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"PROJECT":{"PROJECT_TITLE":"Non-Small Cell Lung Cancer Detection and Subtyping by UPLC-HRMS Based Tissue Metabolomics","PROJECT_TYPE":"non-targeted metabolomics analysis","PROJECT_SUMMARY":"Non-small cell lung cancer (NSCLC) is the prevalent histological subtype of lung cancer. In this study, we performed ultraperformance liquid chromatography - high resolution mass spectrometry (UPLC-HRMS) based metabolic profiling of 227 tissue samples from 79 lung cancer patients with adenocarcinoma (AC) or squamous cell carcinoma (SCC). oPLS-DA analysis showed detections of AC, SCC and NSCLC were possible with good accuracies (91.3%, 100% and 88.3%), sensitivities (85.7%, 100% and 83.9%), and specificities (94.3%, 100% and 90.7%), respectively. Valine, sphingosine, Glu γ-methyl ester and LPC 16:0 contributed to AC detection and significantly altered in tumor. Valine, sphingosine, LPC 18:1 and leucine derivative contributed to SCC detection. Classification of AC and SCC was also possible (accuracy of 96.8%, sensitivity of 98.2% and specificity of 85.7%) with a panel of 5 metabolites, of which valine and creatine were significantly changed. The classification models were confirmed with external validation sets, showing promise for NSCLC detection and subtyping.","INSTITUTE":"OUC","DEPARTMENT":"Department of Medicine and Pharmacy","LABORATORY":"Analytical chemistry","LAST_NAME":"Zang","FIRST_NAME":"Xiaoling","ADDRESS":"No. 5 Yushan Road, Qingdao, Shandong, China","EMAIL":"zangxiaoling@ouc.edu.cn","PHONE":"15863037065","FUNDING_SOURCE":"OUC","PROJECT_COMMENTS":"OUC","PUBLICATIONS":"OUC","CONTRIBUTORS":"OUC"},

"STUDY":{"STUDY_TITLE":"Feasibility of detecting AC and SCC using UPLC-HRMS based tissue metabolomics","STUDY_SUMMARY":"UPLC-HRMS analysis was performed on AC and SCC patients. OPLSDA classfication was performed on tumor vs. ANT&DNT samples. Panels of discriminant features were identified.The biomarkers identified in discovery set samples for each binary classification were confirmed by using a set of validation samples, which were run separately. Additionally, paired analysis shows the abundance of discriminant metabolic features has significant altered in tumor tissues compared to corresponding DNT and ANT samples, indicating metabolic reprogramming during tumorigenesis in AC and SCC.","INSTITUTE":"Ocean University of China","LAST_NAME":"Zang","FIRST_NAME":"Xiaoling","ADDRESS":"No.5 Yushan Road, Qingdao, Shandong, China","EMAIL":"xlingzang@163.com","PHONE":"+86 0532 82032064"},

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"Subject ID":"-",
"Sample ID":"217ade_tumor",
"Factors":{"Tissue type":"adetumor"},
"Additional sample data":{"RAW_FILE_NAME":"217"}
},
{
"Subject ID":"-",
"Sample ID":"220ade_tumor",
"Factors":{"Tissue type":"adetumor"},
"Additional sample data":{"RAW_FILE_NAME":"220"}
