{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST000386","ANALYSIS_ID":"AN000621","VERSION":"1","CREATED_ON":"April 25, 2016, 2:42 pm"},

"PROJECT":{"PROJECT_TITLE":"Study1 Investigation of metabolomic blood biomarkers for detection of adenocarcinoma lung cancer","PROJECT_SUMMARY":"Recently, the National Lung Cancer Screen Trial (NLST) demonstrated that low-dose CT (LDCT) screening could reduce mortality due to lung cancer by 20%. However, LDCT screening is largely hindered by high false-positive rates (96%), particularly in high-risk populations (heavy smokers), due to the low prevalence rates (less than 2%) of malignant tumors and high incidence of benign lung nodules. Consequently, complementary biomarkers that can be used in conjunction with LDCT screening to improve diagnostic capacities and reduce false-positive rates are highly desirable. Preferably, such complementary tools should be noninvasive and exhibit high sensitivity and specificity. The application of “-omic” sciences (genomics, transcriptomics, proteomics, and metabolomics) represents valuable tools for the discovery and validation of potential biomarkers that can be used for detection of NSCLC. Of these omic sciences, metabolomics has received considerable attention for its application in cancer. Metabolomics is the assessment of small molecules and biochemical intermediates (metabolites) using analytic instrumentation. Metabolites in blood are the product of all cellular processes, which are highly responsive to conditions of disease and environment, and represent the final output products of all organs forming a detailed systemic representation of an individual's current physiologic state. In this study, we used an untargeted metabolomics approach using gas chromatography time-of-flight mass spectrometry (GCTOFMS) to analyze the metabolome of serum and plasma samples both collected from the same patients that were organized into two independent case–control studies (ADC1 and ADC2). In both studies, only NSCLC adenocarcinoma was investigated. The overall objectives were to (i) determine whether individual or combinations of metabolites could be used as a diagnostic test to distinguish NSCLC adenocarcinoma from controls and (ii) to determine which, plasma or serum, provides more accurate classifiers for the detection of lung cancer. We developed individual and multimetabolite classifiers using a training test from the ADC1 study and evaluated the performance of the constructed classifiers, individually or in combination, in an independent test/validation study (ADC2). This study shows the potential of metabolite-based diagnostic tests for detection of lung adenocarcinoma. Further validation in a larger pool of samples is warranted.","INSTITUTE":"University of California, Davis","DEPARTMENT":"Genome and Biomedical Sciences Facility","LABORATORY":"WCMC Metabolomics Core","LAST_NAME":"Fiehn","FIRST_NAME":"Oliver","ADDRESS":"1315 Genome and Biomedical Sciences Facility, 451 Health Sciences Drive, Davis, CA 95616","EMAIL":"ofiehn@ucdavis.edu","PHONE":"(530) 754-8258","FUNDING_SOURCE":"NIH U24DK097154"},

"STUDY":{"STUDY_TITLE":"Study 2 Investigation of metabolomic blood biomarkers for detection of adenocarcinoma lung cancer (test/validation)","STUDY_SUMMARY":"Recently, the National Lung Cancer Screen Trial (NLST) demonstrated that low-dose CT (LDCT) screening could reduce mortality due to lung cancer by 20%. However, LDCT screening is largely hindered by high false-positive rates (96%), particularly in high-risk populations (heavy smokers), due to the low prevalence rates (less than 2%) of malignant tumors and high incidence of benign lung nodules. Consequently, complementary biomarkers that can be used in conjunction with LDCT screening to improve diagnostic capacities and reduce false-positive rates are highly desirable. Preferably, such complementary tools should be noninvasive and exhibit high sensitivity and specificity. The application of “-omic” sciences (genomics, transcriptomics, proteomics, and metabolomics) represents valuable tools for the discovery and validation of potential biomarkers that can be used for detection of NSCLC. Of these omic sciences, metabolomics has received considerable attention for its application in cancer. Metabolomics is the assessment of small molecules and biochemical intermediates (metabolites) using analytic instrumentation. Metabolites in blood are the product of all cellular processes, which are highly responsive to conditions of disease and environment, and represent the final output products of all organs forming a detailed systemic representation of an individual's current physiologic state. In this study, we used an untargeted metabolomics approach using gas chromatography time-of-flight mass spectrometry (GCTOFMS) to analyze the metabolome of serum and plasma samples both collected from the same patients that were organized into two independent case–control studies (ADC1 and ADC2). In both studies, only NSCLC adenocarcinoma was investigated. The overall objectives were to (i) determine whether individual or combinations of metabolites could be used as a diagnostic test to distinguish NSCLC adenocarcinoma from controls and (ii) to determine which, plasma or serum, provides more accurate classifiers for the detection