#METABOLOMICS WORKBENCH davidch_20231107_065353 DATATRACK_ID:4445 STUDY_ID:ST002993 ANALYSIS_ID:AN004914 PROJECT_ID:PR001863 VERSION 1 CREATED_ON November 28, 2023, 5:50 pm #PROJECT PR:PROJECT_TITLE Identifying subgroups of childhood obesity by using multiplatform metabotyping PR:PROJECT_SUMMARY Obesity results from an interplay between genetic predisposition and PR:PROJECT_SUMMARY environmental factors such as diet, physical activity, culture, and PR:PROJECT_SUMMARY socioeconomic status. Personalized treatments for obesity would be optimal, thus PR:PROJECT_SUMMARY necessitating the identification of individual characteristics to improve the PR:PROJECT_SUMMARY effectiveness of therapies. For example, genetic impairment of the PR:PROJECT_SUMMARY leptin-melanocortin pathway can result in rare cases of severe early-onset PR:PROJECT_SUMMARY obesity. Metabolomics has the potential to distinguish between a healthy and PR:PROJECT_SUMMARY obese status; however, differentiating subsets of individuals within the obesity PR:PROJECT_SUMMARY spectrum remains challenging. Factor analysis can integrate patient features PR:PROJECT_SUMMARY from diverse sources, allowing an accurate subclassification of individuals. PR:PROJECT_SUMMARY This study presents a workflow to identify metabotypes, particularly when PR:PROJECT_SUMMARY routine clinical studies fail in patient categorization. 110 children with PR:PROJECT_SUMMARY obesity (BMI > +2 SDS) genotyped for nine genes involved in the PR:PROJECT_SUMMARY leptin-melanocortin pathway (CPE, MC3R, MC4R, MRAP2, NCOA1, PCSK1, POMC, SH2B1, PR:PROJECT_SUMMARY and SIM1) and two glutamate receptor genes (GRM7 and GRIK1) were studied; 55 PR:PROJECT_SUMMARY harboring heterozygous rare sequence variants and 55 with no variants. PR:PROJECT_SUMMARY Anthropometric and routine clinical laboratory data were collected, and serum PR:PROJECT_SUMMARY samples processed for untargeted metabolomic analysis using GC-q-MS and PR:PROJECT_SUMMARY CE-TOF-MS and reversed-phase U(H)PLC-QTOF-MS/MS in positive and negative PR:PROJECT_SUMMARY ionization modes. Following signal processing and multialignment, multivariate PR:PROJECT_SUMMARY and univariate statistical analyses were applied to evaluate the genetic trait PR:PROJECT_SUMMARY association with metabolomics data and clinical and routine laboratory features. PR:PROJECT_SUMMARY Neither the presence of a heterozygous rare sequence variant nor PR:PROJECT_SUMMARY clinical/routine laboratory features determined subgroups in the metabolomics PR:PROJECT_SUMMARY data. To identify metabolomic subtypes, we applied Factor Analysis, by PR:PROJECT_SUMMARY constructing a composite matrix from the five analytical platforms. Six factors PR:PROJECT_SUMMARY were discovered and three different metabotypes. Subtle but neat differences in PR:PROJECT_SUMMARY the circulating lipids, as well as in insulin sensitivity could be established, PR:PROJECT_SUMMARY which opens the possibility to personalize the treatment according to the PR:PROJECT_SUMMARY patients categorization into such obesity subtypes. Metabotyping in clinical PR:PROJECT_SUMMARY contexts poses challenges due to the influence of various uncontrolled variables PR:PROJECT_SUMMARY on metabolic phenotypes. However, this strategy reveals the potential to PR:PROJECT_SUMMARY identify subsets of patients with similar clinical diagnoses but different PR:PROJECT_SUMMARY metabolic conditions. This approach underscores the broader applicability of PR:PROJECT_SUMMARY Factor Analysis in metabotyping across diverse clinical scenarios. PR:INSTITUTE CEU San Pablo University PR:LABORATORY CEMBIO PR:LAST_NAME Chamoso-Sánchez PR:FIRST_NAME David PR:ADDRESS Urb. Montepríncipe. 