},
{
"Subject ID":"-",
"Sample ID":"223ade_tumor",
"Factors":{"Tissue type":"adetumor"},
"Additional sample data":{"RAW_FILE_NAME":"223"}
},
{
"Subject ID":"-",
"Sample ID":"229ade_tumor",
"Factors":{"Tissue type":"adetumor"},
"Additional sample data":{"RAW_FILE_NAME":"229"}
},
{
"Subject ID":"-",
"Sample ID":"231ade_tumor",
"Factors":{"Tissue type":"adetumor"},
"Additional sample data":{"RAW_FILE_NAME":"231"}
},
{
"Subject ID":"-",
"Sample ID":"234ade_tumor",
"Factors":{"Tissue type":"adetumor"},
"Additional sample data":{"RAW_FILE_NAME":"234"}
},
{
"Subject ID":"-",
"Sample ID":"237ade_tumor",
"Factors":{"Tissue type":"adetumor"},
"Additional sample data":{"RAW_FILE_NAME":"237"}
},
{
"Subject ID":"-",
"Sample ID":"243ade_tumor",
"Factors":{"Tissue type":"adetumor"},
"Additional sample data":{"RAW_FILE_NAME":"243"}
},
{
"Subject ID":"-",
"Sample ID":"246ade_tumor",
"Factors":{"Tissue type":"adetumor"},
"Additional sample data":{"RAW_FILE_NAME":"246"}
},
{
"Subject ID":"-",
"Sample ID":"249ade_tumor",
"Factors":{"Tissue type":"adetumor"},
"Additional sample data":{"RAW_FILE_NAME":"249"}
},
{
"Subject ID":"-",
"Sample ID":"261ade_tumor",
"Factors":{"Tissue type":"adetumor"},
"Additional sample data":{"RAW_FILE_NAME":"261"}
},
{
"Subject ID":"-",
"Sample ID":"273ade_tumor",
"Factors":{"Tissue type":"adetumor"},
"Additional sample data":{"RAW_FILE_NAME":"273"}
},
{
"Subject ID":"-",
"Sample ID":"276ade_tumor",
"Factors":{"Tissue type":"adetumor"},
"Additional sample data":{"RAW_FILE_NAME":"276"}
},
{
"Subject ID":"-",
"Sample ID":"279ade_tumor",
"Factors":{"Tissue type":"adetumor"},
"Additional sample data":{"RAW_FILE_NAME":"279"}
},
{
"Subject ID":"-",
"Sample ID":"282ade_tumor",
"Factors":{"Tissue type":"adetumor"},
"Additional sample data":{"RAW_FILE_NAME":"282"}
},
{
"Subject ID":"-",
"Sample ID":"285ade_tumor",
"Factors":{"Tissue type":"adetumor"},
"Additional sample data":{"RAW_FILE_NAME":"285"}
},
{
"Subject ID":"-",
"Sample ID":"288ade_tumor",
"Factors":{"Tissue type":"adetumor"},
"Additional sample data":{"RAW_FILE_NAME":"288"}
},
{
"Subject ID":"-",
"Sample ID":"294ade_tumor",
"Factors":{"Tissue type":"adetumor"},
"Additional sample data":{"RAW_FILE_NAME":"294"}
},
{
"Subject ID":"-",
"Sample ID":"300ade_tumor",
"Factors":{"Tissue type":"adetumor"},
"Additional sample data":{"RAW_FILE_NAME":"300"}
},
{
"Subject ID":"-",
"Sample ID":"303ade_tumor",
"Factors":{"Tissue type":"adetumor"},
"Additional sample data":{"RAW_FILE_NAME":"303"}
},
{
"Subject ID":"-",
"Sample ID":"306ade_tumor",
"Factors":{"Tissue type":"adetumor"},
"Additional sample data":{"RAW_FILE_NAME":"306"}
},
{
"Subject ID":"-",
"Sample ID":"309ade_tumor",
"Factors":{"Tissue type":"adetumor"},
"Additional sample data":{"RAW_FILE_NAME":"309"}
},
{
"Subject ID":"-",
"Sample ID":"311ade_tumor",
"Factors":{"Tissue type":"adetumor"},
"Additional sample data":{"RAW_FILE_NAME":"311"}