of lung cancer. We developed individual and multimetabolite classifiers using a training test from the ADC1 study and evaluated the performance of the constructed classifiers, individually or in combination, in an independent test/validation study (ADC2). This study shows the potential of metabolite-based diagnostic tests for detection of lung adenocarcinoma. Further validation in a larger pool of samples is warranted.","INSTITUTE":"University of California, Davis","DEPARTMENT":"Genome and Biomedical Sciences Facility","LABORATORY":"WCMC Metabolomics Core","LAST_NAME":"Fiehn","FIRST_NAME":"Oliver","ADDRESS":"1315 Genome and Biomedical Sciences Facility, 451 Health Sciences Drive, Davis, CA 95616","EMAIL":"ofiehn@ucdavis.edu","PHONE":"(530) 754-8258","STUDY_COMMENTS":"SS = Sigma sample and is used as a quality control The first set (ADC1) used for biomarker development consisted of serum and plasma samples obtained from 52 stages I–IV NSCLC adenocarcinoma patients (52 plasma and 49 serum), and 31 healthy controls (31 pairs of serum and plasma) for a total of 163 samples. This set was regarded as the training set for biomarker discovery and classifier development. A second, independent case–control study (ADC2) consisting of serum and plasma samples collected from 43 stage I–IV NSCLC adenocarcinoma patients and 43 healthy controls (total 172 samples) was used as an independent test set for biomarker evaluation. A limitation of this study is the relatively small sample size for each cohort (52 cases, 31 controls for ADC1, and 43 cases and 43 controls for ADC2) because patient variability can be a big factor in smaller studies."},

"SUBJECT":{"SUBJECT_TYPE":"Human","SUBJECT_SPECIES":"Homo sapiens","TAXONOMY_ID":"9606"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"10 Plasma",
"Sample ID":"130729dlvsa19_1",
"Factors":{"Plasma":"Plasma","Healthy":"Healthy","Former":"Current","F":"M"}
},
{
"Subject ID":"11 Plasma",
"Sample ID":"130729dlvsa21_1",
"Factors":{"Plasma":"Plasma","Healthy":"Adenocarcinoma","Former":"Former","F":"F"}
},
{
"Subject ID":"12 Plasma",
"Sample ID":"130729dlvsa22_1",
"Factors":{"Plasma":"Plasma","Healthy":"Adenosquamous","Former":"Former","F":"M"}
},
{
"Subject ID":"13 Plasma",
"Sample ID":"130729dlvsa24_1",
"Factors":{"Plasma":"Plasma","Healthy":"Adenocarcinoma","Former":"Former","F":"F"}
},
{
"Subject ID":"14 Plasma",
"Sample ID":"130729dlvsa26_1",
"Factors":{"Plasma":"Plasma","Healthy":"Healthy","Former":"Former","F":"F"}
},
{
"Subject ID":"15 Plasma",
"Sample ID":"130729dlvsa28_1",
"Factors":{"Plasma":"Plasma","Healthy":"Adenocarcinoma","Former":"Current","F":"F"}
},
{
"Subject ID":"16 Plasma",
"Sample ID":"130729dlvsa30_2",
"Factors":{"Plasma":"Plasma","Healthy":"Adenocarcinoma","Former":"Current","F":"M"}
},
{
"Subject ID":"17 Plasma",
"Sample ID":"130729dlvsa32_2",
"Factors":{"Plasma":"Plasma","Healthy":"Healthy","Former":"Current","F":"F"}
},
{
"Subject ID":"18 Plasma",
"Sample ID":"130729dlvsa34_2",
"Factors":{"Plasma":"Plasma","Healthy":"Healthy","Former":"Former","F":"F"}
},
{
"Subject ID":"19 Plasma",
"Sample ID":"130729dlvsa36_2",
"Factors":{"Plasma":"Plasma","Healthy":"Adenocarcinoma","Former":"Current","F":"M"}
},
{
"Subject ID":"2 Plasma",
"Sample ID":"130729dlvsa03_1",
"Factors":{"Plasma":"Plasma","Healthy":"Healthy","Former":"Former","F":"M"}
},
{
"Subject ID":"20 Plasma",
"Sample ID":"130729dlvsa38_2",
"Factors":{"Plasma":"Plasma","Healthy":"Adenosquamous","Former":"Current","F":"F"}
},
{
"Subject ID":"21 Plasma",
"Sample ID":"130729dlvsa40_2",
"Factors":{"Plasma":"Plasma","Healthy":"Healthy","Former":"Current","F":"F"}
},
{
"Subject ID":"22 Plasma",
"Sample ID":"130729dlvsa42_3",
"Factors":{"Plasma":"Plasma","Healthy":"Adenocarcinoma","Former":"Former","F":"F"}
},
{
"Subject ID":"23 Plasma",
"Sample ID":"130729dlvsa44_3",
"Factors":{"Plasma":"Plasma","Healthy":"Healthy","Former":"Current","F":"F"}
},
{
"Subject ID":"24 Plasma",
"Sample ID":"130729dlvsa46_3",
"Factors":{"Plasma":"Plasma","Healthy":"Adenocarcinoma","Former":"Current","F":"F"}
},
{
"Subject ID":"25 Plasma",
"Sample ID":"130729dlvsa48_2",
"Factors":{"Plasma":"Plasma","Healthy":"Adenocarcinoma","Former":"Current","F":"F"}
},
{
"Subject ID":"26 Plasma",
"Sample ID":"130729dlvsa50_2",
"Factors":{"Plasma":"Plasma","Healthy":"Adenocarcinoma","Former":"Former","F":"F"}
},
{
"Subject ID":"27 Plasma",
"Sample ID":"130730dlvsa01_2",
"Factors":{"Plasma":"Plasma","Healthy":"Adenocarcinoma","Former":"Former","F":"F"}
},
{
"Subject ID":"28 Plasma",
"Sample ID":"130730dlvsa03_2",
"Factors":{"Plasma":"Plasma","Healthy":"Adenocarcinoma","Former":"Former","F":"F"}
},
{
"Subject ID":"29 Plasma",
"Sample ID":"130730dlvsa05_2",
"Factors":{"Plasma":"Plasma","Healthy":"Adenocarcinoma","Former":"Former","F":"M"}
},
{
"Subject ID":"3 Plasma",
"Sample ID":"130729dlvsa05_1",
"Factors":{"Plasma":"Plasma","Healthy":"Healthy","Former":"Former","F":"M"}
},
{
"Subject ID":"30 Plasma",
"Sample ID":"130730dlvsa07_2",
"Factors":{"Plasma":"Plasma","Healthy":"Adenocarcinoma","Former":"Former","F":"F"}
},
{
"Subject ID":"31 Plasma",
"Sample ID":"130730dlvsa09_1",
"Factors":{"Plasma":"Plasma","Healthy":"Healthy","Former":"Former","F":"M"}
},
{
"Subject ID":"32 Plasma",
"Sample ID":"130730dlvsa11_1",
"Factors":{"Plasma":"Plasma","Healthy":"Healthy","Former":"Former","F":"M"}
