#METABOLOMICS WORKBENCH xzang_20180607_225826 DATATRACK_ID:1408 STUDY_ID:ST001042 ANALYSIS_ID:AN001705 PROJECT_ID:PR000698 VERSION 1 CREATED_ON August 23, 2018, 4:27 pm #PROJECT PR:PROJECT_TITLE Non-targeted serum metabolomic profiling of prostate cancer patients (FI-TWIM-MS PR:PROJECT_TITLE PCa ) PR:PROJECT_SUMMARY Flow injection ion mobility mass spectrometry data for non-targeted serum PR:PROJECT_SUMMARY metabolomic profiling of prostate cancer patients and healthy individuals PR:INSTITUTE Georgia Institute of Technology PR:LAST_NAME ZANG PR:FIRST_NAME XIAOLING PR:ADDRESS 901 Atlantic Drive Atlanta, GA 30332-0400 PR:EMAIL xzang3@gatech.edu PR:PHONE 404-385-0381 #STUDY ST:STUDY_TITLE Non-targeted serum metabolomic profiling of prostate cancer patients (FI-TWIM-MS ST:STUDY_TITLE PCa ) ST:STUDY_SUMMARY Non-targeted metabolomics study of serum samples from prostate cancer and ST:STUDY_SUMMARY healthy individuals using flow injection ion mobility mass spectrometry ST:INSTITUTE Georgia Institute of Technology ST:LAST_NAME ZANG ST:FIRST_NAME XIAOLING ST:ADDRESS 901 Atlantic Drive Atlanta, GA 30332-0400 ST:EMAIL xzang3@gatech.edu ST:PHONE 4043850381 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - 29H Class:Healthy SUBJECT_SAMPLE_FACTORS - 6H Class:Healthy SUBJECT_SAMPLE_FACTORS - 37H Class:Healthy SUBJECT_SAMPLE_FACTORS - 52H Class:Healthy SUBJECT_SAMPLE_FACTORS - 34H Class:Healthy SUBJECT_SAMPLE_FACTORS - 56H Class:Healthy SUBJECT_SAMPLE_FACTORS - 13H Class:Healthy SUBJECT_SAMPLE_FACTORS - 31H Class:Healthy SUBJECT_SAMPLE_FACTORS - 11H Class:Healthy SUBJECT_SAMPLE_FACTORS - 10H Class:Healthy SUBJECT_SAMPLE_FACTORS - 9H Class:Healthy SUBJECT_SAMPLE_FACTORS - 35H Class:Healthy SUBJECT_SAMPLE_FACTORS - 45H Class:Healthy SUBJECT_SAMPLE_FACTORS - 41H Class:Healthy SUBJECT_SAMPLE_FACTORS - 40H Class:Healthy SUBJECT_SAMPLE_FACTORS - 49H Class:Healthy SUBJECT_SAMPLE_FACTORS - 33H Class:Healthy SUBJECT_SAMPLE_FACTORS - 8H Class:Healthy SUBJECT_SAMPLE_FACTORS - 28H Class:Healthy SUBJECT_SAMPLE_FACTORS - 23H Class:Healthy SUBJECT_SAMPLE_FACTORS - 44H Class:Healthy SUBJECT_SAMPLE_FACTORS - 7H Class:Healthy SUBJECT_SAMPLE_FACTORS - 54H Class:Healthy SUBJECT_SAMPLE_FACTORS - 57H Class:Healthy SUBJECT_SAMPLE_FACTORS - 12H Class:Healthy SUBJECT_SAMPLE_FACTORS - 42H Class:Healthy SUBJECT_SAMPLE_FACTORS - 46H Class:Healthy SUBJECT_SAMPLE_FACTORS - 55H Class:Healthy SUBJECT_SAMPLE_FACTORS - 14H Class:Healthy SUBJECT_SAMPLE_FACTORS - 24H Class:Healthy SUBJECT_SAMPLE_FACTORS - 48H Class:Healthy SUBJECT_SAMPLE_FACTORS - 20H Class:Healthy SUBJECT_SAMPLE_FACTORS - 16H Class:Healthy SUBJECT_SAMPLE_FACTORS - 30H Class:Healthy SUBJECT_SAMPLE_FACTORS - 17H Class:Healthy SUBJECT_SAMPLE_FACTORS - 27H Class:Healthy SUBJECT_SAMPLE_FACTORS - 50H Class:Healthy SUBJECT_SAMPLE_FACTORS - 21H Class:Healthy SUBJECT_SAMPLE_FACTORS - 15H Class:Healthy SUBJECT_SAMPLE_FACTORS - 19H Class:Healthy SUBJECT_SAMPLE_FACTORS - 39H Class:Healthy SUBJECT_SAMPLE_FACTORS - 47H Class:Healthy SUBJECT_SAMPLE_FACTORS - 54C Class:Cancer SUBJECT_SAMPLE_FACTORS - 56C Class:Cancer SUBJECT_SAMPLE_FACTORS - 154C Class:Cancer SUBJECT_SAMPLE_FACTORS - 68C Class:Cancer SUBJECT_SAMPLE_FACTORS - 10C Class:Cancer SUBJECT_SAMPLE_FACTORS - 9C Class:Cancer SUBJECT_SAMPLE_FACTORS - 78C Class:Cancer SUBJECT_SAMPLE_FACTORS - 62C Class:Cancer SUBJECT_SAMPLE_FACTORS - 88C Class:Cancer SUBJECT_SAMPLE_FACTORS - 132C Class:Cancer SUBJECT_SAMPLE_FACTORS - 66C Class:Cancer SUBJECT_SAMPLE_FACTORS - 74C Class:Cancer SUBJECT_SAMPLE_FACTORS - 1C Class:Cancer SUBJECT_SAMPLE_FACTORS - 130C Class:Cancer SUBJECT_SAMPLE_FACTORS - 114C Class:Cancer SUBJECT_SAMPLE_FACTORS - 112C Class:Cancer SUBJECT_SAMPLE_FACTORS - 21C Class:Cancer SUBJECT_SAMPLE_FACTORS - 142C Class:Cancer SUBJECT_SAMPLE_FACTORS - 118C Class:Cancer SUBJECT_SAMPLE_FACTORS - 170C Class:Cancer SUBJECT_SAMPLE_FACTORS - 52C Class:Cancer SUBJECT_SAMPLE_FACTORS - 122C Class:Cancer SUBJECT_SAMPLE_FACTORS - 108C Class:Cancer SUBJECT_SAMPLE_FACTORS - 64C Class:Cancer SUBJECT_SAMPLE_FACTORS - 72C Class:Cancer SUBJECT_SAMPLE_FACTORS - 98C Class:Cancer SUBJECT_SAMPLE_FACTORS - 148C Class:Cancer SUBJECT_SAMPLE_FACTORS - 116C Class:Cancer SUBJECT_SAMPLE_FACTORS - 96C Class:Cancer SUBJECT_SAMPLE_FACTORS - 166C Class:Cancer SUBJECT_SAMPLE_FACTORS - 17C Class:Cancer SUBJECT_SAMPLE_FACTORS - 140C Class:Cancer SUBJECT_SAMPLE_FACTORS - 60C Class:Cancer SUBJECT_SAMPLE_FACTORS - 36C Class:Cancer SUBJECT_SAMPLE_FACTORS - 20C Class:Cancer SUBJECT_SAMPLE_FACTORS - 100C Class:Cancer SUBJECT_SAMPLE_FACTORS - 81C Class:Cancer SUBJECT_SAMPLE_FACTORS - 14C Class:Cancer SUBJECT_SAMPLE_FACTORS - 164C Class:Cancer SUBJECT_SAMPLE_FACTORS - 152C Class:Cancer SUBJECT_SAMPLE_FACTORS - 134C Class:Cancer SUBJECT_SAMPLE_FACTORS - 158C Class:Cancer SUBJECT_SAMPLE_FACTORS - 168C Class:Cancer SUBJECT_SAMPLE_FACTORS - 3C Class:Cancer SUBJECT_SAMPLE_FACTORS - 146C Class:Cancer SUBJECT_SAMPLE_FACTORS - 94C Class:Cancer SUBJECT_SAMPLE_FACTORS - 34C Class:Cancer SUBJECT_SAMPLE_FACTORS - 136C Class:Cancer SUBJECT_SAMPLE_FACTORS - 172C Class:Cancer