{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST001267","ANALYSIS_ID":"AN002104","VERSION":"1","CREATED_ON":"October 15, 2019, 1:10 pm"},

"PROJECT":{"PROJECT_TITLE":"Mass spectrometry-based lipidomics of oral squamous cell carcinoma tissue reveals aberrant cholesterol and glycerophospholipid metabolism","PROJECT_TYPE":"Case study","PROJECT_SUMMARY":"Comparison between the lipid profile in oral squamous cell carcinoma of the tongue and healthy epithelial tissue from the contralateral side of the tongue","INSTITUTE":"University of Helsinki","DEPARTMENT":"Department of Otorhinolaryngology-Head and Neck Cancer","LAST_NAME":"Silén","FIRST_NAME":"Suvi","ADDRESS":"Haartmaninkatu 3, Helsinki, Uusimaa, 00018, Finland","EMAIL":"Suvi.silen@helsinki.fi","PHONE":"NA"},

"STUDY":{"STUDY_TITLE":"Mass spectrometry-based lipidomics of oral squamous cell carcinoma tissue reveals aberrant cholesterol and glycerophospholipid metabolism","STUDY_TYPE":"Case study","STUDY_SUMMARY":"Comparison between the lipid profile in oral squamous cell carcinoma of the tongue and healthy epithelial tissue from the contralateral side of the tongue of the same patient.","INSTITUTE":"University of Helsinki","DEPARTMENT":"Department of Otorhinolaryngology-Head and Neck Cancer","LAST_NAME":"Silén","FIRST_NAME":"Suvi","ADDRESS":"Department of Otorhinolaryngology - Head and Neck Surgery, University of Helsinki and Helsinki University Hospital, PO Box 263, FI-00029 HUS, Helsinki, Finland","EMAIL":"Suvi.silen@helsinki.fi","PHONE":"NA","NUM_GROUPS":"2","TOTAL_SUBJECTS":"10","NUM_MALES":"6","NUM_FEMALES":"4"},

