{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST001054","ANALYSIS_ID":"AN001723","VERSION":"1","CREATED_ON":"September 17, 2018, 5:25 pm"},

"PROJECT":{"PROJECT_TITLE":"Fingerprinting gastrointestinal diseases by 1H NMR","PROJECT_SUMMARY":"A blood sample was drawn from each patient admitted to the Florence main hospital emergency room with severe abdominal pain. The corresponding sera underwent 1H NMR metabolomics fingerprinting to discriminate patients with symptoms of upper vs. diffuse abdominal/intestinal pain by the whole 1H NMR serum fingerprint and use it as a first-line discriminator for these symptoms and the diseases behind them.","INSTITUTE":"Giotto Biotech s.r.l.","LAST_NAME":"Takis","FIRST_NAME":"Panteleimon","ADDRESS":"Via Madonna del Piano 6, 50019 Sesto Fiorentino (FI), Italy","EMAIL":"takis@giottobiotech.com","PHONE":"+393423233750"},

"STUDY":{"STUDY_TITLE":"Fingerprinting gastrointestinal diseases by 1H NMR","STUDY_SUMMARY":"We studied 64 patients admitted to the Florence main hospital emergency room with severe abdominal pain. A blood sample was drawn from each patient at admission, and the corresponding sera underwent 1H NMR metabolomics fingerprinting. Unsupervised PCA analysis showed a significant discrimination between a group of patients with symptoms of upper abdominal pain and a second group consisting of patients with diffuse abdominal/intestinal pain. Prompted by this observation, supervised statistical analysis (OPLS-DA) showed a very good discrimination (> 90 %) between the two groups of symptoms. Actually in the present study, upper abdominal pain may result from either symptomatic gallstones, cholecystitis or pancreatitis, while diffuse abdominal/intestinal pain may result from either intestinal ischemia, strangulated obstruction or mechanical obstruction. Although limited by the small number of samples from each of these six conditions, discrimination of these diseases was attempted. In the first symptom group, > 70% discrimination accuracy was obtained among symptomatic gallstones, pancreatitis and cholecystitis, while for the second symptom group > 85% classification accuracy was obtained for intestinal ischemia, strangulated obstruction and mechanical obstruction. No single metabolite stands up as a possible biomarker for any of these diseases, while the contribution of the whole 1H NMR serum fingerprint seems to be a promising candidate, to be confirmed on larger cohorts, as a first-line discriminator for these diseases.","INSTITUTE":"Giotto Biotech s.r.l.","LAST_NAME":"Takis","FIRST_NAME":"Panteleimon","ADDRESS":"Via Madonna del Piano 6","EMAIL":"takis@giottobiotech.com","PHONE":"+393423233750"},

"SUBJECT":{"SUBJECT_TYPE":"Human","SUBJECT_SPECIES":"Homo sapiens","TAXONOMY_ID":"9606","AGE_OR_AGE_RANGE":"50-90","GENDER":"Male and female"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"MAP003",
"Sample ID":"MAP003",
"Factors":{"Abdominal pain location (symptom)":"Diffuse abdominal/intestinal pain","clinical diagnosis":"Intestinal Ischemia"}
},
{
"Subject ID":"MAP011",
"Sample ID":"MAP011",
"Factors":{"Abdominal pain location (symptom)":"Upper abdominal pain","clinical diagnosis":"Symptomatic Gallstones"}
},
{