},
{
"Subject ID":"-",
"Sample ID":"314ade_tumor",
"Factors":{"Tissue type":"adetumor"},
"Additional sample data":{"RAW_FILE_NAME":"314"}
},
{
"Subject ID":"-",
"Sample ID":"332ade_tumor",
"Factors":{"Tissue type":"adetumor"},
"Additional sample data":{"RAW_FILE_NAME":"332"}
},
{
"Subject ID":"-",
"Sample ID":"335ade_tumor",
"Factors":{"Tissue type":"adetumor"},
"Additional sample data":{"RAW_FILE_NAME":"335"}
},
{
"Subject ID":"-",
"Sample ID":"338ade_tumor",
"Factors":{"Tissue type":"adetumor"},
"Additional sample data":{"RAW_FILE_NAME":"338"}
},
{
"Subject ID":"-",
"Sample ID":"344ade_tumor",
"Factors":{"Tissue type":"adetumor"},
"Additional sample data":{"RAW_FILE_NAME":"344"}
},
{
"Subject ID":"-",
"Sample ID":"347ade_tumor",
"Factors":{"Tissue type":"adetumor"},
"Additional sample data":{"RAW_FILE_NAME":"347"}
},
{
"Subject ID":"-",
"Sample ID":"350ade_tumor",
"Factors":{"Tissue type":"adetumor"},
"Additional sample data":{"RAW_FILE_NAME":"350"}
},
{
"Subject ID":"-",
"Sample ID":"358ade_tumor",
"Factors":{"Tissue type":"adetumor"},
"Additional sample data":{"RAW_FILE_NAME":"358"}
},
{
"Subject ID":"-",
"Sample ID":"361ade_tumor",
"Factors":{"Tissue type":"adetumor"},
"Additional sample data":{"RAW_FILE_NAME":"361"}
},
{
"Subject ID":"-",
"Sample ID":"364ade_tumor",
"Factors":{"Tissue type":"adetumor"},
"Additional sample data":{"RAW_FILE_NAME":"364"}
},
{
"Subject ID":"-",
"Sample ID":"367ade_tumor",
"Factors":{"Tissue type":"adetumor"},
"Additional sample data":{"RAW_FILE_NAME":"367"}
},
{
"Subject ID":"-",
"Sample ID":"376ade_tumor",
"Factors":{"Tissue type":"adetumor"},
"Additional sample data":{"RAW_FILE_NAME":"376"}
},
{
"Subject ID":"-",
"Sample ID":"378ade_tumor",
"Factors":{"Tissue type":"adetumor"},
"Additional sample data":{"RAW_FILE_NAME":"378"}
},
{
"Subject ID":"-",
"Sample ID":"381ade_tumor",
"Factors":{"Tissue type":"adetumor"},
"Additional sample data":{"RAW_FILE_NAME":"381"}
},
{
"Subject ID":"-",
"Sample ID":"6ade_tumor",
"Factors":{"Tissue type":"adetumor"},
"Additional sample data":{"RAW_FILE_NAME":"6"}
},
{
"Subject ID":"-",
"Sample ID":"18ade_tumor",
"Factors":{"Tissue type":"adetumor"},
"Additional sample data":{"RAW_FILE_NAME":"18"}
},
{
"Subject ID":"-",
"Sample ID":"9ade_tumor",
"Factors":{"Tissue type":"adetumor"},
"Additional sample data":{"RAW_FILE_NAME":"9"}
},
{
"Subject ID":"-",
"Sample ID":"3ade_tumor",
"Factors":{"Tissue type":"adetumor"},
"Additional sample data":{"RAW_FILE_NAME":"3"}
},
{
"Subject ID":"-",
"Sample ID":"15ade_tumor",
"Factors":{"Tissue type":"adetumor"},
"Additional sample data":{"RAW_FILE_NAME":"15"}
},
{
"Subject ID":"-",
"Sample ID":"12ade_tumor",
"Factors":{"Tissue type":"adetumor"},
"Additional sample data":{"RAW_FILE_NAME":"12"}
},
{
"Subject ID":"-",
"Sample ID":"24ade_tumor",
"Factors":{"Tissue type":"adetumor"},
"Additional sample data":{"RAW_FILE_NAME":"24"}
},
{
