 20.9000 25.0000 69.5000 29.4000 31.6000 53.2000 29.4000 40.7000 28.7000 22.8000 28.9000 29.8000 39.2000 Valine 23.8000 78.7000 92.1000 63.2000 71.1000 49.9000 55.6000 50.1000 103.6000 29.0000 95.0000 70.9000 32.7000 54.4000 40.5000 99.2000 30.7000 60.9000 62.6000 63.5000 75.8000 89.2000 77.3000 66.9000 96.3000 86.4000 62.9000 37.5000 51.1000 41.3000 NMR_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name pubchem_id inchi_key kegg_id other_id other_id_type ri ri_type moverz_quant 2-Phosphoglycerate 59 C00631 WSU_Samavati_Lab_ID Acetate 176 C00033 WSU_Samavati_Lab_ID Acetoacetate 96 C00164 WSU_Samavati_Lab_ID Alanine 5950 C00041 WSU_Samavati_Lab_ID Aminobutyrate C02356 WSU_Samavati_Lab_ID Arginine 6322 C00062 WSU_Samavati_Lab_ID Betaine 247 C00719 WSU_Samavati_Lab_ID Carnitine 288 C00318 WSU_Samavati_Lab_ID Choline 305 C00114 WSU_Samavati_Lab_ID Citrate 311 C00158 WSU_Samavati_Lab_ID Creatinine 588 C00791 WSU_Samavati_Lab_ID Cystine 595 C00491 WSU_Samavati_Lab_ID Glucose 5793 C00031 WSU_Samavati_Lab_ID Glutamate C00025 WSU_Samavati_Lab_ID Glutamine 5961 C00064 WSU_Samavati_Lab_ID Glycerate 439194 C00258 WSU_Samavati_Lab_ID Homocysteine 778 C00155 WSU_Samavati_Lab_ID Homoserine 12647 C00263 WSU_Samavati_Lab_ID Hydroxybutyrate2 C05984 WSU_Samavati_Lab_ID Hydroxybutyrate3 C01089 WSU_Samavati_Lab_ID Isoleucine 6306 C00407 WSU_Samavati_Lab_ID Lactate 107689 C00186 WSU_Samavati_Lab_ID Lysine 5962 C00047 WSU_Samavati_Lab_ID N-Methylhydantoin 69217 C02565 WSU_Samavati_Lab_ID Ornithine 6262 C00077 WSU_Samavati_Lab_ID Proline 145742 C00148 WSU_Samavati_Lab_ID Propylene.glycol C00583 WSU_Samavati_Lab_ID Pyruvate 1060 C00022 WSU_Samavati_Lab_ID Succinate 1110 C00042 WSU_Samavati_Lab_ID Taurine 1123 C00245 WSU_Samavati_Lab_ID Threonine 6288 C00188 WSU_Samavati_Lab_ID TMAO 1145 C01104 WSU_Samavati_Lab_ID Valine 6287 C00183 WSU_Samavati_Lab_ID METABOLITES_END #END