},
{
"Subject ID":"33 Plasma",
"Sample ID":"130730dlvsa13_1",
"Factors":{"Plasma":"Plasma","Healthy":"Adenocarcinoma","Former":"Current","F":"M"}
},
{
"Subject ID":"35 Plasma",
"Sample ID":"130730dlvsa16_1",
"Factors":{"Plasma":"Plasma","Healthy":"Adenocarcinoma","Former":"Former","F":"F"}
},
{
"Subject ID":"36 Plasma",
"Sample ID":"130730dlvsa18_1",
"Factors":{"Plasma":"Plasma","Healthy":"Adenocarcinoma","Former":"Former","F":"F"}
},
{
"Subject ID":"37 Plasma",
"Sample ID":"130730dlvsa20_1",
"Factors":{"Plasma":"Plasma","Healthy":"Adenocarcinoma","Former":"Former","F":"M"}
},
{
"Subject ID":"38 Plasma",
"Sample ID":"130730dlvsa22_1",
"Factors":{"Plasma":"Plasma","Healthy":"Healthy","Former":"Former","F":"M"}
},
{
"Subject ID":"39 Plasma",
"Sample ID":"130730dlvsa24_1",
"Factors":{"Plasma":"Plasma","Healthy":"Healthy","Former":"Former","F":"M"}
},
{
"Subject ID":"4 Plasma",
"Sample ID":"130729dlvsa07_1",
"Factors":{"Plasma":"Plasma","Healthy":"Adenocarcinoma","Former":"Former","F":"F"}
},
{
"Subject ID":"40 Plasma",
"Sample ID":"130730dlvsa26_1",
"Factors":{"Plasma":"Plasma","Healthy":"Adenocarcinoma","Former":"Former","F":"F"}
},
{
"Subject ID":"41 Plasma",
"Sample ID":"130730dlvsa28_1",
"Factors":{"Plasma":"Plasma","Healthy":"Adenocarcinoma","Former":"Current","F":"F"}
},
{
"Subject ID":"42 Plasma",
"Sample ID":"130730dlvsa30_1",
"Factors":{"Plasma":"Plasma","Healthy":"Healthy","Former":"Former","F":"F"}
},
{
"Subject ID":"43 Plasma",
"Sample ID":"130730dlvsa32_1",
"Factors":{"Plasma":"Plasma","Healthy":"Adenocarcinoma","Former":"Former","F":"F"}
},
{
"Subject ID":"44 Plasma",
"Sample ID":"130730dlvsa33_1",
"Factors":{"Plasma":"Plasma","Healthy":"Adenocarcinoma","Former":"Former","F":"M"}
},
{
"Subject ID":"45 Plasma",
"Sample ID":"130730dlvsa35_1",
"Factors":{"Plasma":"Plasma","Healthy":"Adenocarcinoma","Former":"Former","F":"M"}
},
{
"Subject ID":"46 Plasma",
"Sample ID":"130730dlvsa37_3",
"Factors":{"Plasma":"Plasma","Healthy":"Adenocarcinoma","Former":"Current","F":"F"}
},
{
"Subject ID":"47 Plasma",
"Sample ID":"130730dlvsa38_3",
"Factors":{"Plasma":"Plasma","Healthy":"Healthy","Former":"Current","F":"F"}
},
{
"Subject ID":"48 Plasma",
"Sample ID":"130730dlvsa40_1",
"Factors":{"Plasma":"Plasma","Healthy":"Healthy","Former":"Former","F":"F"}
},
{
"Subject ID":"49 Plasma",
"Sample ID":"130730dlvsa42_1",
"Factors":{"Plasma":"Plasma","Healthy":"Healthy","Former":"Former","F":"M"}
},
{
"Subject ID":"5 Plasma",
"Sample ID":"130729dlvsa09_1",
"Factors":{"Plasma":"Plasma","Healthy":"Adenocarcinoma","Former":"Former","F":"F"}
},
{
"Subject ID":"50 Plasma",
"Sample ID":"130730dlvsa44_1",
"Factors":{"Plasma":"Plasma","Healthy":"Adenocarcinoma","Former":"Former","F":"M"}
},
{
"Subject ID":"51 Plasma",
"Sample ID":"130730dlvsa46_1",
"Factors":{"Plasma":"Plasma","Healthy":"Adenocarcinoma","Former":"Former","F":"F"}
},
{
"Subject ID":"52 Plasma",
"Sample ID":"130730dlvsa48_2",
"Factors":{"Plasma":"Plasma","Healthy":"Healthy","Former":"Former","F":"M"}
},
{
"Subject ID":"53 Plasma",
"Sample ID":"130730dlvsa50_1",
"Factors":{"Plasma":"Plasma","Healthy":"Healthy","Former":"Current","F":"M"}
},
{
"Subject ID":"54 Plasma",
"Sample ID":"130731dlvsa02_1",
"Factors":{"Plasma":"Plasma","Healthy":"Adenocarcinoma","Former":"Former","F":"F"}
},
{
"Subject ID":"55 Plasma",
"Sample ID":"130731dlvsa04_1",
"Factors":{"Plasma":"Plasma","Healthy":"Healthy","Former":"Former","F":"F"}
},
{
"Subject ID":"56 Plasma",
"Sample ID":"130731dlvsa06_1",
"Factors":{"Plasma":"Plasma","Healthy":"Healthy","Former":"Former","F":"F"}
},
{
"Subject ID":"57 Plasma",
"Sample ID":"130731dlvsa08_1",
"Factors":{"Plasma":"Plasma","Healthy":"Healthy","Former":"Current","F":"F"}
},
{
"Subject ID":"58 Plasma",
"Sample ID":"130731dlvsa10_2",
"Factors":{"Plasma":"Plasma","Healthy":"Adenocarcinoma","Former":"Former","F":"M"}
},
{
"Subject ID":"59 Plasma",
"Sample ID":"130731dlvsa12_1",
"Factors":{"Plasma":"Plasma","Healthy":"Healthy","Former":"Current","F":"M"}
},
{
"Subject ID":"6 Plasma",
"Sample ID":"130729dlvsa11_1",
"Factors":{"Plasma":"Plasma","Healthy":"Adenocarcinoma","Former":"Former","F":"M"}
},
{
"Subject ID":"60 Plasma",
"Sample ID":"130731dlvsa14_1",
"Factors":{"Plasma":"Plasma","Healthy":"Adenocarcinoma","Former":"Former","F":"F"}
},
{
"Subject ID":"61 Plasma",
"Sample ID":"130731dlvsa16_1",
"Factors":{"Plasma":"Plasma","Healthy":"Adenosquamous","Former":"Current","F":"M"}
},
{
"Subject ID":"62 Plasma",
"Sample ID":"130731dlvsa18_1",
"Factors":{"Plasma":"Plasma","Healthy":"Adenocarcinoma","Former":"Former","F":"M"}
},
{
"Subject ID":"63 Plasma",
"Sample ID":"130731dlvsa20_1",
"Factors":{"Plasma":"Plasma","Healthy":"Healthy","Former":"Former","F":"F"}
},
{
"Subject ID":"64 Plasma",
"Sample ID":"130731dlvsa22_1",
"Factors":{"Plasma":"Plasma","Healthy":"Adenocarcinoma","Former":"Former","F":"M"}
},
{
"Subject ID":"65 Plasma",
"Sample ID":"130731dlvsa24_1",
"Factors":{"Plasma":"Plasma","Healthy":"Adenocarcinoma","Former":"Former","F":"M"}
},
{
"Subject ID":"66 Plasma",
"Sample ID":"130731dlvsa26_1",
"Factors":{"Plasma":"Plasma","Healthy":"Adenocarcinoma","Former":"Current","F":"F"}
},
{
"Subject ID":"67 Plasma",
"Sample ID":"130731dlvsa28_1",
"Factors":{"Plasma":"Plasma","Healthy":"Adenocarcinoma","Former":"Former","F":"F"}
},
{
"Subject ID":"68 Plasma",