28925 Alcorcón, Madrid (España) PR:EMAIL david.chamososanchez@usp.ceu.es PR:PHONE (+34)913724769 #STUDY ST:STUDY_TITLE Identifying subgroups of childhood obesity by using multiplatform metabotyping ST:STUDY_SUMMARY Obesity results from an interplay between genetic predisposition and ST:STUDY_SUMMARY environmental factors such as diet, physical activity, culture, and ST:STUDY_SUMMARY socioeconomic status. Personalized treatments for obesity would be optimal, thus ST:STUDY_SUMMARY necessitating the identification of individual characteristics to improve the ST:STUDY_SUMMARY effectiveness of therapies. For example, genetic impairment of the ST:STUDY_SUMMARY leptin-melanocortin pathway can result in rare cases of severe early-onset ST:STUDY_SUMMARY obesity. Metabolomics has the potential to distinguish between a healthy and ST:STUDY_SUMMARY obese status; however, differentiating subsets of individuals within the obesity ST:STUDY_SUMMARY spectrum remains challenging. Factor analysis can integrate patient features ST:STUDY_SUMMARY from diverse sources, allowing an accurate subclassification of individuals. ST:STUDY_SUMMARY This study presents a workflow to identify metabotypes, particularly when ST:STUDY_SUMMARY routine clinical studies fail in patient categorization. 110 children with ST:STUDY_SUMMARY obesity (BMI > +2 SDS) genotyped for nine genes involved in the ST:STUDY_SUMMARY leptin-melanocortin pathway (CPE, MC3R, MC4R, MRAP2, NCOA1, PCSK1, POMC, SH2B1, ST:STUDY_SUMMARY and SIM1) and two glutamate receptor genes (GRM7 and GRIK1) were studied; 55 ST:STUDY_SUMMARY harboring heterozygous rare sequence variants and 55 with no variants. ST:STUDY_SUMMARY Anthropometric and routine clinical laboratory data were collected, and serum ST:STUDY_SUMMARY samples processed for untargeted metabolomic analysis using GC-q-MS and ST:STUDY_SUMMARY CE-TOF-MS and reversed-phase U(H)PLC-QTOF-MS/MS in positive and negative ST:STUDY_SUMMARY ionization modes. Following signal processing and multialignment, multivariate ST:STUDY_SUMMARY and univariate statistical analyses were applied to evaluate the genetic trait ST:STUDY_SUMMARY association with metabolomics data and clinical and routine laboratory features. ST:STUDY_SUMMARY Neither the presence of a heterozygous rare sequence variant nor ST:STUDY_SUMMARY clinical/routine laboratory features determined subgroups in the metabolomics ST:STUDY_SUMMARY data. To identify metabolomic subtypes, we applied Factor Analysis, by ST:STUDY_SUMMARY constructing a composite matrix from the five analytical platforms. Six factors ST:STUDY_SUMMARY were discovered and three different metabotypes. Subtle but neat differences in ST:STUDY_SUMMARY the circulating lipids, as well as in insulin sensitivity could be established, ST:STUDY_SUMMARY which opens the possibility to personalize the treatment according to the ST:STUDY_SUMMARY patients categorization into such obesity subtypes. Metabotyping in clinical ST:STUDY_SUMMARY contexts poses challenges due to the influence of various uncontrolled variables ST:STUDY_SUMMARY on metabolic phenotypes. However, this strategy reveals the potential to ST:STUDY_SUMMARY identify subsets of patients with similar clinical diagnoses but different ST:STUDY_SUMMARY metabolic conditions. This approach underscores the broader applicability of ST:STUDY_SUMMARY Factor Analysis in metabotyping across diverse clinical scenarios. ST:INSTITUTE CEU San Pablo University ST:LABORATORY CEMBIO ST:LAST_NAME Chamoso-Sánchez ST:FIRST_NAME David ST:ADDRESS Urb. Montepríncipe. 