{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST000586","ANALYSIS_ID":"AN000901","VERSION":"1","CREATED_ON":"April 11, 2017, 1:51 pm"},

"PROJECT":{"PROJECT_TITLE":"Methods for improved identification and quantification in GC-MS-based metabolomic profiling of human plasma","PROJECT_TYPE":"GC-MS non targeted qualitative analysis","PROJECT_SUMMARY":"The field of metabolomics as applied to human disease and health is rapidly expanding. However, studies reporting experiences with quality-control and method validation are lacking. In this study, we sought to identify and modify steps in GC-MS-based metabolomic profiling of human plasma that could influence metabolite identification and quantification. Our experimental design included two studies: 1) the limiting-dilution study, which investigated the effects of dilution on analyte identification and quantification, and 2) the concentration-specific study, which compared the optimal plasma extract volume established in the first study with the volume used in the current institutional protocol. We confirmed that contaminants, concentration, intra- and inter-experiment variability are major factors influencing metabolite identification and quantification. In addition, we established methods for improved metabolite identification and quantification, which were summarized to provide recommendations for experimental design of GC-MS-based profiling of human plasma.","INSTITUTE":"Duke University","DEPARTMENT":"Duke Molecular Physiology Institute","LAST_NAME":"Wang","FIRST_NAME":"Hanghang","ADDRESS":"300 North Duke Street, Durham, NC, 27701, USA","EMAIL":"hanghang.wang@duke.edu","PHONE":"+1 919 884 0025","FUNDING_SOURCE":"U.S. Department of Health & Human Services, National Institutes of Health (NIH) - T32HL007101; Thoracic Surgery Foundation for Research and Education (TSFRE) - Braunwald Fellowship"},

"STUDY":{"STUDY_TITLE":"Evaluation of specific concentrations for use in experimental protocol","STUDY_TYPE":"GC-MS non-targeted metabolomic profiling","STUDY_SUMMARY":"This study evaluated specific plasma concentrations and compared the optimal plasma extract volume established in the first study (Effects of dilution on analyte identification and quantification) with the volume previously used in the current institutional protocol. The findings of this study lead to recommendations for experimental design in GC-MS-based metabolomic profiling of human plasma.","INSTITUTE":"Duke University","DEPARTMENT":"Duke Molecular Physiology Institute","LAST_NAME":"Wang","FIRST_NAME":"Hanghang","ADDRESS":"300 North Duke Street, Durham, NC, 27701, USA","EMAIL":"hanghang.wang@duke.edu","PHONE":"+1 919 884 0025","NUM_GROUPS":"10"},

