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"PROJECT":{"PROJECT_TITLE":"Untargeted urine LC-HRMS metabolomics profiling for bladder cancer binary outcome classification","PROJECT_SUMMARY":"Two samples cohorts were analysed for bladder cancer biomarkers selection. Untargeted urine RP UPLC-HRMS metabolomics profiling was utilized in SCAN MS mode and positive polarity. Dilute and shoot technique was employed for sample preparation.","INSTITUTE":"Lomonosov Moscow State University","DEPARTMENT":"Chemistry","LABORATORY":"Mass spectrometry","LAST_NAME":"Plyushchenko","FIRST_NAME":"Ivan","ADDRESS":"Leninskie gory, 1/3","EMAIL":"plyush1993@bk.ru","PHONE":"+79160362200","FUNDING_SOURCE":"Russian Foundation for Basic Research (RFBR)","PROJECT_COMMENTS":"research project No. 19-33-90071","PUBLICATIONS":"Ivan V. Plyushchenko, et al. Omics Untargeted Key Script: R-Based Software Toolbox for Untargeted Metabolomics with Bladder Cancer Biomarkers Discovery Case Study Journal of Proteome Research 2022 21 (3), 833-847. DOI: 10.1021/acs.jproteome.1c00392","DOI":"http://dx.doi.org/10.21228/M8ZT4C","CONTRIBUTORS":"Rodin Igor, Glukhov Alexander"},

"STUDY":{"STUDY_TITLE":"Untargeted urine LC-HRMS metabolomics profiling for bladder cancer binary outcome classification","STUDY_SUMMARY":"Two samples cohorts were analysed for bladder cancer biomarkers selection. Untargeted urine RP UPLC-HRMS metabolomics profiling was utilized in SCAN MS mode and positive polarity. Dilute and shoot technique was employed for sample preparation.","INSTITUTE":"Lomonosov MSU","DEPARTMENT":"Chemistry","LABORATORY":"Mass spectrometry","LAST_NAME":"Plyushchenko","FIRST_NAME":"Ivan","ADDRESS":"Leninskie gory, 1/3","EMAIL":"plyush1993@bk.ru","PHONE":"+79160362200","SUBMIT_DATE":"2020-10-20"},

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"Additional sample data":{"Run_Order":"270","RAW_FILE_NAME":"270. s106_2 b11 MS 48.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"s107_1",
"Factors":{"Label":"TG","Batch":"b11"},
"Additional sample data":{"Run_Order":"259","RAW_FILE_NAME":"259. s107_1 b11 MS 61.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"s107_2",
"Factors":{"Label":"TG","Batch":"b11"},
"Additional sample data":{"Run_Order":"271","RAW_FILE_NAME":"271. s107_2 b11 MS 61.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"s108_1",
"Factors":{"Label":"TG","Batch":"b11"},
"Additional sample data":{"Run_Order":"260","RAW_FILE_NAME":"260. s108_1 b11 MS 25.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"s108_2",
"Factors":{"Label":"TG","Batch":"b11"},
"Additional sample data":{"Run_Order":"272","RAW_FILE_NAME":"272. s108_2 b11 MS 25.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"s110_1",
"Factors":{"Label":"TG","Batch":"b11"},
"Additional sample data":{"Run_Order":"262","RAW_FILE_NAME":"262. s110_1 b11 MS 21.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"s110_2",
"Factors":{"Label":"TG","Batch":"b11"},
"Additional sample data":{"Run_Order":"274","RAW_FILE_NAME":"274. s110_2 b11 MS 21.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"s111_1",
"Factors":{"Label":"TG","Batch":"b12"},
"Additional sample data":{"Run_Order":"277","RAW_FILE_NAME":"277. s111_1 b12 MS 2.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"s111_2",
"Factors":{"Label":"TG","Batch":"b12"},
"Additional sample data":{"Run_Order":"289","RAW_FILE_NAME":"289. s111_2 b12 MS 2.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"s113_1",
"Factors":{"Label":"TG","Batch":"b12"},
"Additional sample data":{"Run_Order":"279","RAW_FILE_NAME":"279. s113_1 b12 MS 52.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"s113_2",
"Factors":{"Label":"TG","Batch":"b12"},
"Additional sample data":{"Run_Order":"291","RAW_FILE_NAME":"291. s113_2 b12 MS 52.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"s114_1",