28925 Alcorcón, Madrid (España) ST:EMAIL david.chamososanchez@usp.ceu.es ST:NUM_GROUPS 2 ST:TOTAL_SUBJECTS 110 ST:NUM_MALES 53 ST:NUM_FEMALES 57 ST:PHONE (+34)913724769 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS - C842 Factor:Idiopathic obesity RAW_FILE_NAME=C842_LCPOS.mzXML; RAW_FILE_NAME=C842_LCNEG.mzXML; RAW_FILE_NAME=C842_GC.mzXML; RAW_FILE_NAME=C842_CEPOS.mzXML; RAW_FILE_NAME=C842_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - C1306 Factor:Idiopathic obesity RAW_FILE_NAME=C1306_LCPOS.mzXML; RAW_FILE_NAME=C1306_LCNEG.mzXML; RAW_FILE_NAME=C1306_GC.mzXML; RAW_FILE_NAME=C1306_CEPOS.mzXML; RAW_FILE_NAME=C1306_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - C1317 Factor:Idiopathic obesity RAW_FILE_NAME=C1317_LCPOS.mzXML; RAW_FILE_NAME=C1317_LCNEG.mzXML; RAW_FILE_NAME=C1317_GC.mzXML; RAW_FILE_NAME=C1317_CEPOS.mzXML; 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RAW_FILE_NAME=C2002_LCNEG.mzXML; RAW_FILE_NAME=C2002_GC.mzXML; RAW_FILE_NAME=C2002_CEPOS.mzXML; RAW_FILE_NAME=C2002_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - C2158 Factor:Idiopathic obesity RAW_FILE_NAME=C2158_LCPOS.mzXML; RAW_FILE_NAME=C2158_LCNEG.mzXML; RAW_FILE_NAME=C2158_GC.mzXML; RAW_FILE_NAME=C2158_CEPOS.mzXML; RAW_FILE_NAME=C2158_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - C2188 Factor:Idiopathic obesity RAW_FILE_NAME=C2188_LCPOS.mzXML; RAW_FILE_NAME=C2188_LCNEG.mzXML; RAW_FILE_NAME=C2188_GC.mzXML; RAW_FILE_NAME=C2188_CEPOS.mzXML; RAW_FILE_NAME=C2188_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - C2218 Factor:Idiopathic obesity RAW_FILE_NAME=C2218_LCPOS.mzXML; RAW_FILE_NAME=C2218_LCNEG.mzXML; RAW_FILE_NAME=C2218_GC.mzXML; RAW_FILE_NAME=C2218_CEPOS.mzXML; RAW_FILE_NAME=C2218_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - C2226 Factor:Idiopathic obesity RAW_FILE_NAME=C2226_LCPOS.mzXML; RAW_FILE_NAME=C2226_LCNEG.mzXML; RAW_FILE_NAME=C2226_GC.mzXML; RAW_FILE_NAME=C2226_CEPOS.mzXML; RAW_FILE_NAME=C2226_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - C1131 Factor:Idiopathic obesity RAW_FILE_NAME=C1131_LCPOS.mzXML; RAW_FILE_NAME=C1131_LCNEG.mzXML; RAW_FILE_NAME=C1131_GC.mzXML; RAW_FILE_NAME=C1131_CEPOS.mzXML; RAW_FILE_NAME=C1131_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - C2249 Factor:Idiopathic obesity RAW_FILE_NAME=C2249_LCPOS.mzXML; RAW_FILE_NAME=C2249_LCNEG.mzXML; RAW_FILE_NAME=C2249_GC.mzXML; RAW_FILE_NAME=C2249_CEPOS.mzXML; RAW_FILE_NAME=C2249_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - C2259 Factor:Idiopathic obesity RAW_FILE_NAME=C2259_LCPOS.mzXML; RAW_FILE_NAME=C2259_LCNEG.mzXML; RAW_FILE_NAME=C2259_GC.mzXML; RAW_FILE_NAME=C2259_CEPOS.mzXML; RAW_FILE_NAME=C2259_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - C2275 Factor:Idiopathic obesity RAW_FILE_NAME=C2275_LCPOS.mzXML; RAW_FILE_NAME=C2275_LCNEG.mzXML; RAW_FILE_NAME=C2275_GC.mzXML; RAW_FILE_NAME=C2275_CEPOS.mzXML; RAW_FILE_NAME=C2275_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - C2284 Factor:Idiopathic obesity RAW_FILE_NAME=C2284_LCPOS.mzXML; RAW_FILE_NAME=C2284_LCNEG.mzXML; RAW_FILE_NAME=C2284_GC.mzXML; RAW_FILE_NAME=C2284_CEPOS.mzXML; RAW_FILE_NAME=C2284_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - C2289 Factor:Idiopathic obesity RAW_FILE_NAME=C2289_LCPOS.mzXML; RAW_FILE_NAME=C2289_LCNEG.mzXML; RAW_FILE_NAME=C2289_GC.mzXML; RAW_FILE_NAME=C2289_CEPOS.mzXML; RAW_FILE_NAME=C2289_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - C2296 Factor:Idiopathic obesity RAW_FILE_NAME=C2296_LCPOS.mzXML; RAW_FILE_NAME=C2296_LCNEG.mzXML; RAW_FILE_NAME=C2296_GC.mzXML; RAW_FILE_NAME=C2296_CEPOS.mzXML; RAW_FILE_NAME=C2296_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - C2310 Factor:Idiopathic obesity RAW_FILE_NAME=C2310_LCPOS.mzXML; RAW_FILE_NAME=C2310_LCNEG.mzXML; RAW_FILE_NAME=C2310_GC.mzXML; RAW_FILE_NAME=C2310_CEPOS.mzXML; RAW_FILE_NAME=C2310_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - C2312 Factor:Idiopathic obesity RAW_FILE_NAME=C2312_LCPOS.mzXML; RAW_FILE_NAME=C2312_LCNEG.mzXML; RAW_FILE_NAME=C2312_GC.mzXML; RAW_FILE_NAME=C2312_CEPOS.mzXML; RAW_FILE_NAME=C2312_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - C2318 Factor:Idiopathic obesity