#METABOLOMICS WORKBENCH jiangky123_20250210_180843 DATATRACK_ID:5614 STUDY_ID:ST003740 ANALYSIS_ID:AN006140 PROJECT_ID:PR002326 VERSION 1 CREATED_ON February 19, 2025, 10:20 pm #PROJECT PR:PROJECT_TITLE Distinct metabolic signatures in non-small cell lung cancer subtype: PR:PROJECT_TITLE metabolomics and lipidomics for accurate differentiation of adenocarcinoma and PR:PROJECT_TITLE squamous cell carcinoma PR:PROJECT_TYPE Discovery of Lung Cancer Biomarkers PR:PROJECT_SUMMARY The lack of rapid differentiating biomarkers for adenocarcinoma (LUAD) and PR:PROJECT_SUMMARY squamous cell carcinoma (LUSC) hampers non-small cell lung cancer (NSCLC) PR:PROJECT_SUMMARY treatment. To identify distinct biomarkers capable of distinguishing these two PR:PROJECT_SUMMARY subtypes, we conducted non-targeted metabolomics and targeted MS analysis using PR:PROJECT_SUMMARY LC-MS on the LUAD and LUSC patients, as well as a healthy control group. PR:PROJECT_SUMMARY Compared to the controls, 29 and 30 differential metabolites were identified in PR:PROJECT_SUMMARY LUAD and LUSC patients respectively, mainly amino acids, phospholipids, and PR:PROJECT_SUMMARY purines. Targeted MS analysis was performed on the validation cohort and machine PR:PROJECT_SUMMARY learning was used to screen differential metabolites as biomarker panels. PR:PROJECT_SUMMARY Specifically, N-acetylneuraminate, glutamine, indole-lactic acid, orotic acid, PR:PROJECT_SUMMARY and pyruvate were identified as a biomarker panel to distinguish the LUAD from PR:PROJECT_SUMMARY controls (AUC=0.965). Moreover, combining N-acetylneuraminate, aspartate, orotic PR:PROJECT_SUMMARY acid, lysine, and N2,N2-dimethylguanosine as a good biomarker panel for PR:PROJECT_SUMMARY discriminating the LUSC patients from healthy volunteers (AUC=0.943). Lipid PR:PROJECT_SUMMARY profile showed that 7 PEs, 1 LPI, 1 PA, and 1 PS were identified as potential PR:PROJECT_SUMMARY biomarkers for diagnosing LUAD with AUC value of 1.00, and 8 SMs, 1 PE, and 1 PS PR:PROJECT_SUMMARY were identified for distinguish LUSC with AUC value of 1.00. Notably, the PR:PROJECT_SUMMARY biomarkers panel compose of SM (24:1), PE (16:0e/18:1), LPE (17:0), and PE PR:PROJECT_SUMMARY (14:0/18:2) also could discriminate the LUAD and LUSC patients with AUC value of PR:PROJECT_SUMMARY 0.948. Overall, LUAD and LUSC demonstrate distinct metabolic and lipidic PR:PROJECT_SUMMARY profiles. The identified biomarkers can rapidly discriminate LUAD and LUSC PR:PROJECT_SUMMARY patients from healthy volunteers and differentiate NSCLC subtypes, aiding in PR:PROJECT_SUMMARY clinical diagnosis and treatment decisions. PR:INSTITUTE Wenzhou Medical University PR:DEPARTMENT School of Pharmaceutical Sciences PR:LABORATORY NMR Laboratory PR:LAST_NAME jiang PR:FIRST_NAME kaiyuan PR:ADDRESS Wenzhou Medical University, Ouhai District, Wenzhou City, Zhejiang Province, PR:ADDRESS China PR:EMAIL jiangkyxf@163.com PR:PHONE +86 18621086505 #STUDY ST:STUDY_TITLE Distinct metabolic signatures in non-small cell lung cancer subtype: ST:STUDY_TITLE metabolomics and lipidomics for accurate differentiation of adenocarcinoma and ST:STUDY_TITLE squamous cell carcinoma ST:STUDY_SUMMARY The lack of rapid differentiating biomarkers for adenocarcinoma (LUAD) and ST:STUDY_SUMMARY squamous cell carcinoma (LUSC) hampers non-small cell lung cancer (NSCLC) ST:STUDY_SUMMARY treatment. To identify distinct biomarkers capable of distinguishing these two ST:STUDY_SUMMARY subtypes, we conducted non-targeted metabolomics and targeted MS analysis using ST:STUDY_SUMMARY LC-MS on the LUAD and LUSC patients, as well as a healthy control group. ST:STUDY_SUMMARY Compared to the controls, 29 and 30 differential metabolites were identified in ST:STUDY_SUMMARY LUAD and LUSC patients respectively, mainly amino acids, phospholipids, and ST:STUDY_SUMMARY purines. Targeted MS analysis was performed on the validation cohort and machine ST:STUDY_SUMMARY learning was used to screen differential metabolites as biomarker panels. ST:STUDY_SUMMARY Specifically, N-acetylneuraminate, glutamine, indole-lactic acid, orotic acid, ST:STUDY_SUMMARY and pyruvate were identified as a biomarker panel to distinguish the LUAD from ST:STUDY_SUMMARY controls (AUC=0.965). Moreover, combining N-acetylneuraminate, aspartate, orotic ST:STUDY_SUMMARY acid, lysine, and N2,N2-dimethylguanosine as a good biomarker panel for ST:STUDY_SUMMARY discriminating the LUSC patients from healthy volunteers (AUC=0.943). Lipid ST:STUDY_SUMMARY profile showed that 7 PEs, 1 LPI, 1 PA, and 1 PS were identified as potential ST:STUDY_SUMMARY biomarkers for diagnosing LUAD with AUC value of 1.00, and 8 SMs, 1 PE, and 1 PS ST:STUDY_SUMMARY