"Subject ID":"MAP013",
"Sample ID":"MAP013",
"Factors":{"Abdominal pain location (symptom)":"Diffuse abdominal/intestinal pain","clinical diagnosis":"Intestinal Strangulated Obstruction"}
},
{
"Subject ID":"MAP030",
"Sample ID":"MAP030",
"Factors":{"Abdominal pain location (symptom)":"Upper abdominal pain","clinical diagnosis":"Cholecystitis"}
},
{
"Subject ID":"MAP031",
"Sample ID":"MAP031",
"Factors":{"Abdominal pain location (symptom)":"Upper abdominal pain","clinical diagnosis":"Pancreatitis"}
},
{
"Subject ID":"MAP036",
"Sample ID":"MAP036",
"Factors":{"Abdominal pain location (symptom)":"Diffuse abdominal/intestinal pain","clinical diagnosis":"Intestinal Ischemia"}
},
{
"Subject ID":"MAP046",
"Sample ID":"MAP046",
"Factors":{"Abdominal pain location (symptom)":"Diffuse abdominal/intestinal pain","clinical diagnosis":"Intestinal Strangulated Obstruction"}
},
{
"Subject ID":"MAP050",
"Sample ID":"MAP050",
"Factors":{"Abdominal pain location (symptom)":"Upper abdominal pain","clinical diagnosis":"Symptomatic Gallstones"}
},
{
"Subject ID":"MAP058",
"Sample ID":"MAP058",
"Factors":{"Abdominal pain location (symptom)":"Upper abdominal pain","clinical diagnosis":"Pancreatitis"}
},
{
"Subject ID":"MAP066",
"Sample ID":"MAP066",
"Factors":{"Abdominal pain location (symptom)":"Upper abdominal pain","clinical diagnosis":"Pancreatitis"}
},
{
"Subject ID":"MAP072",
"Sample ID":"MAP072",
"Factors":{"Abdominal pain location (symptom)":"Diffuse abdominal/intestinal pain","clinical diagnosis":"Intestinal Strangulated Obstruction"}
},
{
"Subject ID":"MAP088",
"Sample ID":"MAP088",
"Factors":{"Abdominal pain location (symptom)":"Diffuse abdominal/intestinal pain","clinical diagnosis":"Intestinal Ischemia"}
},
{
"Subject ID":"MAP116",
"Sample ID":"MAP116",
"Factors":{"Abdominal pain location (symptom)":"Diffuse abdominal/intestinal pain","clinical diagnosis":"Intestinal Mechanical Obstruction"}
},
{
"Subject ID":"MAP111",
"Sample ID":"MAP111",
"Factors":{"Abdominal pain location (symptom)":"Upper abdominal pain","clinical diagnosis":"Symptomatic Gallstones"}
},
{
"Subject ID":"MAP171",
"Sample ID":"MAP171",
"Factors":{"Abdominal pain location (symptom)":"Upper abdominal pain","clinical diagnosis":"Symptomatic Gallstones"}
},
{
"Subject ID":"MAP177",
"Sample ID":"MAP177",
"Factors":{"Abdominal pain location (symptom)":"Diffuse abdominal/intestinal pain","clinical diagnosis":"Intestinal Mechanical Obstruction"}
},
{
"Subject ID":"MAP208",
"Sample ID":"MAP208",
"Factors":{"Abdominal pain location (symptom)":"Diffuse abdominal/intestinal pain","clinical diagnosis":"Intestinal Strangulated Obstruction"}
},
{
"Subject ID":"MAP227",
"Sample ID":"MAP227",
"Factors":{"Abdominal pain location (symptom)":"Diffuse abdominal/intestinal pain","clinical diagnosis":"Intestinal Strangulated Obstruction"}
},
{
"Subject ID":"MAP246",
"Sample ID":"MAP246",
"Factors":{"Abdominal pain location (symptom)":"Diffuse abdominal/intestinal pain","clinical diagnosis":"Intestinal Strangulated Obstruction"}
},
{
"Subject ID":"MAP277",
"Sample ID":"MAP277",
"Factors":{"Abdominal pain location (symptom)":"Diffuse abdominal/intestinal pain","clinical diagnosis":"Intestinal Mechanical Obstruction"}
},
{
"Subject ID":"MAP317",