RAW_FILE_NAME=C2318_LCPOS.mzXML; RAW_FILE_NAME=C2318_LCNEG.mzXML; RAW_FILE_NAME=C2318_GC.mzXML; RAW_FILE_NAME=C2318_CEPOS.mzXML; RAW_FILE_NAME=C2318_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - C2319 Factor:Idiopathic obesity RAW_FILE_NAME=C2319_LCPOS.mzXML; 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RAW_FILE_NAME=C841_LCNEG.mzXML; RAW_FILE_NAME=C841_GC.mzXML; RAW_FILE_NAME=C841_CEPOS.mzXML; RAW_FILE_NAME=C841_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - C877 Factor:Idiopathic obesity RAW_FILE_NAME=C877_LCPOS.mzXML; RAW_FILE_NAME=C877_LCNEG.mzXML; RAW_FILE_NAME=C877_GC.mzXML; RAW_FILE_NAME=C877_CEPOS.mzXML; RAW_FILE_NAME=C877_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - C904 Factor:Idiopathic obesity RAW_FILE_NAME=C904_LCPOS.mzXML; RAW_FILE_NAME=C904_LCNEG.mzXML; RAW_FILE_NAME=C904_GC.mzXML; RAW_FILE_NAME=C904_CEPOS.mzXML; RAW_FILE_NAME=C904_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - C947 Factor:Idiopathic obesity RAW_FILE_NAME=C947_LCPOS.mzXML; RAW_FILE_NAME=C947_LCNEG.mzXML; RAW_FILE_NAME=C947_GC.mzXML; RAW_FILE_NAME=C947_CEPOS.mzXML; RAW_FILE_NAME=C947_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - C1204 Factor:Idiopathic obesity RAW_FILE_NAME=C1204_LCPOS.mzXML; RAW_FILE_NAME=C1204_LCNEG.mzXML; RAW_FILE_NAME=C1204_GC.mzXML; RAW_FILE_NAME=C1204_CEPOS.mzXML; RAW_FILE_NAME=C1204_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - C1222 Factor:Idiopathic obesity RAW_FILE_NAME=C1222_LCPOS.mzXML; RAW_FILE_NAME=C1222_LCNEG.mzXML; RAW_FILE_NAME=C1222_GC.mzXML; RAW_FILE_NAME=C1222_CEPOS.mzXML; RAW_FILE_NAME=C1222_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - C1229 Factor:Idiopathic obesity RAW_FILE_NAME=C1229_LCPOS.mzXML; RAW_FILE_NAME=C1229_LCNEG.mzXML; RAW_FILE_NAME=C1229_GC.mzXML; RAW_FILE_NAME=C1229_CEPOS.mzXML; RAW_FILE_NAME=C1229_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - C1238 Factor:Idiopathic obesity RAW_FILE_NAME=C1238_LCPOS.mzXML; RAW_FILE_NAME=C1238_LCNEG.mzXML; RAW_FILE_NAME=C1238_GC.mzXML; RAW_FILE_NAME=C1238_CEPOS.mzXML; RAW_FILE_NAME=C1238_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - M796 Factor:Monogenic obesity RAW_FILE_NAME=M796_LCPOS.mzXML; RAW_FILE_NAME=M796_LCNEG.mzXML; RAW_FILE_NAME=M796_GC.mzXML; RAW_FILE_NAME=M796_CEPOS.mzXML; RAW_FILE_NAME=M796_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - M1202 Factor:Monogenic obesity RAW_FILE_NAME=M1202_LCPOS.mzXML; RAW_FILE_NAME=M1202_LCNEG.mzXML; RAW_FILE_NAME=M1202_GC.mzXML; RAW_FILE_NAME=M1202_CEPOS.mzXML; RAW_FILE_NAME=M1202_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - M1223 Factor:Monogenic obesity RAW_FILE_NAME=M1223_LCPOS.mzXML; RAW_FILE_NAME=M1223_LCNEG.mzXML; RAW_FILE_NAME=M1223_GC.mzXML; RAW_FILE_NAME=M1223_CEPOS.mzXML; RAW_FILE_NAME=M1223_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - M1239 Factor:Monogenic obesity RAW_FILE_NAME=M1239_LCPOS.mzXML; RAW_FILE_NAME=M1239_LCNEG.mzXML; RAW_FILE_NAME=M1239_GC.mzXML; RAW_FILE_NAME=M1239_CEPOS.mzXML; RAW_FILE_NAME=M1239_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - M1272 Factor:Monogenic obesity RAW_FILE_NAME=M1272_LCPOS.mzXML; RAW_FILE_NAME=M1272_LCNEG.mzXML; RAW_FILE_NAME=M1272_GC.mzXML; RAW_FILE_NAME=M1272_CEPOS.mzXML; RAW_FILE_NAME=M1272_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - M1294 Factor:Monogenic obesity RAW_FILE_NAME=M1294_LCPOS.mzXML; RAW_FILE_NAME=M1294_LCNEG.mzXML; RAW_FILE_NAME=M1294_GC.mzXML; RAW_FILE_NAME=M1294_CEPOS.mzXML; RAW_FILE_NAME=M1294_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - M1309 Factor:Monogenic obesity RAW_FILE_NAME=M1309_LCPOS.mzXML; RAW_FILE_NAME=M1309_LCNEG.mzXML; RAW_FILE_NAME=M1309_GC.mzXML; RAW_FILE_NAME=M1309_CEPOS.mzXML; RAW_FILE_NAME=M1309_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - M1322 Factor:Monogenic obesity