"Sample ID":"130731dlvsa30_1",
"Factors":{"Plasma":"Plasma","Healthy":"Healthy","Former":"Current","F":"F"}
},
{
"Subject ID":"69 Plasma",
"Sample ID":"130731dlvsa32_1",
"Factors":{"Plasma":"Plasma","Healthy":"Adenocarcinoma","Former":"Former","F":"F"}
},
{
"Subject ID":"7 Plasma",
"Sample ID":"130729dlvsa13_1",
"Factors":{"Plasma":"Plasma","Healthy":"Adenocarcinoma","Former":"Current","F":"F"}
},
{
"Subject ID":"70 Plasma",
"Sample ID":"130731dlvsa34_1",
"Factors":{"Plasma":"Plasma","Healthy":"Adenocarcinoma","Former":"Former","F":"F"}
},
{
"Subject ID":"71 Plasma",
"Sample ID":"130731dlvsa36_1",
"Factors":{"Plasma":"Plasma","Healthy":"Adenocarcinoma","Former":"Former","F":"F"}
},
{
"Subject ID":"72 Plasma",
"Sample ID":"130731dlvsa38_1",
"Factors":{"Plasma":"Plasma","Healthy":"Adenocarcinoma","Former":"Former","F":"M"}
},
{
"Subject ID":"73 Plasma",
"Sample ID":"130731dlvsa40_1",
"Factors":{"Plasma":"Plasma","Healthy":"Healthy","Former":"Former","F":"F"}
},
{
"Subject ID":"74 Plasma",
"Sample ID":"130731dlvsa42_1",
"Factors":{"Plasma":"Plasma","Healthy":"Healthy","Former":"Former","F":"F"}
},
{
"Subject ID":"75 Plasma",
"Sample ID":"130731dlvsa44_1",
"Factors":{"Plasma":"Plasma","Healthy":"Adenocarcinoma","Former":"Current","F":"F"}
},
{
"Subject ID":"76 Plasma",
"Sample ID":"130731dlvsa46_1",
"Factors":{"Plasma":"Plasma","Healthy":"Healthy","Former":"Former","F":"F"}
},
{
"Subject ID":"77 Plasma",
"Sample ID":"130731dlvsa48_1",
"Factors":{"Plasma":"Plasma","Healthy":"Healthy","Former":"Former","F":"M"}
},
{
"Subject ID":"78 Plasma",
"Sample ID":"130731dlvsa50_1",
"Factors":{"Plasma":"Plasma","Healthy":"Healthy","Former":"Current","F":"M"}
},
{
"Subject ID":"79 Plasma",
"Sample ID":"130801dlvsa02_1",
"Factors":{"Plasma":"Plasma","Healthy":"Adenocarcinoma","Former":"Former","F":"F"}
},
{
"Subject ID":"8 Plasma",
"Sample ID":"130729dlvsa15_1",
"Factors":{"Plasma":"Plasma","Healthy":"Adenocarcinoma","Former":"Former","F":"M"}
},
{
"Subject ID":"80 Plasma",
"Sample ID":"130801dlvsa04_1",
"Factors":{"Plasma":"Plasma","Healthy":"Adenocarcnoma","Former":"Former","F":"F"}
},
{
"Subject ID":"81 Plasma",
"Sample ID":"130801dlvsa06_1",
"Factors":{"Plasma":"Plasma","Healthy":"Healthy","Former":"Former","F":"F"}
},
{
"Subject ID":"82 Plasma",
"Sample ID":"130801dlvsa08_1",
"Factors":{"Plasma":"Plasma","Healthy":"Adenocarcnoma","Former":"Former","F":"F"}
},
{
"Subject ID":"83 Plasma",
"Sample ID":"130801dlvsa10_1",
"Factors":{"Plasma":"Plasma","Healthy":"Adenocarcnoma","Former":"Former","F":"F"}
},
{
"Subject ID":"84 Plasma",
"Sample ID":"130801dlvsa12_1",
"Factors":{"Plasma":"Plasma","Healthy":"Healthy","Former":"Former","F":"F"}
},
{
"Subject ID":"9 Plasma",
"Sample ID":"130729dlvsa17_1",
"Factors":{"Plasma":"Plasma","Healthy":"Adenocarcinoma","Former":"Current","F":"F"}
},
{
"Subject ID":"1 Serum",
"Sample ID":"130729dlvsa02_1",
"Factors":{"Plasma":"Serum","Healthy":"Healthy","Former":"Former","F":"F"}
},
{
"Subject ID":"10 Serum",
"Sample ID":"130729dlvsa20_1",
"Factors":{"Plasma":"Serum","Healthy":"Healthy","Former":"Current","F":"M"}
},
{
"Subject ID":"12 Serum",
"Sample ID":"130729dlvsa23_1",
"Factors":{"Plasma":"Serum","Healthy":"Adenosquamous","Former":"Former","F":"M"}
},
{
"Subject ID":"13 Serum",
"Sample ID":"130729dlvsa25_1",
"Factors":{"Plasma":"Serum","Healthy":"Adenocarcinoma","Former":"Former","F":"F"}
},
{
"Subject ID":"14 Serum",
"Sample ID":"130729dlvsa27_1",
"Factors":{"Plasma":"Serum","Healthy":"Healthy","Former":"Former","F":"F"}
},
{
"Subject ID":"15 Serum",
"Sample ID":"130729dlvsa29_1",
"Factors":{"Plasma":"Serum","Healthy":"Adenocarcinoma","Former":"Current","F":"F"}
},
{
"Subject ID":"16 Serum",
"Sample ID":"130729dlvsa31_2",
"Factors":{"Plasma":"Serum","Healthy":"Adenocarcinoma","Former":"Current","F":"M"}
},
{
"Subject ID":"17 Serum",
"Sample ID":"130729dlvsa33_2",
"Factors":{"Plasma":"Serum","Healthy":"Healthy","Former":"Current","F":"F"}
},
{
"Subject ID":"18 Serum",
"Sample ID":"130729dlvsa35_2",
"Factors":{"Plasma":"Serum","Healthy":"Healthy","Former":"Former","F":"F"}
},
{
"Subject ID":"19 Serum",
"Sample ID":"130729dlvsa37_2",
"Factors":{"Plasma":"Serum","Healthy":"Adenocarcinoma","Former":"Current","F":"M"}
},
{
"Subject ID":"2 Serum",
"Sample ID":"130729dlvsa04_1",
"Factors":{"Plasma":"Serum","Healthy":"Healthy","Former":"Former","F":"M"}
},
{
"Subject ID":"20 Serum",
"Sample ID":"130729dlvsa39_2",
"Factors":{"Plasma":"Serum","Healthy":"Adenosquamous","Former":"Current","F":"F"}
},
{
"Subject ID":"21 Serum",
"Sample ID":"130729dlvsa41_2",
"Factors":{"Plasma":"Serum","Healthy":"Healthy","Former":"Current","F":"F"}
},
{
"Subject ID":"22 Serum",
"Sample ID":"130729dlvsa43_3",
"Factors":{"Plasma":"Serum","Healthy":"Adenocarcinoma","Former":"Former","F":"F"}
},
{
"Subject ID":"23 Serum",
"Sample ID":"130729dlvsa45_3",
"Factors":{"Plasma":"Serum","Healthy":"Healthy","Former":"Current","F":"F"}
},
{
"Subject ID":"24 Serum",
"Sample ID":"130729dlvsa47_3",
"Factors":{"Plasma":"Serum","Healthy":"Adenocarcinoma","Former":"Current","F":"F"}
},
{
"Subject ID":"25 Serum",
"Sample ID":"130729dlvsa49_2",
"Factors":{"Plasma":"Serum","Healthy":"Adenocarcinoma","Former":"Current","F":"F"}
},
{
"Subject ID":"27 Serum",
"Sample ID":"130730dlvsa02_2",
"Factors":{"Plasma":"Serum","Healthy":"Adenocarcinoma","Former":"Former","F":"F"}