"Factors":{"Label":"TG","Batch":"b12"},
"Additional sample data":{"Run_Order":"280","RAW_FILE_NAME":"280. s114_1 b12 MS 57.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"s114_2",
"Factors":{"Label":"TG","Batch":"b12"},
"Additional sample data":{"Run_Order":"292","RAW_FILE_NAME":"292. s114_2 b12 MS 57.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"s115_1",
"Factors":{"Label":"TG","Batch":"b12"},
"Additional sample data":{"Run_Order":"281","RAW_FILE_NAME":"281. s115_1 b12 MS 40.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"s115_2",
"Factors":{"Label":"TG","Batch":"b12"},
"Additional sample data":{"Run_Order":"293","RAW_FILE_NAME":"293. s115_2 b12 MS 40.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"s118_1",
"Factors":{"Label":"TG","Batch":"b12"},
"Additional sample data":{"Run_Order":"285","RAW_FILE_NAME":"285. s118_1 b12 MS 44.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"s118_2",
"Factors":{"Label":"TG","Batch":"b12"},
"Additional sample data":{"Run_Order":"297","RAW_FILE_NAME":"297. s118_2 b12 MS 44.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"s119_1",
"Factors":{"Label":"TG","Batch":"b12"},
"Additional sample data":{"Run_Order":"286","RAW_FILE_NAME":"286. s119_1 b12 MS 50.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"s119_2",
"Factors":{"Label":"TG","Batch":"b12"},
"Additional sample data":{"Run_Order":"298","RAW_FILE_NAME":"298. s119_2 b12 MS 50.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"s121_1",
"Factors":{"Label":"TG","Batch":"b13"},
"Additional sample data":{"Run_Order":"302","RAW_FILE_NAME":"302. s121_1 b13 MS 19.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"s121_2",
"Factors":{"Label":"TG","Batch":"b13"},
"Additional sample data":{"Run_Order":"307","RAW_FILE_NAME":"307. s121_2 b13 MS 19.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"s122_1",
"Factors":{"Label":"TG","Batch":"b13"},
"Additional sample data":{"Run_Order":"303","RAW_FILE_NAME":"303. s122_1 b13 MS 64.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"s122_2",
"Factors":{"Label":"TG","Batch":"b13"},
"Additional sample data":{"Run_Order":"308","RAW_FILE_NAME":"308. s122_2 b13 MS 64.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"s123_1",
"Factors":{"Label":"TG","Batch":"b13"},
"Additional sample data":{"Run_Order":"304","RAW_FILE_NAME":"304. s123_1 b13 MS 1.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"s123_2",
"Factors":{"Label":"TG","Batch":"b13"},
"Additional sample data":{"Run_Order":"309","RAW_FILE_NAME":"309. s123_2 b13 MS 1.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"s12_1",
"Factors":{"Label":"TG","Batch":"b2"},
"Additional sample data":{"Run_Order":"28","RAW_FILE_NAME":"28. s12_1 b2 MS 41.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"s12_2",
"Factors":{"Label":"TG","Batch":"b2"},
"Additional sample data":{"Run_Order":"40","RAW_FILE_NAME":"40. s12_2 b2 MS 41.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"s15_1",
"Factors":{"Label":"TG","Batch":"b2"},
"Additional sample data":{"Run_Order":"31","RAW_FILE_NAME":"31. s15_1 b2 MS 9.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"s15_2",
"Factors":{"Label":"TG","Batch":"b2"},
"Additional sample data":{"Run_Order":"43","RAW_FILE_NAME":"43. s15_2 b2 MS 9.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"s16_1",
"Factors":{"Label":"TG","Batch":"b2"},
"Additional sample data":{"Run_Order":"33","RAW_FILE_NAME":"33. s16_1 b2 MS 60.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"s16_2",
"Factors":{"Label":"TG","Batch":"b2"},
"Additional sample data":{"Run_Order":"45","RAW_FILE_NAME":"45. s16_2 b2 MS 60.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"s17_1",
"Factors":{"Label":"TG","Batch":"b2"},
"Additional sample data":{"Run_Order":"34","RAW_FILE_NAME":"34. s17_1 b2 MS 43.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"s17_2",