RAW_FILE_NAME=M1322_LCPOS.mzXML; RAW_FILE_NAME=M1322_LCNEG.mzXML; RAW_FILE_NAME=M1322_GC.mzXML; RAW_FILE_NAME=M1322_CEPOS.mzXML; RAW_FILE_NAME=M1322_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - M1344 Factor:Monogenic obesity RAW_FILE_NAME=M1344_LCPOS.mzXML; RAW_FILE_NAME=M1344_LCNEG.mzXML; RAW_FILE_NAME=M1344_GC.mzXML; RAW_FILE_NAME=M1344_CEPOS.mzXML; RAW_FILE_NAME=M1344_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - M1361 Factor:Monogenic obesity RAW_FILE_NAME=M1361_LCPOS.mzXML; RAW_FILE_NAME=M1361_LCNEG.mzXML; RAW_FILE_NAME=M1361_GC.mzXML; RAW_FILE_NAME=M1361_CEPOS.mzXML; RAW_FILE_NAME=M1361_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - M1380 Factor:Monogenic obesity RAW_FILE_NAME=M1380_LCPOS.mzXML; RAW_FILE_NAME=M1380_LCNEG.mzXML; RAW_FILE_NAME=M1380_GC.mzXML; RAW_FILE_NAME=M1380_CEPOS.mzXML; RAW_FILE_NAME=M1380_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - M1044 Factor:Monogenic obesity RAW_FILE_NAME=M1044_LCPOS.mzXML; RAW_FILE_NAME=M1044_LCNEG.mzXML; RAW_FILE_NAME=M1044_GC.mzXML; RAW_FILE_NAME=M1044_CEPOS.mzXML; RAW_FILE_NAME=M1044_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - M1518 Factor:Monogenic obesity RAW_FILE_NAME=M1518_LCPOS.mzXML; RAW_FILE_NAME=M1518_LCNEG.mzXML; RAW_FILE_NAME=M1518_GC.mzXML; RAW_FILE_NAME=M1518_CEPOS.mzXML; RAW_FILE_NAME=M1518_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - M1558 Factor:Monogenic obesity RAW_FILE_NAME=M1558_LCPOS.mzXML; RAW_FILE_NAME=M1558_LCNEG.mzXML; RAW_FILE_NAME=M1558_GC.mzXML; RAW_FILE_NAME=M1558_CEPOS.mzXML; RAW_FILE_NAME=M1558_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - M1605 Factor:Monogenic obesity RAW_FILE_NAME=M1605_LCPOS.mzXML; RAW_FILE_NAME=M1605_LCNEG.mzXML; RAW_FILE_NAME=M1605_GC.mzXML; RAW_FILE_NAME=M1605_CEPOS.mzXML; RAW_FILE_NAME=M1605_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - M1680 Factor:Monogenic obesity RAW_FILE_NAME=M1680_LCPOS.mzXML; RAW_FILE_NAME=M1680_LCNEG.mzXML; RAW_FILE_NAME=M1680_GC.mzXML; RAW_FILE_NAME=M1680_CEPOS.mzXML; RAW_FILE_NAME=M1680_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - M1682 Factor:Monogenic obesity RAW_FILE_NAME=M1682_LCPOS.mzXML; RAW_FILE_NAME=M1682_LCNEG.mzXML; RAW_FILE_NAME=M1682_GC.mzXML; RAW_FILE_NAME=M1682_CEPOS.mzXML; RAW_FILE_NAME=M1682_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - M1689 Factor:Monogenic obesity RAW_FILE_NAME=M1689_LCPOS.mzXML; RAW_FILE_NAME=M1689_LCNEG.mzXML; RAW_FILE_NAME=M1689_GC.mzXML; RAW_FILE_NAME=M1689_CEPOS.mzXML; RAW_FILE_NAME=M1689_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - M1787 Factor:Monogenic obesity RAW_FILE_NAME=M1787_LCPOS.mzXML; RAW_FILE_NAME=M1787_LCNEG.mzXML; RAW_FILE_NAME=M1787_GC.mzXML; RAW_FILE_NAME=M1787_CEPOS.mzXML; RAW_FILE_NAME=M1787_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - M1794 Factor:Monogenic obesity RAW_FILE_NAME=M1794_LCPOS.mzXML; RAW_FILE_NAME=M1794_LCNEG.mzXML; RAW_FILE_NAME=M1794_GC.mzXML; RAW_FILE_NAME=M1794_CEPOS.mzXML; RAW_FILE_NAME=M1794_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - M1843 Factor:Monogenic obesity RAW_FILE_NAME=M1843_LCPOS.mzXML; RAW_FILE_NAME=M1843_LCNEG.mzXML; RAW_FILE_NAME=M1843_GC.mzXML; RAW_FILE_NAME=M1843_CEPOS.mzXML; RAW_FILE_NAME=M1843_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - M1860 Factor:Monogenic obesity RAW_FILE_NAME=M1860_LCPOS.mzXML; RAW_FILE_NAME=M1860_LCNEG.mzXML; RAW_FILE_NAME=M1860_GC.mzXML; RAW_FILE_NAME=M1860_CEPOS.mzXML; RAW_FILE_NAME=M1860_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - M1078 Factor:Monogenic obesity RAW_FILE_NAME=M1078_LCPOS.mzXML; RAW_FILE_NAME=M1078_LCNEG.mzXML; RAW_FILE_NAME=M1078_GC.mzXML; RAW_FILE_NAME=M1078_CEPOS.mzXML; RAW_FILE_NAME=M1078_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - M1884 Factor:Monogenic obesity RAW_FILE_NAME=M1884_LCPOS.mzXML; RAW_FILE_NAME=M1884_LCNEG.mzXML; RAW_FILE_NAME=M1884_GC.mzXML; RAW_FILE_NAME=M1884_CEPOS.mzXML; RAW_FILE_NAME=M1884_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - M1986 