},
{
"Subject ID":"28 Serum",
"Sample ID":"130730dlvsa04_2",
"Factors":{"Plasma":"Serum","Healthy":"Adenocarcinoma","Former":"Former","F":"F"}
},
{
"Subject ID":"29 Serum",
"Sample ID":"130730dlvsa06_2",
"Factors":{"Plasma":"Serum","Healthy":"Adenocarcinoma","Former":"Former","F":"M"}
},
{
"Subject ID":"3 Serum",
"Sample ID":"130729dlvsa06_1",
"Factors":{"Plasma":"Serum","Healthy":"Adenocarcinoma","Former":"Former","F":"F"}
},
{
"Subject ID":"30 Serum",
"Sample ID":"130730dlvsa08_2",
"Factors":{"Plasma":"Serum","Healthy":"Adenocarcinoma","Former":"Former","F":"F"}
},
{
"Subject ID":"31 Serum",
"Sample ID":"130730dlvsa10_1",
"Factors":{"Plasma":"Serum","Healthy":"Healthy","Former":"Former","F":"M"}
},
{
"Subject ID":"32 Serum",
"Sample ID":"130730dlvsa12_1",
"Factors":{"Plasma":"Serum","Healthy":"Healthy","Former":"Former","F":"M"}
},
{
"Subject ID":"33 Serum",
"Sample ID":"130730dlvsa14_1",
"Factors":{"Plasma":"Serum","Healthy":"Adenocarcinoma","Former":"Current","F":"M"}
},
{
"Subject ID":"34 Serum",
"Sample ID":"130730dlvsa15_1",
"Factors":{"Plasma":"Serum","Healthy":"Adenocarcinoma","Former":"Former","F":"F"}
},
{
"Subject ID":"35 Serum",
"Sample ID":"130730dlvsa17_1",
"Factors":{"Plasma":"Serum","Healthy":"Adenocarcinoma","Former":"Former","F":"F"}
},
{
"Subject ID":"36 Serum",
"Sample ID":"130730dlvsa19_1",
"Factors":{"Plasma":"Serum","Healthy":"Adenocarcinoma","Former":"Former","F":"F"}
},
{
"Subject ID":"37 Serum",
"Sample ID":"130730dlvsa21_1",
"Factors":{"Plasma":"Serum","Healthy":"Adenocarcinoma","Former":"Former","F":"M"}
},
{
"Subject ID":"38 Serum",
"Sample ID":"130730dlvsa23_1",
"Factors":{"Plasma":"Serum","Healthy":"Healthy","Former":"Former","F":"F"}
},
{
"Subject ID":"39 Serum",
"Sample ID":"130730dlvsa25_1",
"Factors":{"Plasma":"Serum","Healthy":"Healthy","Former":"Former","F":"M"}
},
{
"Subject ID":"4 Serum",
"Sample ID":"130729dlvsa08_1",
"Factors":{"Plasma":"Serum","Healthy":"Adenocarcinoma","Former":"Former","F":"F"}
},
{
"Subject ID":"40 Serum",
"Sample ID":"130730dlvsa27_1",
"Factors":{"Plasma":"Serum","Healthy":"Adenocarcinoma","Former":"Former","F":"F"}
},
{
"Subject ID":"41 Serum",
"Sample ID":"130730dlvsa29_1",
"Factors":{"Plasma":"Serum","Healthy":"Adenocarcinoma","Former":"Current","F":"F"}
},
{
"Subject ID":"42 Serum",
"Sample ID":"130730dlvsa31_1",
"Factors":{"Plasma":"Serum","Healthy":"Healthy","Former":"Former","F":"F"}
},
{
"Subject ID":"44 Serum",
"Sample ID":"130730dlvsa34_1",
"Factors":{"Plasma":"Serum","Healthy":"Adenocarcinoma","Former":"Former","F":"M"}
},
{
"Subject ID":"45 Serum",
"Sample ID":"130730dlvsa36_1",
"Factors":{"Plasma":"Serum","Healthy":"Adenocarcinoma","Former":"Former","F":"M"}
},
{
"Subject ID":"47 Serum",
"Sample ID":"130730dlvsa39_3",
"Factors":{"Plasma":"Serum","Healthy":"Healthy","Former":"Current","F":"F"}
},
{
"Subject ID":"48 Serum",
"Sample ID":"130730dlvsa41_1",
"Factors":{"Plasma":"Serum","Healthy":"Healthy","Former":"Former","F":"F"}
},
{
"Subject ID":"49 Serum",
"Sample ID":"130730dlvsa43_1",
"Factors":{"Plasma":"Serum","Healthy":"Healthy","Former":"Former","F":"M"}
},
{
"Subject ID":"5 Serum",
"Sample ID":"130729dlvsa10_1",
"Factors":{"Plasma":"Serum","Healthy":"Adenocarcnoma","Former":"Former","F":"M"}
},
{
"Subject ID":"50 Serum",
"Sample ID":"130730dlvsa45_1",
"Factors":{"Plasma":"Serum","Healthy":"Adenocarcnoma","Former":"Former","F":"M"}
},
{
"Subject ID":"51 Serum",
"Sample ID":"130730dlvsa47_1",
"Factors":{"Plasma":"Serum","Healthy":"Adenocarcinoma","Former":"Former","F":"F"}
},
{
"Subject ID":"52 Serum",
"Sample ID":"130730dlvsa49_1",
"Factors":{"Plasma":"Serum","Healthy":"Healthy","Former":"Former","F":"M"}
},
{
"Subject ID":"53 Serum",
"Sample ID":"130731dlvsa01_1",
"Factors":{"Plasma":"Serum","Healthy":"Healthy","Former":"Current","F":"M"}
},
{
"Subject ID":"54 Serum",
"Sample ID":"130731dlvsa03_1",
"Factors":{"Plasma":"Serum","Healthy":"Adenocarcinoma","Former":"Former","F":"F"}
},
{
"Subject ID":"55 Serum",
"Sample ID":"130731dlvsa05_1",
"Factors":{"Plasma":"Serum","Healthy":"Healthy","Former":"Former","F":"F"}
},
{
"Subject ID":"56 Serum",
"Sample ID":"130731dlvsa07_1",
"Factors":{"Plasma":"Serum","Healthy":"Healthy","Former":"Former","F":"F"}
},
{
"Subject ID":"57 Serum",
"Sample ID":"130731dlvsa09_1",
"Factors":{"Plasma":"Serum","Healthy":"Healthy","Former":"Current","F":"F"}
},
{
"Subject ID":"58 Serum",
"Sample ID":"130731dlvsa11_1",
"Factors":{"Plasma":"Serum","Healthy":"Adenocarcinoma","Former":"Former","F":"M"}
},
{
"Subject ID":"59 Serum",
"Sample ID":"130731dlvsa13_1",
"Factors":{"Plasma":"Serum","Healthy":"Healthy","Former":"Current","F":"M"}
},
{
"Subject ID":"6 Serum",
"Sample ID":"130729dlvsa12_1",
"Factors":{"Plasma":"Serum","Healthy":"Adenocarcinoma","Former":"Former","F":"M"}
},
{
"Subject ID":"60 Serum",
"Sample ID":"130731dlvsa15_1",
"Factors":{"Plasma":"Serum","Healthy":"Adenocarcinoma","Former":"Former","F":"F"}
},
{
"Subject ID":"61 Serum",
"Sample ID":"130731dlvsa17_1",
"Factors":{"Plasma":"Serum","Healthy":"Adenosquamous","Former":"Current","F":"M"}
},
{
"Subject ID":"62 Serum",
"Sample ID":"130731dlvsa19_1",
"Factors":{"Plasma":"Serum","Healthy":"Adenocarcinoma","Former":"Former","F":"M"}
},
{
"Subject ID":"63 Serum",
"Sample ID":"130731dlvsa21_1",
"Factors":{"Plasma":"Serum","Healthy":"Healthy","Former":"Former","F":"F"}