"SUBJECT":{"SUBJECT_TYPE":"Human","SUBJECT_SPECIES":"Homo sapiens","TAXONOMY_ID":"9606","AGE_OR_AGE_RANGE":"24-78","GENDER":"Male and female","HUMAN_ETHNICITY":"caucasian","HUMAN_INCLUSION_CRITERIA":"tumour has not yet been treated with surgery, radiotherapy or chemotherapy; primary tumour","HUMAN_EXCLUSION_CRITERIA":"concurrent other tumour"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"1",
"Sample ID":"OSCC1",
"Factors":{"Condition":"OSCC"},
"Additional sample data":{"Sex":"m","Age":"61","Tumour":"T4a","Node":"N2c","Metastasis":"M0","Stage":"IVa","Recurrence or Progression?":"Yes"}
},
{
"Subject ID":"1",
"Sample ID":"Healthy1",
"Factors":{"Condition":"control"},
"Additional sample data":{"Sex":"m","Age":"61","Tumour":"-","Node":"-","Metastasis":"-","Stage":"-","Recurrence or Progression?":"-"}
},
{
"Subject ID":"2",
"Sample ID":"OSCC2",
"Factors":{"Condition":"OSCC"},
"Additional sample data":{"Sex":"m","Age":"62","Tumour":"T4a","Node":"N2b","Metastasis":"M0","Stage":"IVa","Recurrence or Progression?":"No"}
},
{
"Subject ID":"2",
"Sample ID":"Healthy2",
"Factors":{"Condition":"control"},
"Additional sample data":{"Sex":"m","Age":"62","Tumour":"-","Node":"-","Metastasis":"-","Stage":"-","Recurrence or Progression?":"-"}
},
{
"Subject ID":"3",
"Sample ID":"OSCC3",
"Factors":{"Condition":"OSCC"},
"Additional sample data":{"Sex":"f","Age":"67","Tumour":"T4a","Node":"N1","Metastasis":"M0","Stage":"IVa","Recurrence or Progression?":"Yes"}
},
{
"Subject ID":"3",
"Sample ID":"Healthy3",
"Factors":{"Condition":"control"},
"Additional sample data":{"Sex":"f","Age":"67","Tumour":"-","Node":"-","Metastasis":"-","Stage":"-","Recurrence or Progression?":"-"}
},
{
"Subject ID":"4",
"Sample ID":"OSCC4",
"Factors":{"Condition":"OSCC"},
"Additional sample data":{"Sex":"m","Age":"45","Tumour":"T3","Node":"N1","Metastasis":"M0","Stage":"IVa","Recurrence or Progression?":"No"}
},
{
"Subject ID":"4",
"Sample ID":"Healthy4",
"Factors":{"Condition":"control"},
"Additional sample data":{"Sex":"m","Age":"45","Tumour":"-","Node":"-","Metastasis":"-","Stage":"-","Recurrence or Progression?":"-"}
},
{
"Subject ID":"5",
"Sample ID":"OSCC5",
"Factors":{"Condition":"OSCC"},
"Additional sample data":{"Sex":"m","Age":"39","Tumour":"T2b","Node":"N2b","Metastasis":"M0","Stage":"IVa","Recurrence or Progression?":"No"}
},
{
"Subject ID":"5",
"Sample ID":"Healthy5",
"Factors":{"Condition":"control"},
"Additional sample data":{"Sex":"m","Age":"39","Tumour":"-","Node":"-","Metastasis":"-","Stage":"-","Recurrence or Progression?":"-"}
},
{
"Subject ID":"6",
"Sample ID":"OSCC6",
"Factors":{"Condition":"OSCC"},
"Additional sample data":{"Sex":"f","Age":"75","Tumour":"T4","Node":"N0","Metastasis":"M0","Stage":"IVa","Recurrence or Progression?":"No"}
},
{
"Subject ID":"6",
"Sample ID":"Healthy6",
"Factors":{"Condition":"control"},
"Additional sample data":{"Sex":"f","Age":"75","Tumour":"-","Node":"-","Metastasis":"-","Stage":"-","Recurrence or Progression?":"-"}
},
{
"Subject ID":"7",
"Sample ID":"OSCC7",
"Factors":{"Condition":"OSCC"},
"Additional sample data":{"Sex":"m","Age":"50","Tumour":"T4a","Node":"N2b","Metastasis":"M0","Stage":"IVa","Recurrence or Progression?":"No"}
},
{
"Subject ID":"7",
"Sample ID":"Healthy7",
"Factors":{"Condition":"control"},
"Additional sample data":{"Sex":"m","Age":"50","Tumour":"-","Node":"-","Metastasis":"-","Stage":"-","Recurrence or Progression?":"-"}
},
{
"Subject ID":"8",
"Sample ID":"OSCC8",
"Factors":{"Condition":"OSCC"},
"Additional sample data":{"Sex":"m","Age":"24","Tumour":"T2","Node":"N9","Metastasis":"M0","Stage":"II","Recurrence or Progression?":"Yes"}
},
{
"Subject ID":"8",
"Sample ID":"Healthy8",
"Factors":{"Condition":"control"},
"Additional sample data":{"Sex":"m","Age":"24","Tumour":"-","Node":"-","Metastasis":"-","Stage":"-","Recurrence or Progression?":"-"}
},
{
"Subject ID":"9",
"Sample ID":"OSCC9",
"Factors":{"Condition":"OSCC"},
"Additional sample data":{"Sex":"f","Age":"78","Tumour":"T1","Node":"N0","Metastasis":"M0","Stage":"I","Recurrence or Progression?":"No"}
},
{
"Subject ID":"9",
"Sample ID":"Healthy9",
"Factors":{"Condition":"control"},
"Additional sample data":{"Sex":"f","Age":"78","Tumour":"-","Node":"-","Metastasis":"-","Stage":"-","Recurrence or Progression?":"-"}
},
{
"Subject ID":"10",
"Sample ID":"OSCC10",
"Factors":{"Condition":"OSCC"},
"Additional sample data":{"Sex":"f","Age":"49","Tumour":"T2","Node":"N0","Metastasis":"M0","Stage":"II","Recurrence or Progression?":"Yes"}
},
{
"Subject ID":"10",
"Sample ID":"Healthy10",
"Factors":{"Condition":"control"},
"Additional sample data":{"Sex":"f","Age":"49","Tumour":"-","Node":"-","Metastasis":"-","Stage":"-","Recurrence or Progression?":"-"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"Samples were collected in the operating theatre prior to the bulk tumour excision, and were washed in PBS before being snap-frozen using dry ice-ethanol slush. They were then stored at -72 Celsius","SAMPLE_TYPE":"Tongue tissue","STORAGE_CONDITIONS":"Described in summary","COLLECTION_VIALS":"cryotube","STORAGE_VIALS":"cryotube"},