"Factors":{"Label":"TG","Batch":"b2"},
"Additional sample data":{"Run_Order":"46","RAW_FILE_NAME":"46. s17_2 b2 MS 43.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"s22_1",
"Factors":{"Label":"TG","Batch":"b3"},
"Additional sample data":{"Run_Order":"53","RAW_FILE_NAME":"53. s22_1 b3 MS 22.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"s22_2",
"Factors":{"Label":"TG","Batch":"b3"},
"Additional sample data":{"Run_Order":"65","RAW_FILE_NAME":"65. s22_2 b3 MS 22.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"s24_1",
"Factors":{"Label":"TG","Batch":"b3"},
"Additional sample data":{"Run_Order":"55","RAW_FILE_NAME":"55. s24_1 b3 MS 30.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"s24_2",
"Factors":{"Label":"TG","Batch":"b3"},
"Additional sample data":{"Run_Order":"67","RAW_FILE_NAME":"67. s24_2 b3 MS 30.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"s26_1",
"Factors":{"Label":"TG","Batch":"b3"},
"Additional sample data":{"Run_Order":"58","RAW_FILE_NAME":"58. s26_1 b3 MS 46.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"s26_2",
"Factors":{"Label":"TG","Batch":"b3"},
"Additional sample data":{"Run_Order":"70","RAW_FILE_NAME":"70. s26_2 b3 MS 46.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"s28_1",
"Factors":{"Label":"TG","Batch":"b3"},
"Additional sample data":{"Run_Order":"60","RAW_FILE_NAME":"60. s28_1 b3 MS 7.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"s28_2",
"Factors":{"Label":"TG","Batch":"b3"},
"Additional sample data":{"Run_Order":"72","RAW_FILE_NAME":"72. s28_2 b3 MS 7.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"s30_1",
"Factors":{"Label":"TG","Batch":"b3"},
"Additional sample data":{"Run_Order":"62","RAW_FILE_NAME":"62. s30_1 b3 MS 42.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"s30_2",
"Factors":{"Label":"TG","Batch":"b3"},
"Additional sample data":{"Run_Order":"74","RAW_FILE_NAME":"74. s30_2 b3 MS 42.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"s31_1",
"Factors":{"Label":"TG","Batch":"b4"},
"Additional sample data":{"Run_Order":"77","RAW_FILE_NAME":"77. s31_1 b4 MS 5.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"s31_2",
"Factors":{"Label":"TG","Batch":"b4"},
"Additional sample data":{"Run_Order":"89","RAW_FILE_NAME":"89. s31_2 b4 MS 5.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"s32_1",
"Factors":{"Label":"TG","Batch":"b4"},
"Additional sample data":{"Run_Order":"78","RAW_FILE_NAME":"78. s32_1 b4 MS 55.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"s32_2",
"Factors":{"Label":"TG","Batch":"b4"},
"Additional sample data":{"Run_Order":"90","RAW_FILE_NAME":"90. s32_2 b4 MS 55.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"s34_1",
"Factors":{"Label":"TG","Batch":"b4"},
"Additional sample data":{"Run_Order":"80","RAW_FILE_NAME":"80. s34_1 b4 MS 12.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"s34_2",
"Factors":{"Label":"TG","Batch":"b4"},
"Additional sample data":{"Run_Order":"92","RAW_FILE_NAME":"92. s34_2 b4 MS 12.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"s35_1",
"Factors":{"Label":"TG","Batch":"b4"},
"Additional sample data":{"Run_Order":"81","RAW_FILE_NAME":"81. s35_1 b4 MS 29.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"s35_2",
"Factors":{"Label":"TG","Batch":"b4"},
"Additional sample data":{"Run_Order":"93","RAW_FILE_NAME":"93. s35_2 b4 MS 29.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"s38_1",
"Factors":{"Label":"TG","Batch":"b4"},
"Additional sample data":{"Run_Order":"85","RAW_FILE_NAME":"85. s38_1 b4 MS 27.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"s38_2",
"Factors":{"Label":"TG","Batch":"b4"},
"Additional sample data":{"Run_Order":"97","RAW_FILE_NAME":"97. s38_2 b4 MS 27.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"s39_1",
"Factors":{"Label":"TG","Batch":"b4"},