},
{
"Subject ID":"64 Serum",
"Sample ID":"130731dlvsa23_1",
"Factors":{"Plasma":"Serum","Healthy":"Adenocarcinoma","Former":"Current","F":"M"}
},
{
"Subject ID":"65 Serum",
"Sample ID":"130731dlvsa25_1",
"Factors":{"Plasma":"Serum","Healthy":"Adenocarcinoma","Former":"Former","F":"M"}
},
{
"Subject ID":"66 Serum",
"Sample ID":"130731dlvsa27_1",
"Factors":{"Plasma":"Serum","Healthy":"Adenocarcinoma","Former":"Current","F":"F"}
},
{
"Subject ID":"67 Serum",
"Sample ID":"130731dlvsa29_1",
"Factors":{"Plasma":"Serum","Healthy":"Adenocarcinoma","Former":"Former","F":"F"}
},
{
"Subject ID":"68 Serum",
"Sample ID":"130731dlvsa31_1",
"Factors":{"Plasma":"Serum","Healthy":"Healthy","Former":"Current","F":"F"}
},
{
"Subject ID":"69 Serum",
"Sample ID":"130731dlvsa33_1",
"Factors":{"Plasma":"Serum","Healthy":"Adenocarcinoma","Former":"Former","F":"F"}
},
{
"Subject ID":"7 Serum",
"Sample ID":"130729dlvsa14_1",
"Factors":{"Plasma":"Serum","Healthy":"Adenocarcinoma","Former":"Current","F":"F"}
},
{
"Subject ID":"70 Serum",
"Sample ID":"130731dlvsa35_1",
"Factors":{"Plasma":"Serum","Healthy":"Adenocarcinoma","Former":"Former","F":"F"}
},
{
"Subject ID":"71 Serum",
"Sample ID":"130731dlvsa37_1",
"Factors":{"Plasma":"Serum","Healthy":"Adenocarcinoma","Former":"Former","F":"F"}
},
{
"Subject ID":"72 Serum",
"Sample ID":"130731dlvsa39_1",
"Factors":{"Plasma":"Serum","Healthy":"Adenocarcinoma","Former":"Former","F":"M"}
},
{
"Subject ID":"73 Serum",
"Sample ID":"130731dlvsa41_1",
"Factors":{"Plasma":"Serum","Healthy":"Healthy","Former":"Former","F":"F"}
},
{
"Subject ID":"74 Serum",
"Sample ID":"130731dlvsa43_1",
"Factors":{"Plasma":"Serum","Healthy":"Healthy","Former":"Former","F":"F"}
},
{
"Subject ID":"75 Serum",
"Sample ID":"130731dlvsa45_1",
"Factors":{"Plasma":"Serum","Healthy":"Adenocarcinoma","Former":"Current","F":"F"}
},
{
"Subject ID":"76 Serum",
"Sample ID":"130731dlvsa47_1",
"Factors":{"Plasma":"Serum","Healthy":"Healthy","Former":"Former","F":"F"}
},
{
"Subject ID":"77 Serum",
"Sample ID":"130731dlvsa49_1",
"Factors":{"Plasma":"Serum","Healthy":"Healthy","Former":"Former","F":"M"}
},
{
"Subject ID":"78 Serum",
"Sample ID":"130801dlvsa01_1",
"Factors":{"Plasma":"Serum","Healthy":"Healthy","Former":"Current","F":"M"}
},
{
"Subject ID":"79 Serum",
"Sample ID":"130801dlvsa03_1",
"Factors":{"Plasma":"Serum","Healthy":"Adenocarcinoma","Former":"Former","F":"F"}
},
{
"Subject ID":"8 Serum",
"Sample ID":"130729dlvsa16_1",
"Factors":{"Plasma":"Serum","Healthy":"Adenocarcinoma","Former":"Former","F":"M"}
},
{
"Subject ID":"80 Serum",
"Sample ID":"130801dlvsa05_1",
"Factors":{"Plasma":"Serum","Healthy":"Adenocarcnoma","Former":"Former","F":"F"}
},
{
"Subject ID":"81 Serum",
"Sample ID":"130801dlvsa07_1",
"Factors":{"Plasma":"Serum","Healthy":"Healthy","Former":"Former","F":"F"}
},
{
"Subject ID":"82 Serum",
"Sample ID":"130801dlvsa09_1",
"Factors":{"Plasma":"Serum","Healthy":"Adenocarcinoma","Former":"Former","F":"F"}
},
{
"Subject ID":"83 Serum",
"Sample ID":"130801dlvsa11_1",
"Factors":{"Plasma":"Serum","Healthy":"Adenocarcinoma","Former":"Former","F":"F"}
},
{
"Subject ID":"84 Serum",
"Sample ID":"130801dlvsa13_1",
"Factors":{"Plasma":"Serum","Healthy":"Healthy","Former":"Former","F":"F"}
},
{
"Subject ID":"9 Serum",
"Sample ID":"130729dlvsa18_1",
"Factors":{"Plasma":"Serum","Healthy":"Adenocarcinoma","Former":"Current","F":"F"}
},
{
"Subject ID":"RS15",
"Sample ID":"130801dlvsa28_1",
"Factors":{"Plasma":"Plasma","Healthy":"NA","Former":"NA","F":"NA"}
},
{
"Subject ID":"RS14",
"Sample ID":"130801dlvsa27_1",
"Factors":{"Plasma":"Plasma","Healthy":"NA","Former":"NA","F":"NA"}
},
{
"Subject ID":"RS13",
"Sample ID":"130801dlvsa26_1",
"Factors":{"Plasma":"Plasma","Healthy":"NA","Former":"NA","F":"NA"}
},
{
"Subject ID":"RS12",
"Sample ID":"130801dlvsa25_1",
"Factors":{"Plasma":"Plasma","Healthy":"NA","Former":"NA","F":"NA"}
},
{
"Subject ID":"RS11",
"Sample ID":"130801dlvsa24_1",
"Factors":{"Plasma":"Plasma","Healthy":"NA","Former":"NA","F":"NA"}
},
{
"Subject ID":"RS10",
"Sample ID":"130801dlvsa23_1",
"Factors":{"Plasma":"Plasma","Healthy":"NA","Former":"NA","F":"NA"}
},
{
"Subject ID":"RS9",
"Sample ID":"130801dlvsa22_1",
"Factors":{"Plasma":"Plasma","Healthy":"NA","Former":"NA","F":"NA"}
},
{
"Subject ID":"RS8",
"Sample ID":"130801dlvsa21_1",
"Factors":{"Plasma":"Plasma","Healthy":"NA","Former":"NA","F":"NA"}
},
{
"Subject ID":"RS7",
"Sample ID":"130801dlvsa20_1",
"Factors":{"Plasma":"Plasma","Healthy":"NA","Former":"NA","F":"NA"}
},
{
"Subject ID":"RS6",
"Sample ID":"130801dlvsa19_2",
"Factors":{"Plasma":"Plasma","Healthy":"NA","Former":"NA","F":"NA"}
},
{
"Subject ID":"RS5",
"Sample ID":"130801dlvsa18_2",
"Factors":{"Plasma":"Plasma","Healthy":"NA","Former":"NA","F":"NA"}
},
{
"Subject ID":"RS4",
"Sample ID":"130801dlvsa17_2",
"Factors":{"Plasma":"Plasma","Healthy":"NA","Former":"NA","F":"NA"}
},
{
"Subject ID":"RS3",
"Sample ID":"130801dlvsa16_1",
"Factors":{"Plasma":"Plasma","Healthy":"NA","Former":"NA","F":"NA"}
},
{
"Subject ID":"RS2",
"Sample ID":"130801dlvsa15_1",
"Factors":{"Plasma":"Plasma","Healthy":"NA","Former":"NA","F":"NA"}
},
{
"Subject ID":"RS1",
"Sample ID":"130801dlvsa14_1",
"Factors":{"Plasma":"Plasma","Healthy":"NA","Former":"NA","F":"NA"}
},
{
"Subject ID":"RS16",
"Sample ID":"130801dlvsa29_1",