were identified for distinguish LUSC with AUC value of 1.00. Notably, the ST:STUDY_SUMMARY biomarkers panel compose of SM (24:1), PE (16:0e/18:1), LPE (17:0), and PE ST:STUDY_SUMMARY (14:0/18:2) also could discriminate the LUAD and LUSC patients with AUC value of ST:STUDY_SUMMARY 0.948. Overall, LUAD and LUSC demonstrate distinct metabolic and lipidic ST:STUDY_SUMMARY profiles. The identified biomarkers can rapidly discriminate LUAD and LUSC ST:STUDY_SUMMARY patients from healthy volunteers and differentiate NSCLC subtypes, aiding in ST:STUDY_SUMMARY clinical diagnosis and treatment decisions. ST:INSTITUTE Wenzhou Medical University ST:LAST_NAME jiang ST:FIRST_NAME kaiyuan ST:ADDRESS Wenzhou Medical University, Ouhai District, Wenzhou City, Zhejiang Province, ST:ADDRESS China ST:EMAIL jiangkyxf@163.com ST:PHONE +86 18621086505 ST:NUM_GROUPS 3 #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]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS - 2 Sample source:plasma | Sample_type:LUAD RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=2.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-2.mzXML SUBJECT_SAMPLE_FACTORS - 8 Sample source:plasma | Sample_type:LUSC RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=8.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-8.mzXML SUBJECT_SAMPLE_FACTORS - 9 Sample source:plasma | Sample_type:LUSC RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=9.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-9.mzXML SUBJECT_SAMPLE_FACTORS - 10 Sample source:plasma | Sample_type:LUAD RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=10.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-10.mzXML SUBJECT_SAMPLE_FACTORS - 12 Sample source:plasma | Sample_type:LUSC RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=12.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-12.mzXML SUBJECT_SAMPLE_FACTORS - 13 Sample source:plasma | Sample_type:LUAD RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=13.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-13.mzXML SUBJECT_SAMPLE_FACTORS - 19 Sample source:plasma | Sample_type:LUAD RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=19.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-19.mzXML SUBJECT_SAMPLE_FACTORS - 21 Sample source:plasma | Sample_type:LUSC RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=21.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-21.mzXML SUBJECT_SAMPLE_FACTORS - 23 Sample source:plasma | Sample_type:LUAD RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=23.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-23.mzXML SUBJECT_SAMPLE_FACTORS - 25 Sample source:plasma | Sample_type:LUSC RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=25.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-25.mzXML SUBJECT_SAMPLE_FACTORS - 27 Sample source:plasma | Sample_type:LUSC RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=27.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-27.mzXML SUBJECT_SAMPLE_FACTORS - 28 Sample source:plasma | Sample_type:LUAD RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=28.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-28.mzXML SUBJECT_SAMPLE_FACTORS - 36 Sample source:plasma | Sample_type:LUSC RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=36.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-36.mzXML SUBJECT_SAMPLE_FACTORS - 38 Sample source:plasma | Sample_type:LUSC RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=38.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-38.mzXML SUBJECT_SAMPLE_FACTORS - 41 Sample source:plasma | Sample_type:LUAD RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=41.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-41.mzXML SUBJECT_SAMPLE_FACTORS - 45 Sample source:plasma | Sample_type:LUSC RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=45.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-45.mzXML SUBJECT_SAMPLE_FACTORS - 49 Sample source:plasma | Sample_type:LUSC RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=49.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-49.mzXML SUBJECT_SAMPLE_FACTORS - 51 Sample source:plasma | Sample_type:LUSC RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=51.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-51.mzXML SUBJECT_SAMPLE_FACTORS - 53 Sample source:plasma | Sample_type:LUAD RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=53.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-53.mzXML SUBJECT_SAMPLE_FACTORS - 55 Sample source:plasma | Sample_type:LUAD RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=55.