"Subject ID":"-",
"Sample ID":"317ade_tumor",
"Factors":{"Tissue type":"adetumor"},
"Additional sample data":{"RAW_FILE_NAME":"317"}
},
{
"Subject ID":"-",
"Sample ID":"353ade_tumor",
"Factors":{"Tissue type":"adetumor"},
"Additional sample data":{"RAW_FILE_NAME":"353"}
},
{
"Subject ID":"-",
"Sample ID":"356ade_tumor",
"Factors":{"Tissue type":"adetumor"},
"Additional sample data":{"RAW_FILE_NAME":"356"}
},
{
"Subject ID":"-",
"Sample ID":"370ade_tumor",
"Factors":{"Tissue type":"adetumor"},
"Additional sample data":{"RAW_FILE_NAME":"370"}
},
{
"Subject ID":"-",
"Sample ID":"21ade_tumor",
"Factors":{"Tissue type":"adetumor"},
"Additional sample data":{"RAW_FILE_NAME":"21"}
},
{
"Subject ID":"-",
"Sample ID":"27ade_tumor",
"Factors":{"Tissue type":"adetumor"},
"Additional sample data":{"RAW_FILE_NAME":"27"}
},
{
"Subject ID":"-",
"Sample ID":"149squ_norm",
"Factors":{"Tissue type":"squnorm"},
"Additional sample data":{"RAW_FILE_NAME":"149"}
},
{
"Subject ID":"-",
"Sample ID":"167squ_norm",
"Factors":{"Tissue type":"squnorm"},
"Additional sample data":{"RAW_FILE_NAME":"167"}
},
{
"Subject ID":"-",
"Sample ID":"185squ_norm",
"Factors":{"Tissue type":"squnorm"},
"Additional sample data":{"RAW_FILE_NAME":"185"}
},
{
"Subject ID":"-",
"Sample ID":"212squ_norm",
"Factors":{"Tissue type":"squnorm"},
"Additional sample data":{"RAW_FILE_NAME":"212"}
},
{
"Subject ID":"-",
"Sample ID":"253squ_norm",
"Factors":{"Tissue type":"squnorm"},
"Additional sample data":{"RAW_FILE_NAME":"253"}
},
{
"Subject ID":"-",
"Sample ID":"256squ_norm",
"Factors":{"Tissue type":"squnorm"},
"Additional sample data":{"RAW_FILE_NAME":"256"}
},
{
"Subject ID":"-",
"Sample ID":"321squ_norm",
"Factors":{"Tissue type":"squnorm"},
"Additional sample data":{"RAW_FILE_NAME":"321"}
},
{
"Subject ID":"-",
"Sample ID":"13squ_norm",
"Factors":{"Tissue type":"squnorm"},
"Additional sample data":{"RAW_FILE_NAME":"13"}
},
{
"Subject ID":"-",
"Sample ID":"4squ_norm",
"Factors":{"Tissue type":"squnorm"},
"Additional sample data":{"RAW_FILE_NAME":"4"}
},
{
"Subject ID":"-",
"Sample ID":"7squ_norm",
"Factors":{"Tissue type":"squnorm"},
"Additional sample data":{"RAW_FILE_NAME":"7"}
},
{
"Subject ID":"-",
"Sample ID":"10squ_norm",
"Factors":{"Tissue type":"squnorm"},
"Additional sample data":{"RAW_FILE_NAME":"10"}
},
{
"Subject ID":"-",
"Sample ID":"1squ_norm",
"Factors":{"Tissue type":"squnorm"},
"Additional sample data":{"RAW_FILE_NAME":"1"}
},
{
"Subject ID":"-",
"Sample ID":"16squ_norm",
"Factors":{"Tissue type":"squnorm"},
"Additional sample data":{"RAW_FILE_NAME":"16"}
},
{
"Subject ID":"-",
"Sample ID":"168squ_side",
"Factors":{"Tissue type":"squside"},
"Additional sample data":{"RAW_FILE_NAME":"168"}
},
{
"Subject ID":"-",
"Sample ID":"186squ_side",
"Factors":{"Tissue type":"squside"},
"Additional sample data":{"RAW_FILE_NAME":"186"}
},
{
"Subject ID":"-",
"Sample ID":"213squ_side",