"Factors":{"Plasma":"Plasma","Healthy":"NA","Former":"NA","F":"NA"}
},
{
"Subject ID":"RS17",
"Sample ID":"130801dlvsa30_2",
"Factors":{"Plasma":"Plasma","Healthy":"NA","Former":"NA","F":"NA"}
},
{
"Subject ID":"RS18",
"Sample ID":"130801dlvsa31_1",
"Factors":{"Plasma":"Plasma","Healthy":"NA","Former":"NA","F":"NA"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"Blood samples (serum and plasma) were collected from NSCLC adenocarcinoma and control subjects with patient consent using approved IRB protocols (LC001 for cancer cases and LC002 for control cases).","COLLECTION_PROTOCOL_FILENAME":"Cancer_Epidemiol_Biomarkers_Prev-2015-Fahrmann-1716-23.pdf","SAMPLE_TYPE":"Blood"},

"TREATMENT":{"TREATMENT_SUMMARY":"Subjects were recruited over a 4-year period (2010–2014) from the UC Davis Medical Center and Cancer Center Clinics. All subjects were diagnosed with NSCLC adenocarcinoma before specimen collection. The control population was heavily recruited from spouses and family members accompanying a lung cancer patient to their clinic to maintain as much of a similar environment and life styles, especially diet and smoking history, as possible. Cases were frequency matched with controls for gender, age, and smoking history. Only cases diagnosed with NSCLC adenocarcinoma were used in these studies. Fasting status was not controlled for as individuals were recruited upon their arrival to the clinic. The first set (ADC1) used for biomarker development consisted of serum and plasma samples obtained from 52 stages I–IV NSCLC adenocarcinoma patients (52 plasma and 49 serum), and 31 healthy controls (31 pairs of serum and plasma) for a total of 163 samples. This set was regarded as the training set for biomarker discovery and classifier development. A second, independent case–control study (ADC2) consisting of serum and plasma samples collected from 43 stage I–IV NSCLC adenocarcinoma patients and 43 healthy controls (total 172 samples) was used as an independent test set for biomarker evaluation.","TREATMENT_PROTOCOL_FILENAME":"Cancer_Epidemiol_Biomarkers_Prev-2015-Fahrmann-1716-23.pdf"},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"1. Switch on bath to pre-cool at –20°C (±2°C validity temperature range) 2. Gently rotate or aspirate the blood samples for about 10s to obtain a homogenised sample. 3. Aliquot 30μl of plasma sample to a 1.0 mL extraction solution. The extraction solution has to be prechilled using the ThermoElectron Neslab RTE 740 cooling bath set to -20°C. 4. Vortex the sample for about 10s and shake for 5 min at 4°C using the Orbital Mixing Chilling/Heating Plate. If you are using more than one sample, keep the rest of the sample on ice (chilled at <0°C with sodium chloride). 5. Centrifuge samples for 2min at 14000 rcf using the centrifuge Eppendorf 5415 D. 6. Aliquot two 450μL portions of the supernatant. One for analysis and one for a backup sample. Store the backup aliquot in -20°C freezer. 7. Evaporate one 450μL aliquots of the sample in the Labconco Centrivap cold trap concentrator to complete dryness. 8. The dried aliquot is then re-suspended with 450 μL 50% acetonitrile (degassed as given above). 9. Centrifuged for 2 min at 14000 rcf using the centrifuge Eppendorf 5415. 10. Remove supernatant to a new Eppendorf tube. 11. Evaporate the supernatant to dryness in the Labconco Centrivap cold trap concentrator. 12. Submit to derivatization.","SAMPLEPREP_PROTOCOL_FILENAME":"SOP_blood-GCTOF-11082012.pdf"},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_TYPE":"GC","INSTRUMENT_NAME":"Agilent 6890N","COLUMN_NAME":"Restek Corporation Rtx-5Sil MS","FLOW_RATE":"1 ml/min","COLUMN_TEMPERATURE":"50 - 330°C","METHODS_FILENAME":"Data_Dictionary_Fiehn_laboratory_GCTOF_MS_primary_metabolism_10-15-2013_general.pdf","COLUMN_PRESSURE":"7.7 PSI (initial condition)","INJECTION_TEMPERATURE":"50°C ramped to 250°C by 12°C/s","SAMPLE_INJECTION":"0.5µl","OVEN_TEMPERATURE":"50°C for 1 min, then ramped at 20°C/min to 330°C, held constant for 5 min","TRANSFERLINE_TEMPERATURE":"230°C","WASHING_BUFFER":"Ethyl Acetate","SAMPLE_LOOP_SIZE":"30 m length x 0.25 mm internal diameter","RANDOMIZATION_ORDER":"Excel generated"},

"ANALYSIS":{"ANALYSIS_TYPE":"MS","SOFTWARE_VERSION":"ChromaTOF","DATA_FORMAT":".peg, .txt, .cdf"},

"MS":{"MS_COMMENTS":"-","INSTRUMENT_NAME":"Leco GC-TOF","INSTRUMENT_TYPE":"GC-TOF","MS_TYPE":"EI","ION_MODE":"POSITIVE","ION_SOURCE_TEMPERATURE":"250°C","IONIZATION_ENERGY":"70eV","MASS_ACCURACY":"Nominal","SPRAY_VOLTAGE":"250°C","SCAN_RANGE_MOVERZ":"85-500","SCANNING_CYCLE":"17 Hz","SKIMMER_VOLTAGE":"1850 V"},

"MS_METABOLITE_DATA":{
"Units":"peak area",

"Data":[false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false,false],