SUBJECT_SAMPLE_FACTORS - 120C Class:Cancer SUBJECT_SAMPLE_FACTORS - 35C Class:Cancer SUBJECT_SAMPLE_FACTORS - 156C Class:Cancer SUBJECT_SAMPLE_FACTORS - 48C Class:Cancer SUBJECT_SAMPLE_FACTORS - 144C Class:Cancer SUBJECT_SAMPLE_FACTORS - 110C Class:Cancer SUBJECT_SAMPLE_FACTORS - 160C Class:Cancer SUBJECT_SAMPLE_FACTORS - 45C Class:Cancer SUBJECT_SAMPLE_FACTORS - 70C Class:Cancer SUBJECT_SAMPLE_FACTORS - 150C Class:Cancer SUBJECT_SAMPLE_FACTORS - 92C Class:Cancer SUBJECT_SAMPLE_FACTORS - 58C Class:Cancer #COLLECTION CO:COLLECTION_SUMMARY After approval by the Institutional Review Board (IRB), blood samples were CO:COLLECTION_SUMMARY collected at Saint Joseph’s Hospital of Atlanta (GA, USA) by venipuncture from CO:COLLECTION_SUMMARY each donor into evacuated blood collection tubes that contained no CO:COLLECTION_SUMMARY anticoagulant. Serum was obtained by centrifugation at 5000 rpm for 5 min at 4 CO:COLLECTION_SUMMARY °C. Immediately after centrifugation, 200 μL aliquots of serum were frozen and CO:COLLECTION_SUMMARY stored at −80 °C for further use. The sample collection and storage CO:COLLECTION_SUMMARY procedures for PCa patients and controls were identical. CO:SAMPLE_TYPE Blood (serum) #TREATMENT TR:TREATMENT_SUMMARY Prostate cancer patients and healthy individuals #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Frozen serum samples were thawed on ice, and 300 µL of extraction solution SP:SAMPLEPREP_SUMMARY (acetone: acetonitrile: methanol 1:1:1, cooled to -20 ˚C) was added to 100 µL SP:SAMPLEPREP_SUMMARY of serum. Samples were vortex-mixed for 20 s and centrifuged at 16,000 × g for SP:SAMPLEPREP_SUMMARY 5 min to pellet proteins. To remove most lipids and other non-polar metabolites, SP:SAMPLEPREP_SUMMARY 800 µL of dichloromethane was added to ~350 µL of supernatant and SP:SAMPLEPREP_SUMMARY vortex-mixed. Following the addition of 250 µL deionized water, samples were SP:SAMPLEPREP_SUMMARY vortex-mixed and kept on ice for 10 min. The aqueous phase was subject to SP:SAMPLEPREP_SUMMARY FI-TWIM-MS analysis. Sample blanks were prepared using deionized water instead SP:SAMPLEPREP_SUMMARY of serum following the same procedure. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE None (Direct infusion) CH:INSTRUMENT_NAME Waters CH:COLUMN_NAME none #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:MS_COMMENTS - MS:INSTRUMENT_NAME Waters Synapt G2 S QTOF MS:INSTRUMENT_TYPE QTOF MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_RESULTS_FILE ST001042_AN001705_Results.txt UNITS:peak area #END