"Factors":{"Tissue type":"squside"},
"Additional sample data":{"RAW_FILE_NAME":"213"}
},
{
"Subject ID":"-",
"Sample ID":"254squ_side",
"Factors":{"Tissue type":"squside"},
"Additional sample data":{"RAW_FILE_NAME":"254"}
},
{
"Subject ID":"-",
"Sample ID":"257squ_side",
"Factors":{"Tissue type":"squside"},
"Additional sample data":{"RAW_FILE_NAME":"257"}
},
{
"Subject ID":"-",
"Sample ID":"322squ_side",
"Factors":{"Tissue type":"squside"},
"Additional sample data":{"RAW_FILE_NAME":"322"}
},
{
"Subject ID":"-",
"Sample ID":"11squ_side",
"Factors":{"Tissue type":"squside"},
"Additional sample data":{"RAW_FILE_NAME":"11"}
},
{
"Subject ID":"-",
"Sample ID":"8squ_side",
"Factors":{"Tissue type":"squside"},
"Additional sample data":{"RAW_FILE_NAME":"8"}
},
{
"Subject ID":"-",
"Sample ID":"14squ_side",
"Factors":{"Tissue type":"squside"},
"Additional sample data":{"RAW_FILE_NAME":"14"}
},
{
"Subject ID":"-",
"Sample ID":"17squ_side",
"Factors":{"Tissue type":"squside"},
"Additional sample data":{"RAW_FILE_NAME":"17"}
},
{
"Subject ID":"-",
"Sample ID":"2squ_side",
"Factors":{"Tissue type":"squside"},
"Additional sample data":{"RAW_FILE_NAME":"2"}
},
{
"Subject ID":"-",
"Sample ID":"5squ_side",
"Factors":{"Tissue type":"squside"},
"Additional sample data":{"RAW_FILE_NAME":"5"}
},
{
"Subject ID":"-",
"Sample ID":"151squ_tumor",
"Factors":{"Tissue type":"squtumor"},
"Additional sample data":{"RAW_FILE_NAME":"151"}
},
{
"Subject ID":"-",
"Sample ID":"169squ_tumor",
"Factors":{"Tissue type":"squtumor"},
"Additional sample data":{"RAW_FILE_NAME":"169"}
},
{
"Subject ID":"-",
"Sample ID":"187squ_tumor",
"Factors":{"Tissue type":"squtumor"},
"Additional sample data":{"RAW_FILE_NAME":"187"}
},
{
"Subject ID":"-",
"Sample ID":"214squ_tumor",
"Factors":{"Tissue type":"squtumor"},
"Additional sample data":{"RAW_FILE_NAME":"214"}
},
{
"Subject ID":"-",
"Sample ID":"255squ_tumor",
"Factors":{"Tissue type":"squtumor"},
"Additional sample data":{"RAW_FILE_NAME":"255"}
},
{
"Subject ID":"-",
"Sample ID":"258squ_tumor",
"Factors":{"Tissue type":"squtumor"},
"Additional sample data":{"RAW_FILE_NAME":"258"}
},
{
"Subject ID":"-",
"Sample ID":"323squ_tumor",
"Factors":{"Tissue type":"squtumor"},
"Additional sample data":{"RAW_FILE_NAME":"323"}
},
{
"Subject ID":"-",
"Sample ID":"368squ_tumor",
"Factors":{"Tissue type":"squtumor"},
"Additional sample data":{"RAW_FILE_NAME":"368"}
},
{
"Subject ID":"-",
"Sample ID":"12squ_tumor",
"Factors":{"Tissue type":"squtumor"},
"Additional sample data":{"RAW_FILE_NAME":"12"}
},
{
"Subject ID":"-",
"Sample ID":"18squ_tumor",
"Factors":{"Tissue type":"squtumor"},
"Additional sample data":{"RAW_FILE_NAME":"18"}
},
{
"Subject ID":"-",
"Sample ID":"6squ_tumor",
"Factors":{"Tissue type":"squtumor"},
"Additional sample data":{"RAW_FILE_NAME":"6"}
},
{
"Subject ID":"-",
"Sample ID":"3squ_tumor",
"Factors":{"Tissue type":"squtumor"},