"SUBJECT":{"SUBJECT_TYPE":"Human","SUBJECT_SPECIES":"Homo sapiens","TAXONOMY_ID":"9606","AGE_OR_AGE_RANGE":"60","GENDER":"male","HUMAN_RACE":"Caucasian"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"-",
"Sample ID":"0A",
"Factors":{"Plasma Volume":"0 uL"}
},
{
"Subject ID":"-",
"Sample ID":"0B",
"Factors":{"Plasma Volume":"0 uL"}
},
{
"Subject ID":"-",
"Sample ID":"150A",
"Factors":{"Plasma Volume":"150 uL"}
},
{
"Subject ID":"-",
"Sample ID":"150B",
"Factors":{"Plasma Volume":"150 uL"}
},
{
"Subject ID":"-",
"Sample ID":"150C",
"Factors":{"Plasma Volume":"150 uL"}
},
{
"Subject ID":"-",
"Sample ID":"150D",
"Factors":{"Plasma Volume":"150 uL"}
},
{
"Subject ID":"-",
"Sample ID":"150E",
"Factors":{"Plasma Volume":"150 uL"}
},
{
"Subject ID":"-",
"Sample ID":"150F",
"Factors":{"Plasma Volume":"150 uL"}
},
{
"Subject ID":"-",
"Sample ID":"150G",
"Factors":{"Plasma Volume":"150 uL"}
},
{
"Subject ID":"-",
"Sample ID":"150H",
"Factors":{"Plasma Volume":"150 uL"}
},
{
"Subject ID":"-",
"Sample ID":"150I",
"Factors":{"Plasma Volume":"150 uL"}
},
{
"Subject ID":"-",
"Sample ID":"150J",
"Factors":{"Plasma Volume":"150 uL"}
},
{
"Subject ID":"-",
"Sample ID":"150K",
"Factors":{"Plasma Volume":"150 uL"}
},
{
"Subject ID":"-",
"Sample ID":"150L",
"Factors":{"Plasma Volume":"150 uL"}
},
{
"Subject ID":"-",
"Sample ID":"150M",
"Factors":{"Plasma Volume":"150 uL"}
},
{
"Subject ID":"-",
"Sample ID":"150N",
"Factors":{"Plasma Volume":"150 uL"}
},
{
"Subject ID":"-",
"Sample ID":"150O",
"Factors":{"Plasma Volume":"150 uL"}
},
{
"Subject ID":"-",
"Sample ID":"700A",
"Factors":{"Plasma Volume":"700 uL"}
},
{
"Subject ID":"-",
"Sample ID":"700B",
"Factors":{"Plasma Volume":"700 uL"}
},
{
"Subject ID":"-",
"Sample ID":"700C",
"Factors":{"Plasma Volume":"700 uL"}
},
{
"Subject ID":"-",
"Sample ID":"700D",
"Factors":{"Plasma Volume":"700 uL"}
},
{
"Subject ID":"-",
"Sample ID":"700E",
"Factors":{"Plasma Volume":"700 uL"}
},
{
"Subject ID":"-",
"Sample ID":"700F",
"Factors":{"Plasma Volume":"700 uL"}
},
{
"Subject ID":"-",
"Sample ID":"700G",
"Factors":{"Plasma Volume":"700 uL"}
},
{
"Subject ID":"-",
"Sample ID":"700H",
"Factors":{"Plasma Volume":"700 uL"}
},
{
"Subject ID":"-",
"Sample ID":"700I",
"Factors":{"Plasma Volume":"700 uL"}
},
{
"Subject ID":"-",
"Sample ID":"700J",
"Factors":{"Plasma Volume":"700 uL"}
},
{
"Subject ID":"-",
"Sample ID":"700K",
"Factors":{"Plasma Volume":"700 uL"}
},
{
"Subject ID":"-",
"Sample ID":"700L",
"Factors":{"Plasma Volume":"700 uL"}
},
{
"Subject ID":"-",
"Sample ID":"700M",
"Factors":{"Plasma Volume":"700 uL"}
},
{
"Subject ID":"-",
"Sample ID":"700N",
"Factors":{"Plasma Volume":"700 uL"}
},
{
"Subject ID":"-",
"Sample ID":"700O",
"Factors":{"Plasma Volume":"700 uL"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"Plasma from blood drawn intravenously","SAMPLE_TYPE":"Blood","COLLECTION_METHOD":"IV","ADDITIVES":"EDTA","BLOOD_SERUM_OR_PLASMA":"Plasma"},

"TREATMENT":{"TREATMENT_SUMMARY":"no treatment"},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"Protein precipitation and drying followed by derivatization via methoxyamine and MSTFA","EXTRACTION_METHOD":"Protein precipitation","SAMPLE_DERIVATIZATION":"18 mg/mL methoxyamine hydrochloride in pyridine for 30 min at 50°C, followed by trimethylsilylation with N-methyl-N- (trimethylsilyl)trifluoroacetamide (MSTFA) for 30 min at 50°C","SAMPLE_SPIKING":"retention-time-lock internal standard of perdeuterated myristic acid"},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_SUMMARY":"GC/MS methods follow previous studies using a 6890 N GC connected to a 5975B Inert single quadrupole MS (Agilent Technologies, Santa Clara, CA) (Bonikos et al. 1975; Fiehn 2008; Kind et al. 2009). The two wall-coated, open-tubular GC columns connected in series are both from J&W/Agilent (part 122–5512), DB5-MS, 15 meters in length, 0.25 mm in diameter, with an 0.25-l m luminal film. Positive ions generated with conventional electron-ionization at 70 eV are scanned broadly from 600 to 50 m/z in the detector throughout the 45 min cycle time.","CHROMATOGRAPHY_TYPE":"GC","INSTRUMENT_NAME":"Agilent 6890N","COLUMN_NAME":"Agilent DB5-MS (15m × 0.25mm, 0.25um)","FLOW_RATE":"2.0 mL/min","TIME_PROGRAM":"initial GC oven temperature of 60°C increased at 10°C/min to a final temperature of 325°C"},

"ANALYSIS":{"ANALYSIS_TYPE":"MS"},

"MS":{"MS_COMMENTS":"-","INSTRUMENT_NAME":"Agilent 5975B","INSTRUMENT_TYPE":"Single quadrupole","MS_TYPE":"EI","ION_MODE":"POSITIVE"},

"MS_METABOLITE_DATA":{
"Units":"Peak area (Log2 transformed)",

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}