"Additional sample data":{"Run_Order":"86","RAW_FILE_NAME":"86. s39_1 b4 MS 31.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"s39_2",
"Factors":{"Label":"TG","Batch":"b4"},
"Additional sample data":{"Run_Order":"98","RAW_FILE_NAME":"98. s39_2 b4 MS 31.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"s40_1",
"Factors":{"Label":"TG","Batch":"b4"},
"Additional sample data":{"Run_Order":"87","RAW_FILE_NAME":"87. s40_1 b4 MS 58.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"s40_2",
"Factors":{"Label":"TG","Batch":"b4"},
"Additional sample data":{"Run_Order":"99","RAW_FILE_NAME":"99. s40_2 b4 MS 58.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"s43_1",
"Factors":{"Label":"TG","Batch":"b5"},
"Additional sample data":{"Run_Order":"104","RAW_FILE_NAME":"104. s43_1 b5 MS 47.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"s43_2",
"Factors":{"Label":"TG","Batch":"b5"},
"Additional sample data":{"Run_Order":"116","RAW_FILE_NAME":"116. s43_2 b5 MS 47.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"s44_1",
"Factors":{"Label":"TG","Batch":"b5"},
"Additional sample data":{"Run_Order":"105","RAW_FILE_NAME":"105. s44_1 b5 MS 4.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"s44_2",
"Factors":{"Label":"TG","Batch":"b5"},
"Additional sample data":{"Run_Order":"117","RAW_FILE_NAME":"117. s44_2 b5 MS 4.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"s47_1",
"Factors":{"Label":"TG","Batch":"b5"},
"Additional sample data":{"Run_Order":"109","RAW_FILE_NAME":"109. s47_1 b5 MS 3.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"s47_2",
"Factors":{"Label":"TG","Batch":"b5"},
"Additional sample data":{"Run_Order":"121","RAW_FILE_NAME":"121. s47_2 b5 MS 3.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"s49_1",
"Factors":{"Label":"TG","Batch":"b5"},
"Additional sample data":{"Run_Order":"111","RAW_FILE_NAME":"111. s49_1 b5 MS 34.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"s49_2",
"Factors":{"Label":"TG","Batch":"b5"},
"Additional sample data":{"Run_Order":"123","RAW_FILE_NAME":"123. s49_2 b5 MS 34.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"s53_1",
"Factors":{"Label":"TG","Batch":"b6"},
"Additional sample data":{"Run_Order":"129","RAW_FILE_NAME":"129. s53_1 b6 MS 54.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"s53_2",
"Factors":{"Label":"TG","Batch":"b6"},
"Additional sample data":{"Run_Order":"141","RAW_FILE_NAME":"141. s53_2 b6 MS 54.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"s54_1",
"Factors":{"Label":"TG","Batch":"b6"},
"Additional sample data":{"Run_Order":"130","RAW_FILE_NAME":"130. s54_1 b6 MS 63.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"s54_2",
"Factors":{"Label":"TG","Batch":"b6"},
"Additional sample data":{"Run_Order":"142","RAW_FILE_NAME":"142. s54_2 b6 MS 63.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"s56_1",
"Factors":{"Label":"TG","Batch":"b6"},
"Additional sample data":{"Run_Order":"133","RAW_FILE_NAME":"133. s56_1 b6 MS 8.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"s56_2",
"Factors":{"Label":"TG","Batch":"b6"},
"Additional sample data":{"Run_Order":"145","RAW_FILE_NAME":"145. s56_2 b6 MS 8.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"s57_1",
"Factors":{"Label":"TG","Batch":"b6"},
"Additional sample data":{"Run_Order":"134","RAW_FILE_NAME":"134. s57_1 b6 MS 18.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"s57_2",
"Factors":{"Label":"TG","Batch":"b6"},
"Additional sample data":{"Run_Order":"146","RAW_FILE_NAME":"146. s57_2 b6 MS 18.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"s58_1",
"Factors":{"Label":"TG","Batch":"b6"},
"Additional sample data":{"Run_Order":"135","RAW_FILE_NAME":"135. s58_1 b6 MS 51.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"s58_2",
"Factors":{"Label":"TG","Batch":"b6"},