Factor:Monogenic obesity RAW_FILE_NAME=M1986_LCPOS.mzXML; RAW_FILE_NAME=M1986_LCNEG.mzXML; RAW_FILE_NAME=M1986_GC.mzXML; RAW_FILE_NAME=M1986_CEPOS.mzXML; RAW_FILE_NAME=M1986_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - M199 Factor:Monogenic obesity RAW_FILE_NAME=M199_LCPOS.mzXML; RAW_FILE_NAME=M199_LCNEG.mzXML; RAW_FILE_NAME=M199_GC.mzXML; RAW_FILE_NAME=M199_CEPOS.mzXML; RAW_FILE_NAME=M199_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - M2050 Factor:Monogenic obesity RAW_FILE_NAME=M2050_LCPOS.mzXML; RAW_FILE_NAME=M2050_LCNEG.mzXML; RAW_FILE_NAME=M2050_GC.mzXML; RAW_FILE_NAME=M2050_CEPOS.mzXML; RAW_FILE_NAME=M2050_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - M2058 Factor:Monogenic obesity RAW_FILE_NAME=M2058_LCPOS.mzXML; RAW_FILE_NAME=M2058_LCNEG.mzXML; RAW_FILE_NAME=M2058_GC.mzXML; RAW_FILE_NAME=M2058_CEPOS.mzXML; RAW_FILE_NAME=M2058_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - M2105 Factor:Monogenic obesity RAW_FILE_NAME=M2105_LCPOS.mzXML; RAW_FILE_NAME=M2105_LCNEG.mzXML; RAW_FILE_NAME=M2105_GC.mzXML; RAW_FILE_NAME=M2105_CEPOS.mzXML; RAW_FILE_NAME=M2105_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - M2126 Factor:Monogenic obesity RAW_FILE_NAME=M2126_LCPOS.mzXML; RAW_FILE_NAME=M2126_LCNEG.mzXML; RAW_FILE_NAME=M2126_GC.mzXML; RAW_FILE_NAME=M2126_CEPOS.mzXML; RAW_FILE_NAME=M2126_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - M2178 Factor:Monogenic obesity RAW_FILE_NAME=M2178_LCPOS.mzXML; RAW_FILE_NAME=M2178_LCNEG.mzXML; RAW_FILE_NAME=M2178_GC.mzXML; RAW_FILE_NAME=M2178_CEPOS.mzXML; RAW_FILE_NAME=M2178_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - M2195 Factor:Monogenic obesity RAW_FILE_NAME=M2195_LCPOS.mzXML; RAW_FILE_NAME=M2195_LCNEG.mzXML; RAW_FILE_NAME=M2195_GC.mzXML; RAW_FILE_NAME=M2195_CEPOS.mzXML; RAW_FILE_NAME=M2195_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - M2220 Factor:Monogenic obesity RAW_FILE_NAME=M2220_LCPOS.mzXML; RAW_FILE_NAME=M2220_LCNEG.mzXML; RAW_FILE_NAME=M2220_GC.mzXML; RAW_FILE_NAME=M2220_CEPOS.mzXML; RAW_FILE_NAME=M2220_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - M1104 Factor:Monogenic obesity RAW_FILE_NAME=M1104_LCPOS.mzXML; RAW_FILE_NAME=M1104_LCNEG.mzXML; RAW_FILE_NAME=M1104_GC.mzXML; RAW_FILE_NAME=M1104_CEPOS.mzXML; RAW_FILE_NAME=M1104_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - M2253 Factor:Monogenic obesity RAW_FILE_NAME=M2253_LCPOS.mzXML; RAW_FILE_NAME=M2253_LCNEG.mzXML; RAW_FILE_NAME=M2253_GC.mzXML; RAW_FILE_NAME=M2253_CEPOS.mzXML; RAW_FILE_NAME=M2253_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - M2258 Factor:Monogenic obesity RAW_FILE_NAME=M2258_LCPOS.mzXML; RAW_FILE_NAME=M2258_LCNEG.mzXML; RAW_FILE_NAME=M2258_GC.mzXML; RAW_FILE_NAME=M2258_CEPOS.mzXML; RAW_FILE_NAME=M2258_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - M37 Factor:Monogenic obesity RAW_FILE_NAME=M37_LCPOS.mzXML; RAW_FILE_NAME=M37_LCNEG.mzXML; RAW_FILE_NAME=M37_GC.mzXML; RAW_FILE_NAME=M37_CEPOS.mzXML; RAW_FILE_NAME=M37_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - M393 Factor:Monogenic obesity RAW_FILE_NAME=M393_LCPOS.mzXML; RAW_FILE_NAME=M393_LCNEG.mzXML; RAW_FILE_NAME=M393_GC.mzXML; RAW_FILE_NAME=M393_CEPOS.mzXML; RAW_FILE_NAME=M393_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - M489 Factor:Monogenic obesity RAW_FILE_NAME=M489_LCPOS.mzXML; RAW_FILE_NAME=M489_LCNEG.mzXML; RAW_FILE_NAME=M489_GC.mzXML; RAW_FILE_NAME=M489_CEPOS.mzXML; RAW_FILE_NAME=M489_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - M516 Factor:Monogenic obesity RAW_FILE_NAME=M516_LCPOS.mzXML; RAW_FILE_NAME=M516_LCNEG.mzXML; RAW_FILE_NAME=M516_GC.mzXML; RAW_FILE_NAME=M516_CEPOS.mzXML; RAW_FILE_NAME=M516_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - M538 Factor:Monogenic obesity