"TREATMENT":{"TREATMENT_SUMMARY":"Not applicable"},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"Frozen samples were homogenised in LC-MS grade water (LicChrosolv®): they were placed in a homogenisation bead tube and homogenised for 6 runs at 45 seconds at 6.5 m/s with 5 minutes incubation on ice in-between runs, then diluted to a concentration of 5mg/ml before being stored at -72ºC until further MS processing. MS-based lipid analysis was performed by Lipotype GmbH (Dresden, Germany). Lipids were extracted using a two-step chloroform/methanol procedure (25). Samples were spiked with internal lipid standard mixture containing: cardiolipin 16:1/15:0/15:0/15:0 (CL), ceramide 18:1;2/17:0 (Cer), diacylglycerol 17:0/17:0 (DAG), hexosylceramide 18:1;2/12:0 (HexCer), lyso-phosphatidate 17:0 (LPA), lyso-phosphatidylcholine 12:0 (LPC), lyso-phosphatidylethanolamine 17:1 (LPE), lyso-phosphatidylglycerol 17:1 (LPG), lyso-phosphatidylinositol 17:1 (LPI), lyso-phosphatidylserine 17:1 (LPS), phosphatidate 17:0/17:0 (PA), phosphatidylcholine 17:0/17:0 (PC), phosphatidylethanolamine 17:0/17:0 (PE), phosphatidylglycerol 17:0/17:0 (PG), phosphatidylinositol 16:0/16:0 (PI), phosphatidylserine 17:0/17:0 (PS), cholesterol ester 20:0 (CE), sphingomyelin 18:1;2/12:0;0 (SM), triacylglycerol 17:0/17:0/17:0 (TAG) and cholesterol D6 (Chol). After extraction, the organic phase was transferred to an infusion plate and dried in a speed vacuum concentrator. The first-step dry extract was re-suspended in 7.5 mM ammonium acetate in chloroform/methanol/propanol (1:2:4, V:V) and the 2nd step dry extract resuspended in 33% ethanol solution of methylamine in chloroform/methanol (0.003:5:1; V:V). All liquid handling steps were performed using Hamilton Robotics STARlet robotic platform with the Anti Droplet Control feature for organic solvents pipetting."},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_TYPE":"None (Direct infusion)","INSTRUMENT_NAME":"none","COLUMN_NAME":"none"},

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

"MS":{"INSTRUMENT_NAME":"Thermo Q Exactive Orbitrap","INSTRUMENT_TYPE":"Orbitrap","MS_TYPE":"ESI","ION_MODE":"UNSPECIFIED","MS_COMMENTS":"POSITIVE AND NEGATIVE MODES IN ESI. MS AND MS2 MODES WERE USED. Different sample amounts were injected into the MS (described in the metadata), so before data analysis, the raw abundances in pmol need to be normalised to the amount injected. The raw data provided is in pmol per amount injected into the MS. As different amounts were injected you need to divide by the amount injected and the original concentration of the sample (which was 5mg/ml) to get pmol/mg of tissue weight. The detection limit given by Lipotype Ltd for the machine is 1pmol, and values less than that should also be removed from the raw data before analysis. When we normalised the data (normalised data not provided here), we required the presence of 80% or more 'non-zero' values in either group. Otherwise the feature was excluded."},

"MS_METABOLITE_DATA":{
"Units":"pmol",

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