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-55.mzXML SUBJECT_SAMPLE_FACTORS - 56 Sample source:plasma | Sample_type:LUSC RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=56.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-56.mzXML SUBJECT_SAMPLE_FACTORS - 57 Sample source:plasma | Sample_type:LUSC RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=57.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-57.mzXML SUBJECT_SAMPLE_FACTORS - 58 Sample source:plasma | Sample_type:LUAD RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=58.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-58.mzXML SUBJECT_SAMPLE_FACTORS - 61 Sample source:plasma | Sample_type:LUSC RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=61.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-61.mzXML SUBJECT_SAMPLE_FACTORS - 64 Sample source:plasma | Sample_type:LUSC RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=64.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-64.mzXML SUBJECT_SAMPLE_FACTORS - 66 Sample source:plasma | Sample_type:LUSC RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=66.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-66.mzXML SUBJECT_SAMPLE_FACTORS - 67 Sample source:plasma | Sample_type:LUAD RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=67.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-67.mzXML SUBJECT_SAMPLE_FACTORS - 68 Sample source:plasma | Sample_type:LUAD RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=68.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-68.mzXML SUBJECT_SAMPLE_FACTORS - 70 Sample source:plasma | Sample_type:LUAD RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=70.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-70.mzXML SUBJECT_SAMPLE_FACTORS - 72 Sample source:plasma | Sample_type:LUAD RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=72.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-72.mzXML SUBJECT_SAMPLE_FACTORS - 74 Sample source:plasma | Sample_type:LUAD RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=74.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-74.mzXML SUBJECT_SAMPLE_FACTORS - 80 Sample source:plasma | Sample_type:LUSC RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=80.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-80.mzXML SUBJECT_SAMPLE_FACTORS - 81 Sample source:plasma | Sample_type:LUAD RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=81.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-81.mzXML SUBJECT_SAMPLE_FACTORS - 84 Sample source:plasma | Sample_type:LUAD RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=84.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-84.mzXML SUBJECT_SAMPLE_FACTORS - 87 Sample source:plasma | Sample_type:LUAD RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=87.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-87.mzXML SUBJECT_SAMPLE_FACTORS - 88 Sample source:plasma | Sample_type:LUSC RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=88.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-88.mzXML SUBJECT_SAMPLE_FACTORS - 91 Sample source:plasma | Sample_type:LUSC RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=91.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-91.mzXML SUBJECT_SAMPLE_FACTORS - 93 Sample source:plasma | Sample_type:LUAD RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=93.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-93.mzXML SUBJECT_SAMPLE_FACTORS - 95 Sample source:plasma | Sample_type:LUSC RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=95.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-95.mzXML SUBJECT_SAMPLE_FACTORS - 96 Sample source:plasma | Sample_type:LUAD RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=96.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-96.mzXML SUBJECT_SAMPLE_FACTORS - 97 Sample source:plasma | Sample_type:LUAD RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=97.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-97.mzXML SUBJECT_SAMPLE_FACTORS - 99 Sample source:plasma | Sample_type:LUSC RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=99.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-99.mzXML SUBJECT_SAMPLE_FACTORS - 104 Sample source:plasma | Sample_type:LUAD RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=104.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-104.mzXML SUBJECT_SAMPLE_FACTORS - 106 Sample source:plasma | Sample_type:LUAD RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=106.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-106.mzXML SUBJECT_SAMPLE_FACTORS - 109 Sample source:plasma | Sample_type:LUSC RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=109.