"Additional sample data":{"Run_Order":"147","RAW_FILE_NAME":"147. s58_2 b6 MS 51.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"s62_1",
"Factors":{"Label":"TG","Batch":"b7"},
"Additional sample data":{"Run_Order":"153","RAW_FILE_NAME":"153. s62_1 b7 MS 35.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"s62_2",
"Factors":{"Label":"TG","Batch":"b7"},
"Additional sample data":{"Run_Order":"165","RAW_FILE_NAME":"165. s62_2 b7 MS 35.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"s64_1",
"Factors":{"Label":"TG","Batch":"b7"},
"Additional sample data":{"Run_Order":"155","RAW_FILE_NAME":"155. s64_1 b7 MS 45.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"s64_2",
"Factors":{"Label":"TG","Batch":"b7"},
"Additional sample data":{"Run_Order":"167","RAW_FILE_NAME":"167. s64_2 b7 MS 45.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"s66_1",
"Factors":{"Label":"TG","Batch":"b7"},
"Additional sample data":{"Run_Order":"158","RAW_FILE_NAME":"158. s66_1 b7 MS 49.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"s66_2",
"Factors":{"Label":"TG","Batch":"b7"},
"Additional sample data":{"Run_Order":"170","RAW_FILE_NAME":"170. s66_2 b7 MS 49.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"s68_1",
"Factors":{"Label":"TG","Batch":"b7"},
"Additional sample data":{"Run_Order":"160","RAW_FILE_NAME":"160. s68_1 b7 MS 24.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"s68_2",
"Factors":{"Label":"TG","Batch":"b7"},
"Additional sample data":{"Run_Order":"172","RAW_FILE_NAME":"172. s68_2 b7 MS 24.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"s72_1",
"Factors":{"Label":"TG","Batch":"b8"},
"Additional sample data":{"Run_Order":"178","RAW_FILE_NAME":"178. s72_1 b8 MS 38.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"s72_2",
"Factors":{"Label":"TG","Batch":"b8"},
"Additional sample data":{"Run_Order":"190","RAW_FILE_NAME":"190. s72_2 b8 MS 38.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"s75_1",
"Factors":{"Label":"TG","Batch":"b8"},
"Additional sample data":{"Run_Order":"181","RAW_FILE_NAME":"181. s75_1 b8 MS 16.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"s75_2",
"Factors":{"Label":"TG","Batch":"b8"},
"Additional sample data":{"Run_Order":"193","RAW_FILE_NAME":"193. s75_2 b8 MS 16.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"s76_1",
"Factors":{"Label":"TG","Batch":"b8"},
"Additional sample data":{"Run_Order":"183","RAW_FILE_NAME":"183. s76_1 b8 MS 14.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"s76_2",
"Factors":{"Label":"TG","Batch":"b8"},
"Additional sample data":{"Run_Order":"195","RAW_FILE_NAME":"195. s76_2 b8 MS 14.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"s83_1",
"Factors":{"Label":"TG","Batch":"b9"},
"Additional sample data":{"Run_Order":"204","RAW_FILE_NAME":"204. s83_1 b9 MS 59.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"s83_2",
"Factors":{"Label":"TG","Batch":"b9"},
"Additional sample data":{"Run_Order":"216","RAW_FILE_NAME":"216. s83_2 b9 MS 59.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"s87_1",
"Factors":{"Label":"TG","Batch":"b9"},
"Additional sample data":{"Run_Order":"209","RAW_FILE_NAME":"209. s87_1 b9 MS 13.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"s87_2",
"Factors":{"Label":"TG","Batch":"b9"},
"Additional sample data":{"Run_Order":"221","RAW_FILE_NAME":"221. s87_2 b9 MS 13.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"s89_1",
"Factors":{"Label":"TG","Batch":"b9"},
"Additional sample data":{"Run_Order":"211","RAW_FILE_NAME":"211. s89_1 b9 MS 17.CDF"}
},
{
"Subject ID":"-",
"Sample ID":"s89_2",
"Factors":{"Label":"TG","Batch":"b9"},