"Sample ID":"MAP317",
"Factors":{"Abdominal pain location (symptom)":"Diffuse abdominal/intestinal pain","clinical diagnosis":"Intestinal Mechanical Obstruction"}
},
{
"Subject ID":"MAP338",
"Sample ID":"MAP338",
"Factors":{"Abdominal pain location (symptom)":"Diffuse abdominal/intestinal pain","clinical diagnosis":"Intestinal Mechanical Obstruction"}
},
{
"Subject ID":"MAP268",
"Sample ID":"MAP268",
"Factors":{"Abdominal pain location (symptom)":"Diffuse abdominal/intestinal pain","clinical diagnosis":"Intestinal Mechanical Obstruction"}
},
{
"Subject ID":"MAP281",
"Sample ID":"MAP281",
"Factors":{"Abdominal pain location (symptom)":"Diffuse abdominal/intestinal pain","clinical diagnosis":"Intestinal Mechanical Obstruction"}
},
{
"Subject ID":"MAP291",
"Sample ID":"MAP291",
"Factors":{"Abdominal pain location (symptom)":"Diffuse abdominal/intestinal pain","clinical diagnosis":"Intestinal Ischemia"}
},
{
"Subject ID":"MAP035",
"Sample ID":"MAP035",
"Factors":{"Abdominal pain location (symptom)":"Diffuse abdominal/intestinal pain","clinical diagnosis":"Intestinal Mechanical Obstruction"}
},
{
"Subject ID":"MAP044",
"Sample ID":"MAP044",
"Factors":{"Abdominal pain location (symptom)":"Upper abdominal pain","clinical diagnosis":"Cholecystitis"}
},
{
"Subject ID":"MAP183",
"Sample ID":"MAP183",
"Factors":{"Abdominal pain location (symptom)":"Diffuse abdominal/intestinal pain","clinical diagnosis":"Intestinal Mechanical Obstruction"}
},
{
"Subject ID":"MAP278",
"Sample ID":"MAP278",
"Factors":{"Abdominal pain location (symptom)":"Upper abdominal pain","clinical diagnosis":"Cholecystitis"}
},
{
"Subject ID":"MAP217",
"Sample ID":"MAP217",
"Factors":{"Abdominal pain location (symptom)":"Diffuse abdominal/intestinal pain","clinical diagnosis":"Intestinal Mechanical Obstruction"}
},
{
"Subject ID":"MAP331",
"Sample ID":"MAP331",
"Factors":{"Abdominal pain location (symptom)":"Upper abdominal pain","clinical diagnosis":"Pancreatitis"}
},
{
"Subject ID":"MAP264",
"Sample ID":"MAP264",
"Factors":{"Abdominal pain location (symptom)":"Diffuse abdominal/intestinal pain","clinical diagnosis":"Intestinal Mechanical Obstruction"}
},
{
"Subject ID":"MAP271",
"Sample ID":"MAP271",
"Factors":{"Abdominal pain location (symptom)":"Diffuse abdominal/intestinal pain","clinical diagnosis":"Intestinal Ischemia"}
},
{
"Subject ID":"MAP280",
"Sample ID":"MAP280",
"Factors":{"Abdominal pain location (symptom)":"Diffuse abdominal/intestinal pain","clinical diagnosis":"Intestinal Ischemia"}
},
{
"Subject ID":"MAP306",
"Sample ID":"MAP306",
"Factors":{"Abdominal pain location (symptom)":"Diffuse abdominal/intestinal pain","clinical diagnosis":"Intestinal Ischemia"}
},
{
"Subject ID":"MAP005",
"Sample ID":"MAP005",
"Factors":{"Abdominal pain location (symptom)":"Upper abdominal pain","clinical diagnosis":"Symptomatic Gallstones"}
},
{
"Subject ID":"MAP121",
"Sample ID":"MAP121",
"Factors":{"Abdominal pain location (symptom)":"Diffuse abdominal/intestinal pain","clinical diagnosis":"Intestinal Ischemia"}
},
{
"Subject ID":"MAP130",
"Sample ID":"MAP130",
"Factors":{"Abdominal pain location (symptom)":"Diffuse abdominal/intestinal pain","clinical diagnosis":"Intestinal Mechanical Obstruction"}