RAW_FILE_NAME=M538_LCPOS.mzXML; RAW_FILE_NAME=M538_LCNEG.mzXML; RAW_FILE_NAME=M538_GC.mzXML; RAW_FILE_NAME=M538_CEPOS.mzXML; RAW_FILE_NAME=M538_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - M539 Factor:Monogenic obesity RAW_FILE_NAME=M539_LCPOS.mzXML; RAW_FILE_NAME=M539_LCNEG.mzXML; RAW_FILE_NAME=M539_GC.mzXML; RAW_FILE_NAME=M539_CEPOS.mzXML; RAW_FILE_NAME=M539_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - M637 Factor:Monogenic obesity RAW_FILE_NAME=M637_LCPOS.mzXML; RAW_FILE_NAME=M637_LCNEG.mzXML; RAW_FILE_NAME=M637_GC.mzXML; RAW_FILE_NAME=M637_CEPOS.mzXML; RAW_FILE_NAME=M637_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - M759 Factor:Monogenic obesity RAW_FILE_NAME=M759_LCPOS.mzXML; RAW_FILE_NAME=M759_LCNEG.mzXML; RAW_FILE_NAME=M759_GC.mzXML; RAW_FILE_NAME=M759_CEPOS.mzXML; RAW_FILE_NAME=M759_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - M1116 Factor:Monogenic obesity RAW_FILE_NAME=M1116_LCPOS.mzXML; RAW_FILE_NAME=M1116_LCNEG.mzXML; RAW_FILE_NAME=M1116_GC.mzXML; RAW_FILE_NAME=M1116_CEPOS.mzXML; RAW_FILE_NAME=M1116_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - M803 Factor:Monogenic obesity RAW_FILE_NAME=M803_LCPOS.mzXML; RAW_FILE_NAME=M803_LCNEG.mzXML; RAW_FILE_NAME=M803_GC.mzXML; RAW_FILE_NAME=M803_CEPOS.mzXML; RAW_FILE_NAME=M803_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - M881 Factor:Monogenic obesity RAW_FILE_NAME=M881_LCPOS.mzXML; RAW_FILE_NAME=M881_LCNEG.mzXML; RAW_FILE_NAME=M881_GC.mzXML; RAW_FILE_NAME=M881_CEPOS.mzXML; RAW_FILE_NAME=M881_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - M908 Factor:Monogenic obesity RAW_FILE_NAME=M908_LCPOS.mzXML; RAW_FILE_NAME=M908_LCNEG.mzXML; RAW_FILE_NAME=M908_GC.mzXML; RAW_FILE_NAME=M908_CEPOS.mzXML; RAW_FILE_NAME=M908_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - M913 Factor:Monogenic obesity RAW_FILE_NAME=M913_LCPOS.mzXML; RAW_FILE_NAME=M913_LCNEG.mzXML; RAW_FILE_NAME=M913_GC.mzXML; RAW_FILE_NAME=M913_CEPOS.mzXML; RAW_FILE_NAME=M913_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - M962 Factor:Monogenic obesity RAW_FILE_NAME=M962_LCPOS.mzXML; RAW_FILE_NAME=M962_LCNEG.mzXML; RAW_FILE_NAME=M962_GC.mzXML; RAW_FILE_NAME=M962_CEPOS.mzXML; RAW_FILE_NAME=M962_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - M996 Factor:Monogenic obesity RAW_FILE_NAME=M996_LCPOS.mzXML; RAW_FILE_NAME=M996_LCNEG.mzXML; RAW_FILE_NAME=M996_GC.mzXML; RAW_FILE_NAME=M996_CEPOS.mzXML; RAW_FILE_NAME=M996_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - M1120 Factor:Monogenic obesity RAW_FILE_NAME=M1120_LCPOS.mzXML; RAW_FILE_NAME=M1120_LCNEG.mzXML; RAW_FILE_NAME=M1120_GC.mzXML; RAW_FILE_NAME=M1120_CEPOS.mzXML; RAW_FILE_NAME=M1120_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - M1145 Factor:Monogenic obesity RAW_FILE_NAME=M1145_LCPOS.mzXML; RAW_FILE_NAME=M1145_LCNEG.mzXML; RAW_FILE_NAME=M1145_GC.mzXML; RAW_FILE_NAME=M1145_CEPOS.mzXML; RAW_FILE_NAME=M1145_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - M1147 Factor:Monogenic obesity RAW_FILE_NAME=M1147_LCPOS.mzXML; RAW_FILE_NAME=M1147_LCNEG.mzXML; RAW_FILE_NAME=M1147_GC.mzXML; RAW_FILE_NAME=M1147_CEPOS.mzXML; RAW_FILE_NAME=M1147_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - M1176 Factor:Monogenic obesity RAW_FILE_NAME=M1176_LCPOS.mzXML; RAW_FILE_NAME=M1176_LCNEG.mzXML; RAW_FILE_NAME=M1176_GC.mzXML; RAW_FILE_NAME=M1176_CEPOS.mzXML; RAW_FILE_NAME=M1176_CENEG.mzXML SUBJECT_SAMPLE_FACTORS - QC Factor:Quality control RAW_FILE_NAME=QC_LCPOS.mzXML; RAW_FILE_NAME=QC_LCNEG.mzXML; RAW_FILE_NAME=QC_GC.mzXML; RAW_FILE_NAME=QC_CEPOS.mzXML; RAW_FILE_NAME=QC_CENEG.mzXML #COLLECTION CO:COLLECTION_SUMMARY A 12‐hour fasting serum sample (drawn, immediately processed, aliquoted and CO:COLLECTION_SUMMARY stored at −80°C until assayed) was used. CO:SAMPLE_TYPE Blood (serum) CO:STORAGE_CONDITIONS -80℃ #TREATMENT TR:TREATMENT_SUMMARY N/A #SAMPLEPREP