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-109.mzXML SUBJECT_SAMPLE_FACTORS - 114 Sample source:plasma | Sample_type:LUSC RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=114.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-114.mzXML SUBJECT_SAMPLE_FACTORS - 119 Sample source:plasma | Sample_type:LUSC RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=119.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-119.mzXML SUBJECT_SAMPLE_FACTORS - 121 Sample source:plasma | Sample_type:LUAD RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=121.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-121.mzXML SUBJECT_SAMPLE_FACTORS - 128 Sample source:plasma | Sample_type:LUSC RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=128.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-128.mzXML SUBJECT_SAMPLE_FACTORS - 133 Sample source:plasma | Sample_type:LUSC RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=133.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-133.mzXML SUBJECT_SAMPLE_FACTORS - 144 Sample source:plasma | Sample_type:LUSC RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=144.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-144.mzXML SUBJECT_SAMPLE_FACTORS - 152 Sample source:plasma | Sample_type:LUAD RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=152.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-152.mzXML SUBJECT_SAMPLE_FACTORS - 154 Sample source:plasma | Sample_type:LUSC RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=154.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-154.mzXML SUBJECT_SAMPLE_FACTORS - 161 Sample source:plasma | Sample_type:LUSC RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=161.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-161.mzXML SUBJECT_SAMPLE_FACTORS - 162 Sample source:plasma | Sample_type:LUSC RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=162.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-162.mzXML SUBJECT_SAMPLE_FACTORS - 163 Sample source:plasma | Sample_type:LUAD RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=163.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-163.mzXML SUBJECT_SAMPLE_FACTORS - 164 Sample source:plasma | Sample_type:LUSC RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=164.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-164.mzXML SUBJECT_SAMPLE_FACTORS - 166 Sample source:plasma | Sample_type:LUSC RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=166.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-166.mzXML SUBJECT_SAMPLE_FACTORS - 168 Sample source:plasma | Sample_type:LUSC RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=168.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-168.mzXML SUBJECT_SAMPLE_FACTORS - 171 Sample source:plasma | Sample_type:LUAD RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=171.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-171.mzXML SUBJECT_SAMPLE_FACTORS - 173 Sample source:plasma | Sample_type:LUSC RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=173.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-173.mzXML SUBJECT_SAMPLE_FACTORS - 175 Sample source:plasma | Sample_type:LUSC RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=175.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-175.mzXML SUBJECT_SAMPLE_FACTORS - 176 Sample source:plasma | Sample_type:LUAD RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=176.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-176.mzXML SUBJECT_SAMPLE_FACTORS - 179 Sample source:plasma | Sample_type:LUAD RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=179.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-179.mzXML SUBJECT_SAMPLE_FACTORS - 180 Sample source:plasma | Sample_type:LUAD RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=180.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-180.mzXML SUBJECT_SAMPLE_FACTORS - 181 Sample source:plasma | Sample_type:LUAD RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=181.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-181.mzXML SUBJECT_SAMPLE_FACTORS - 182 Sample source:plasma | Sample_type:LUSC RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=182.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-182.mzXML SUBJECT_SAMPLE_FACTORS - 184 Sample source:plasma | Sample_type:LUSC RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=184.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-184.mzXML SUBJECT_SAMPLE_FACTORS - 187 Sample source:plasma | Sample_type:LUAD RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=187.