},
{
"Subject ID":"MAP152",
"Sample ID":"MAP152",
"Factors":{"Abdominal pain location (symptom)":"Upper abdominal pain","clinical diagnosis":"Cholecystitis"}
},
{
"Subject ID":"MAP154",
"Sample ID":"MAP154",
"Factors":{"Abdominal pain location (symptom)":"Upper abdominal pain","clinical diagnosis":"Cholecystitis"}
},
{
"Subject ID":"MAP209",
"Sample ID":"MAP209",
"Factors":{"Abdominal pain location (symptom)":"Upper abdominal pain","clinical diagnosis":"Cholecystitis"}
},
{
"Subject ID":"MAP212",
"Sample ID":"MAP212",
"Factors":{"Abdominal pain location (symptom)":"Diffuse abdominal/intestinal pain","clinical diagnosis":"Intestinal Mechanical Obstruction"}
},
{
"Subject ID":"MAP222",
"Sample ID":"MAP222",
"Factors":{"Abdominal pain location (symptom)":"Upper abdominal pain","clinical diagnosis":"Symptomatic Gallstones"}
},
{
"Subject ID":"MAP228",
"Sample ID":"MAP228",
"Factors":{"Abdominal pain location (symptom)":"Upper abdominal pain","clinical diagnosis":"Symptomatic Gallstones"}
},
{
"Subject ID":"MAP230",
"Sample ID":"MAP230",
"Factors":{"Abdominal pain location (symptom)":"Upper abdominal pain","clinical diagnosis":"Pancreatitis"}
},
{
"Subject ID":"MAP232",
"Sample ID":"MAP232",
"Factors":{"Abdominal pain location (symptom)":"Upper abdominal pain","clinical diagnosis":"Symptomatic Gallstones"}
},
{
"Subject ID":"MAP239",
"Sample ID":"MAP239",
"Factors":{"Abdominal pain location (symptom)":"Upper abdominal pain","clinical diagnosis":"Symptomatic Gallstones"}
},
{
"Subject ID":"MAP244",
"Sample ID":"MAP244",
"Factors":{"Abdominal pain location (symptom)":"Diffuse abdominal/intestinal pain","clinical diagnosis":"Intestinal Mechanical Obstruction"}
},
{
"Subject ID":"MAP250",
"Sample ID":"MAP250",
"Factors":{"Abdominal pain location (symptom)":"Diffuse abdominal/intestinal pain","clinical diagnosis":"Intestinal Strangulated Obstruction"}
},
{
"Subject ID":"MAP258",
"Sample ID":"MAP258",
"Factors":{"Abdominal pain location (symptom)":"Diffuse abdominal/intestinal pain","clinical diagnosis":"Intestinal Mechanical Obstruction"}
},
{
"Subject ID":"MAP295",
"Sample ID":"MAP295",
"Factors":{"Abdominal pain location (symptom)":"Upper abdominal pain","clinical diagnosis":"Pancreatitis"}
},
{
"Subject ID":"MAP308",
"Sample ID":"MAP308",
"Factors":{"Abdominal pain location (symptom)":"Upper abdominal pain","clinical diagnosis":"Cholecystitis"}
},
{
"Subject ID":"MAP311",
"Sample ID":"MAP311",
"Factors":{"Abdominal pain location (symptom)":"Upper abdominal pain","clinical diagnosis":"Pancreatitis"}
},
{
"Subject ID":"MAP315",
"Sample ID":"MAP315",
"Factors":{"Abdominal pain location (symptom)":"Upper abdominal pain","clinical diagnosis":"Cholecystitis"}
},
{
"Subject ID":"MAP329",
"Sample ID":"MAP329",
"Factors":{"Abdominal pain location (symptom)":"Upper abdominal pain","clinical diagnosis":"Symptomatic Gallstones"}
},
{
"Subject ID":"MAP024",
"Sample ID":"MAP024",
"Factors":{"Abdominal pain location (symptom)":"Diffuse abdominal/intestinal pain","clinical diagnosis":"Intestinal Strangulated Obstruction"}
},
{
"Subject ID":"MAP049",
"Sample ID":"MAP049",
"Factors":{"Abdominal pain location (symptom)":"Diffuse abdominal/intestinal pain","clinical diagnosis":"Intestinal Mechanical Obstruction"}