"Additional sample data":{"RAW_FILE_NAME":"3"}
},
{
"Subject ID":"-",
"Sample ID":"9squ_tumor",
"Factors":{"Tissue type":"squtumor"},
"Additional sample data":{"RAW_FILE_NAME":"9"}
},
{
"Subject ID":"-",
"Sample ID":"15squ_tumor",
"Factors":{"Tissue type":"squtumor"},
"Additional sample data":{"RAW_FILE_NAME":"15"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"The patient tissue specimens from 79 NSCLC patients including the two most prevalent histological subtypes adenocarcinoma (ade) and squamous cell (squ) tumor (65 ade patients with age range 36-84; 14 squ patients with age range 49-78) were obtained from Beijing Hospital. Primary tumor tissues, paired adjacent non-cancerous tissues (ANT) (within 2 cm apart from tumor edge) and distant normal tissues (DNT) ( > 2 cm apart from tumor edge) were surgically resected and frozen at −80 °C until metabolite extraction. The study was approved by the Research Ethics Committee of Beijing Hospital (2019BJYYEC-206-02) and also approved by the Ocean University of China (OUC-HM-2022-002).","SAMPLE_TYPE":"Lung","COLLECTION_METHOD":"Surgical resect","COLLECTION_LOCATION":"Beijing Hospital","STORAGE_CONDITIONS":"-80℃"},

"TREATMENT":{"TREATMENT_SUMMARY":"No. Only cancer and noncancerous tissues."},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"Frozen tissue samples were thawed on ice. Each tissue sample was cut into small pieces and accurately weighed. One mL of precooled 80% methanol was added to 100 mg of tissue and the sample mixture was homogenized (60 Hz, 90 seconds). In a tissue homogenizer with precooled module, followed by vortex-mixing for 1 min and incubation at -80 °C for 4 h to allow for sufficient metabolite extraction. Subsequently, the samples were centrifuged at 14,000 × g for 10 min at 4 °C, and the supernatant was collected and dried under vacuum. Sample blanks were prepared using water following the same experimental procedure. Before analysis, dried metabolites were reconstituted with 100 μL LC-MS grade water, vortex-mixed, and centrifuged at 14,000 × g for 10 min to remove insoluble particles prior to UPLC-HRMS analysis. Quality control (QC) samples were prepared by pooling a small volume from samples with enough volume."},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_TYPE":"Reversed phase","INSTRUMENT_NAME":"Agilent 1290 Infinity","COLUMN_NAME":"Waters Acquity BEH C18 (50 x 2.1mm, 1.7 um)"},

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

"MS":{"INSTRUMENT_NAME":"Thermo LTQ XL","INSTRUMENT_TYPE":"Orbitrap","MS_TYPE":"ESI","ION_MODE":"POSITIVE","MS_COMMENTS":"capillary temperature 300 °C, capillary voltage 20 V, tube lens 20 V, spray voltage 4.0 kV for positive ion mode, auxiliary gas, sheath gas and sweep gas flow rate 10, 40, and 0 arbitrary units","MS_RESULTS_FILE":"ST002120_AN003471_Results.txt UNITS:Peak Area Has m/z:Yes Has RT:Yes RT units:Minutes"}

}