SP:SAMPLEPREP_SUMMARY For LC-MS analysis, 40 µL of serum was mixed with 800 µL of a cold mixture SP:SAMPLEPREP_SUMMARY (-20ºC) of methanol:MTBE:Chloroform (1.33:1:1, v/v/v) with Sphinganine (D17:0) SP:SAMPLEPREP_SUMMARY and palmitic acid-d31 as internal standards. Samples were vortexed for 30 s and SP:SAMPLEPREP_SUMMARY shaken for 20 min at maximum speed at room temperature. Next, samples were SP:SAMPLEPREP_SUMMARY centrifuged (13,200 rpm, room temperature, 5 min). After centrifugation, SP:SAMPLEPREP_SUMMARY supernatant was directly injected into the system. For GC-MS analysis, protein SP:SAMPLEPREP_SUMMARY precipitation was achieved by mixing 1 volume of serum with 3 volumes of cold SP:SAMPLEPREP_SUMMARY (-20ºC) acetonitrile with 25 ppm of palmitic acid-d31 as internal standard, SP:SAMPLEPREP_SUMMARY followed by methoximation with O-methoxyamine hydrochloride (15 mg/mL) in SP:SAMPLEPREP_SUMMARY pyridine, and sylation with BSTFA: TMCS (99:1). Finally, 20 ppm of tricosane in SP:SAMPLEPREP_SUMMARY heptane was added as second internal standard. For CE-MS analysis, 100 µL of SP:SAMPLEPREP_SUMMARY serum was mixed with 100 µL of 0.2 M formic acid containing 5% acetonitrile and SP:SAMPLEPREP_SUMMARY 0.4 mM methionine sulfone, 2 mM paracetamol and 0.5 mM SP:SAMPLEPREP_SUMMARY 4-Morpholineethanesulfonic acid, 2-(N-Morpholino) ethanesulfonic acid (MES) as SP:SAMPLEPREP_SUMMARY internal standards. The sample was transferred to an ultracentrifugation device SP:SAMPLEPREP_SUMMARY (Millipore Ireland Ltd., Carrigtohill, Ireland) with a 30 kDa protein cutoff for SP:SAMPLEPREP_SUMMARY deproteinization through centrifugation (2000 × g, 4 °C, 90 min). #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY UHPLC-QTOF-MS NEG CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Agilent 1290 Infinity II CH:COLUMN_NAME Agilent InfinityLab Poroshell 120 EC-C18 (100 x 3mm,2.7um) CH:SOLVENT_A 90% water/10% methanol; 10 mM ammonium acetate; 0.2 mM ammonium fluoride CH:SOLVENT_B 20% acetonitrile/30% methanol/50% isopropanol; 10 mM ammonium acetate; 0.2 mM CH:SOLVENT_B ammonium fluoride CH:FLOW_GRADIENT Started at 70% of B at 0-1 min, 86% B at 3.5-10 min, 100% B at 11-17 min. The CH:FLOW_GRADIENT starting conditions were recovered by minute 17. CH:FLOW_RATE 0.6 mL/min CH:COLUMN_TEMPERATURE 50 °C CH:INTERNAL_STANDARD Sphinganine (D17:0) and palmitic acid-d31 CH:ANALYTICAL_TIME 19 min #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Agilent 6545 QTOF MS:INSTRUMENT_TYPE QTOF MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS The Agilent 6545 QTOF mass spectrometer equipped with a dual AJS ESI ion source MS:MS_COMMENTS was set with the following parameters: 150 V fragmentor, 65 V skimmer, 3500 V MS:MS_COMMENTS capillary voltage, 750 V octopole radio frequency voltage, 10 L/min nebulizer MS:MS_COMMENTS gas flow, 200 °C gas temperature, 50 psi nebulizer gas pressure, 12 L/min MS:MS_COMMENTS sheath gas flow, and 300 °C sheath gas temperature. Data were collected in MS:MS_COMMENTS negative ESI mode, operated in full scan mode from 40 to 1200 m/z with a scan MS:MS_COMMENTS rate of 3 spectra/s. We use two reference mass compounds throughout the whole MS:MS_COMMENTS analysis: purine (C5H4N4) at m/z 119.0363 and HP-0921 (C18H18O6N3P3F24) at m/z MS:MS_COMMENTS 980.0163 (HP-0921 + acetate). These masses were continuously infused into the MS:MS_COMMENTS system through an Agilent 1260 Iso Pump at a 1 mL/min (split ratio 1:100) to MS:MS_COMMENTS provide a constant mass correction. Data was acquired using Agilent MassHunter MS:MS_COMMENTS Workstation Software LC/MS Data Acquisition for 6200 series TOF/6500 series MS:MS_COMMENTS Q-TOF B 9.0.9044.0 (Agilent Technologies). MS:MS_RESULTS_FILE ST002993_AN004914_Results.txt UNITS:Corrected areas Has m/z:Neutral masses Has RT:Yes RT units:Minutes #END