},
{
"Subject ID":"MAP101",
"Sample ID":"MAP101",
"Factors":{"Abdominal pain location (symptom)":"Upper abdominal pain","clinical diagnosis":"Pancreatitis"}
},
{
"Subject ID":"MAP117",
"Sample ID":"MAP117",
"Factors":{"Abdominal pain location (symptom)":"Diffuse abdominal/intestinal pain","clinical diagnosis":"Intestinal Ischemia"}
},
{
"Subject ID":"MAP118",
"Sample ID":"MAP118",
"Factors":{"Abdominal pain location (symptom)":"Diffuse abdominal/intestinal pain","clinical diagnosis":"Intestinal Mechanical Obstruction"}
},
{
"Subject ID":"MAP119",
"Sample ID":"MAP119",
"Factors":{"Abdominal pain location (symptom)":"Upper abdominal pain","clinical diagnosis":"Symptomatic Gallstones"}
},
{
"Subject ID":"MAP158",
"Sample ID":"MAP158",
"Factors":{"Abdominal pain location (symptom)":"Upper abdominal pain","clinical diagnosis":"Symptomatic Gallstones"}
},
{
"Subject ID":"MAP210",
"Sample ID":"MAP210",
"Factors":{"Abdominal pain location (symptom)":"Diffuse abdominal/intestinal pain","clinical diagnosis":"Intestinal Mechanical Obstruction"}
},
{
"Subject ID":"MAP296",
"Sample ID":"MAP296",
"Factors":{"Abdominal pain location (symptom)":"Upper abdominal pain","clinical diagnosis":"Cholecystitis"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"Blood was drawn at admission to the emergency room, after acquiring the appropriate informed consent (explaining to the patients the aims of the study and ensuring them the complete anonymity of the data collected). Each sample consisted of 8-10 cc of peripheral blood and was immediately ultra-centrifuged for about 10-15 minutes at 1300 RCF. Serum samples were then subdivided in small aliquots (about 500-600 microliters each), and immediately stored at -80 °C.","COLLECTION_PROTOCOL_FILENAME":"Blood_collection.docx","SAMPLE_TYPE":"Blood (serum)","STORAGE_CONDITIONS":"Described in summary"},

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

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"Frozen serum samples were thawed at room temperature and 300 μl of each sample were added to a total of 300 μl of a sodium phosphate buffer at pH 7.4 (75 mM Na2HPO4, 20 % (v/v) D2O, 0.025 % (v/v) NaN3 and 0.8 % (w/v) sodium trimethylsilyl[2,2,3,3-22H4]propionate (TMSP)). From the mixture, 450 μl were transferred into a 4.25 mm NMR disposable tube, acquired from Bruker BioSpin srl.","SAMPLEPREP_PROTOCOL_FILENAME":"NMR_Sample_preparation.docx","PROCESSING_STORAGE_CONDITIONS":"Room temperature"},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_TYPE":"-","INSTRUMENT_NAME":"-","COLUMN_NAME":"-"},

"ANALYSIS":{"ANALYSIS_TYPE":"NMR","ANALYSIS_PROTOCOL_FILE":"NMR_details.docx","DATA_FORMAT":"1r"},

"NM":{"INSTRUMENT_NAME":"Bruker Avance III","INSTRUMENT_TYPE":"FT-NMR","NMR_EXPERIMENT_TYPE":"1D-1H","SPECTROMETER_FREQUENCY":"600 MHz","NMR_SOLVENT":"Serum D2O Buffer","NMR_TUBE_SIZE":"4.25 mm","TEMPERATURE":"36.85","NUMBER_OF_SCANS":"64","DUMMY_SCANS":"4","ACQUISITION_TIME":"2.7","RELAXATION_DELAY":"4","LINE_BROADENING":"1 Hz","CHEMICAL_SHIFT_REF_STD":"TMSP at 0 ppm","BINNED_INCREMENT":"0.02","BINNED_DATA_EXCLUDED_RANGE":"4.40-5.00 (ppm) H2O region","NMR_RESULTS_FILE":"ST001054_AN001723_Results.txt UNITS:NMR bins"}

}