"Additional sample data":{"Run_Order":"223","RAW_FILE_NAME":"223. s89_2 b9 MS 17.CDF"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"All morning fasting urine samples were collected in sterilized plastic sealed falcons for this study and were frozen in the refrigerator at -80 °C. All the samples were defrosted at room temperature prior the analysis. The quality control (QC) sample was prepared from a mix of all urine samples that were participated in this research in equal volume, then were filled into separate containers and were stored together with other samples. A new aliquot (from individual container) of QC was used in each new day of analysis.","SAMPLE_TYPE":"Urine","STORAGE_CONDITIONS":"-80℃"},

"TREATMENT":{"TREATMENT_SUMMARY":"Creatinine level, age, sex and clinical diagnosis were collected for study samples as meta-data. The study included urine samples from patients with bladder cancer (TG) and healthy controls (CG) matched with the TG group for age and sex."},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"Briefly, dilute and shoot technique was utilized. Prior to analysis, samples were defrosted at room temperature and vortexed vigorously and centrifuged at 16000 rpm for 15 min, then aliquots of the supernatant were diluted in 5-fold by deionized water with a final papaverine concentration of 0.2 µg mL-1 (IS), vortexed vigorously and centrifuged at 16000 rpm for 15 min and then aliquots of supernatant were placed into vials.","PROCESSING_STORAGE_CONDITIONS":"Room temperature","EXTRACT_STORAGE":"Room temperature"},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_SUMMARY":"The apparatus consisted of a two LC-20AD pumps (Shimadzu, Japan), an automatic sample injector, coupled on-line with an LCMS-IT-TOF (Shimadzu, Japan) mass spectrometer with an electrospray ionization source. The HPLC separation was conducted on a 2.1 × 100 mm Waters Acquity UPLC BEH; 1.7 μm column (Waters, Milford MA, USA) with 2.1 × 5 mm UHPLC Guard 3PK Zorbax SB-C18 1.8 μm guard column (Agilent Technologies, USA). Two solvents were used: (A) deionized water with 0,1% formic acid, and (B) MeCN. After a 5 min hold at 5% solvent B, elution was performed according to the following conditions: from 5% B to 40% B in 20 min; to 95% B in 7 min; keeping constant for 10 min, to 5% B in 3 min, followed by 5 min of equilibration on the initial conditions. Total analysis time was 50 min. Column temperature was 35˚C. Autosampler tray temperature was 4˚C.","INSTRUMENT_NAME":"Shimadzu 20AD","COLUMN_NAME":"Waters Acquity BEH C18 (100 x 2mm,1.7um)","COLUMN_PRESSURE":"300-500 bar","COLUMN_TEMPERATURE":"35","FLOW_GRADIENT":"non-linear","FLOW_RATE":"0.3 ml/min","INJECTION_TEMPERATURE":"5","INTERNAL_STANDARD":"papaverine","SAMPLE_INJECTION":"5 mkl","SOLVENT_A":"100% water; 0.1% formic acid","SOLVENT_B":"100% acetonitrile","ANALYTICAL_TIME":"50 min","CHROMATOGRAPHY_TYPE":"Reversed phase"},

"ANALYSIS":{"ANALYSIS_TYPE":"MS","SOFTWARE_VERSION":"LabSolution 3.80.410","DATA_FORMAT":".lcd and .CDF"},

"MS":{"INSTRUMENT_NAME":"Shimadzu LCMS-IT-TOF","INSTRUMENT_TYPE":"Other","MS_TYPE":"ESI","MS_COMMENTS":"The apparatus consisted of a two LC-20AD pumps (Shimadzu, Japan), an automatic sample injector, coupled on-line with an LCMS-IT-TOF (Shimadzu, Japan) mass spectrometer. The column effluent was analyzed by ESI-MS. MS detection was operated in positive ionisation mode with the following parameters: detector voltage, 1.53 kV; interface voltage, +4.5 kV; CDL (curve desolvation line) temperature, 200 ˚C; block heater temperature, 200 ˚C; nebulizing gas flow (He), 1.5 L/min; drying gas pressure, 100 kPa. Full scan MS data were acquired in the range of 80–850 m/z (ion accumulation time, 30 ms; event time, 300 ms; repeat = 3.","ION_MODE":"POSITIVE","CAPILLARY_VOLTAGE":"+4.5 kV","DRY_GAS_FLOW":"100 kPa","HELIUM_FLOW":"1.5 ml/min","ION_SOURCE_TEMPERATURE":"200 ˚C","IONIZATION":"positive","MASS_ACCURACY":"15 ppm","SOURCE_TEMPERATURE":"200 ˚C","CDL_TEMPERATURE":"200 ˚C","MS_RESULTS_FILE":"ST001682_AN002746_Results.txt UNITS:area Has m/z:Yes Has RT:Yes RT units:Seconds"}

}