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-187.mzXML SUBJECT_SAMPLE_FACTORS - 188 Sample source:plasma | Sample_type:LUSC RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=188.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-188.mzXML SUBJECT_SAMPLE_FACTORS - 189 Sample source:plasma | Sample_type:LUSC RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=189.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-189.mzXML SUBJECT_SAMPLE_FACTORS - 190 Sample source:plasma | Sample_type:LUSC RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=190.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-190.mzXML SUBJECT_SAMPLE_FACTORS - 191 Sample source:plasma | Sample_type:LUSC RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=191.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-191.mzXML SUBJECT_SAMPLE_FACTORS - h1 Sample source:plasma | Sample_type:Control RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=h1.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-h1.mzXML SUBJECT_SAMPLE_FACTORS - h2 Sample source:plasma | Sample_type:Control RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=h2.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-h2.mzXML SUBJECT_SAMPLE_FACTORS - h3 Sample source:plasma | Sample_type:Control RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=h3.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-h3.mzXML SUBJECT_SAMPLE_FACTORS - h4 Sample source:plasma | Sample_type:Control RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=h4.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-h4.mzXML SUBJECT_SAMPLE_FACTORS - h5 Sample source:plasma | Sample_type:Control RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=h5.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-h5.mzXML SUBJECT_SAMPLE_FACTORS - h6 Sample source:plasma | Sample_type:Control RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=h6.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-h6.mzXML SUBJECT_SAMPLE_FACTORS - h7 Sample source:plasma | Sample_type:Control RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=h7.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-h7.mzXML SUBJECT_SAMPLE_FACTORS - h8 Sample source:plasma | Sample_type:Control RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=h8.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-h8.mzXML SUBJECT_SAMPLE_FACTORS - h9 Sample source:plasma | Sample_type:Control RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=h9.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-h9.mzXML SUBJECT_SAMPLE_FACTORS - h10 Sample source:plasma | Sample_type:Control RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=h10.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-h10.mzXML SUBJECT_SAMPLE_FACTORS - h11 Sample source:plasma | Sample_type:Control RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=h11.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-h11.mzXML SUBJECT_SAMPLE_FACTORS - h12 Sample source:plasma | Sample_type:Control RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=h12.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-h12.mzXML SUBJECT_SAMPLE_FACTORS - h13 Sample source:plasma | Sample_type:Control RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=h13.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-h13.mzXML SUBJECT_SAMPLE_FACTORS - h14 Sample source:plasma | Sample_type:Control RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=h14.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-h14.mzXML SUBJECT_SAMPLE_FACTORS - h15 Sample source:plasma | Sample_type:Control RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=h15.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-h15.mzXML SUBJECT_SAMPLE_FACTORS - h16 Sample source:plasma | Sample_type:Control RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=h16.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-h16.mzXML SUBJECT_SAMPLE_FACTORS - h17 Sample source:plasma | Sample_type:Control RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=h17.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-h17.mzXML SUBJECT_SAMPLE_FACTORS - h18 Sample source:plasma | Sample_type:Control RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=h18.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-h18.mzXML SUBJECT_SAMPLE_FACTORS - h19 Sample source:plasma | Sample_type:Control RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=h19.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-h19.mzXML SUBJECT_SAMPLE_FACTORS - h20 Sample source:plasma | Sample_type:Control RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=h20.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-h20.mzXML SUBJECT_SAMPLE_FACTORS - h21 Sample source:plasma | Sample_type:Control RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=h21.