"Metabolites":[{"Metabolite":"xylose","retention index":"543056","quantified m/z":"217","PubChem ID":"","KEGG ID":""},{"Metabolite":"xylitol","retention index":"566893","quantified m/z":"217","PubChem ID":"6912","KEGG ID":"C00379"},{"Metabolite":"xanthine","retention index":"702391","quantified m/z":"353","PubChem ID":"1188","KEGG ID":"C00385"},{"Metabolite":"valine","retention index":"309905","quantified m/z":"144","PubChem ID":"6287","KEGG ID":"C00183"},{"Metabolite":"uridine","retention index":"856953","quantified m/z":"258","PubChem ID":"6029","KEGG ID":"C00299"},{"Metabolite":"uric acid","retention index":"730534","quantified m/z":"441","PubChem ID":"1175","KEGG ID":"C00366"},{"Metabolite":"urea","retention index":"337230","quantified m/z":"171","PubChem ID":"","KEGG ID":""},{"Metabolite":"tyrosine","retention index":"670802","quantified m/z":"218","PubChem ID":"6057","KEGG ID":"C00082"},{"Metabolite":"tryptophan","retention index":"781209","quantified m/z":"202","PubChem ID":"6305","KEGG ID":"C00078"},{"Metabolite":"trihydroxypyrazine NIST","retention index":"505411","quantified m/z":"344","PubChem ID":"20221599","KEGG ID":""},{"Metabolite":"trans-4-hydroxyproline","retention index":"460567","quantified m/z":"158","PubChem ID":"5810","KEGG ID":"C01157"},{"Metabolite":"tocopherol alpha","retention index":"1067178","quantified m/z":"237","PubChem ID":"14985","KEGG ID":"C02477"},{"Metabolite":"threonine","retention index":"410027","quantified m/z":"117","PubChem ID":"6288","KEGG ID":"C00188"},{"Metabolite":"threonic acid","retention index":"497167","quantified m/z":"292","PubChem ID":"439535","KEGG ID":"C01620"},{"Metabolite":"threitol","retention index":"467314","quantified m/z":"217","PubChem ID":"169019","KEGG ID":""},{"Metabolite":"taurine","retention index":"556913","quantified m/z":"326","PubChem ID":"1123","KEGG ID":"C00245"},{"Metabolite":"tagatose","retention index":"632392","quantified m/z":"307","PubChem ID":"","KEGG ID":""},{"Metabolite":"sucrose","retention index":"916949","quantified m/z":"271","PubChem ID":"5988","KEGG ID":"C00089"},{"Metabolite":"succinic acid","retention index":"370724","quantified m/z":"247","PubChem ID":"","KEGG ID":""},{"Metabolite":"stigmasterol","retention index":"1110434","quantified m/z":"159","PubChem ID":"5280794","KEGG ID":"C05442"},{"Metabolite":"stearic acid","retention index":"787358","quantified m/z":"117","PubChem ID":"5281","KEGG ID":"C01530"},{"Metabolite":"sorbitol","retention index":"669361","quantified m/z":"319","PubChem ID":"5780","KEGG ID":"C00794"},{"Metabolite":"shikimic acid","retention index":"609587","quantified m/z":"204","PubChem ID":"","KEGG ID":""},{"Metabolite":"serine","retention index":"391397","quantified m/z":"204","PubChem ID":"5951","KEGG ID":"C00065"},{"Metabolite":"salicylic acid","retention index":"480445","quantified m/z":"267","PubChem ID":"338","KEGG ID":"C00805"},{"Metabolite":"salicylaldehyde","retention index":"406706","quantified m/z":"193","PubChem ID":"6998","KEGG ID":"C06202"},{"Metabolite":"saccharic acid","retention index":"699250","quantified m/z":"333","PubChem ID":"33037","KEGG ID":"C00818"},{"Metabolite":"ribitol","retention index":"575571","quantified m/z":"217","PubChem ID":"827","KEGG ID":"C00474"},{"Metabolite":"quinic acid","retention index":"634218","quantified m/z":"255","PubChem ID":"6508","KEGG ID":"C00296"},{"Metabolite":"pyruvic acid","retention index":"208709","quantified m/z":"174","PubChem ID":"","KEGG ID":""},{"Metabolite":"pyrophosphate","retention index":"327474","quantified m/z":"110","PubChem ID":"1023","KEGG ID":"C0013"},{"Metabolite":"pseudo uridine","retention index":"813744","quantified m/z":"217","PubChem ID":"15047","KEGG ID":"C02067"},{"Metabolite":"proline","retention index":"364232","quantified m/z":"142","PubChem ID":"145742","KEGG ID":"C00148"},{"Metabolite":"pipecolic acid","retention index":"404019","quantified m/z":"156","PubChem ID":"","KEGG ID":""},{"Metabolite":"phosphoethanolamine","retention index":"604454","quantified m/z":"100","PubChem ID":"1015","KEGG ID":"C00346"},{"Metabolite":"phenylethylamine","retention index":"512521","quantified m/z":"174","PubChem ID":"1001","KEGG ID":"C05332"},{"Metabolite":"phenylalanine","retention index":"537502","quantified m/z":"218","PubChem ID":"6140","KEGG ID":"C00079"},{"Metabolite":"pelargonic acid","retention index":"399163","quantified m/z":"117","PubChem ID":"8158","KEGG ID":"C01601"},{"Metabolite":"paracetamol","retention index":"538566","quantified m/z":"206","PubChem ID":"1983","KEGG ID":"C06804"},{"Metabolite":"parabanic acid NIST","retention index":"464937","quantified m/z":"100","PubChem ID":"67126","KEGG ID":"C00802"},{"Metabolite":"palmitoleic acid","retention index":"704757","quantified m/z":"129","PubChem ID":"445638","KEGG ID":"C08362"},{"Metabolite":"palmitic acid","retention index":"713542","quantified m/z":"313","PubChem ID":"985","KEGG ID":"C00249"},{"Metabolite":"p-cresol","retention index":"280634","quantified m/z":"165","PubChem ID":"","KEGG ID":""},{"Metabolite":"oxoproline","retention index":"489576","quantified m/z":"156","PubChem ID":"7405","KEGG ID":"C01879"},{"Metabolite":"oxalic acid","retention index":"259625","quantified m/z":"147","PubChem ID":"971","KEGG ID":"C00209"},{"Metabolite":"ornithine","retention index":"618525","quantified m/z":"142","PubChem ID":"6262","KEGG ID":"C00077"},{"Metabolite":"oleic acid","retention index":"780799","quantified m/z":"339","PubChem ID":"5282749","KEGG ID":"C01712"},{"Metabolite":"octadecanol","retention index":"755073","quantified m/z":"327","PubChem ID":"8221","KEGG ID":"D01924"},{"Metabolite":"nicotinic acid","retention index":"353863","quantified m/z":"180","PubChem ID":"","KEGG ID":""},{"Metabolite":"naproxen","retention index":"736205","quantified m/z":"185","PubChem ID":"1302","KEGG ID":"C01517"},{"Metabolite":"N-methylalanine","retention 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