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-h21.mzXML SUBJECT_SAMPLE_FACTORS - h22 Sample source:plasma | Sample_type:Control RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=h22.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-h22.mzXML SUBJECT_SAMPLE_FACTORS - h23 Sample source:plasma | Sample_type:Control RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=h23.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-h23.mzXML SUBJECT_SAMPLE_FACTORS - h24 Sample source:plasma | Sample_type:Control RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=h24.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-h24.mzXML SUBJECT_SAMPLE_FACTORS - h25 Sample source:plasma | Sample_type:Control RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=h25.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-h25.mzXML SUBJECT_SAMPLE_FACTORS - h26 Sample source:plasma | Sample_type:Control RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=h26.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-h26.mzXML SUBJECT_SAMPLE_FACTORS - h27 Sample source:plasma | Sample_type:Control RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=h27.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-h27.mzXML SUBJECT_SAMPLE_FACTORS - h28 Sample source:plasma | Sample_type:Control RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=h28.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-h28.mzXML SUBJECT_SAMPLE_FACTORS - h29 Sample source:plasma | Sample_type:Control RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=h29.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-h29.mzXML SUBJECT_SAMPLE_FACTORS - h31 Sample source:plasma | Sample_type:Control RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=h31.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-h31.mzXML SUBJECT_SAMPLE_FACTORS - h33 Sample source:plasma | Sample_type:Control RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=h33.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-h33.mzXML SUBJECT_SAMPLE_FACTORS - QC-5 Sample source:plasma | Sample_type:Control RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=QC-5.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-QC-5.mzXML SUBJECT_SAMPLE_FACTORS - QC-6 Sample source:plasma | Sample_type:Control RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=QC-6.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-QC-6.mzXML SUBJECT_SAMPLE_FACTORS - QC-7 Sample source:plasma | Sample_type:Control RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=QC-7.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-QC-7.mzXML SUBJECT_SAMPLE_FACTORS - QC-8 Sample source:plasma | Sample_type:Control RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=QC-8.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-QC-8.mzXML SUBJECT_SAMPLE_FACTORS - QC-9 Sample source:plasma | Sample_type:Control RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=QC-9.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-QC-9.mzXML SUBJECT_SAMPLE_FACTORS - QC-10 Sample source:plasma | Sample_type:Control RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=QC-10.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-QC-10.mzXML SUBJECT_SAMPLE_FACTORS - QC-11 Sample source:plasma | Sample_type:Control RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=QC-11.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-QC-11.mzXML SUBJECT_SAMPLE_FACTORS - QC-12 Sample source:plasma | Sample_type:Control RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=QC-12.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-QC-12.mzXML SUBJECT_SAMPLE_FACTORS - QC-13 Sample source:plasma | Sample_type:Control RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=QC-13.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-QC-13.mzXML SUBJECT_SAMPLE_FACTORS - QC-14 Sample source:plasma | Sample_type:Control RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=QC-14.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-QC-14.mzXML SUBJECT_SAMPLE_FACTORS - QC-15 Sample source:plasma | Sample_type:Control RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=QC-15.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-QC-15.mzXML #COLLECTION CO:COLLECTION_SUMMARY All NSCLC patients and healthy volunteers were maintained in an overnight CO:COLLECTION_SUMMARY fasting state. The following morning, plasma samples were collected and stored CO:COLLECTION_SUMMARY at -80°C until metabolomics analysis. CO:SAMPLE_TYPE Blood (plasma) CO:STORAGE_CONDITIONS -80°C #TREATMENT TR:TREATMENT_SUMMARY No treatment. This is an observational study. A total 73 patients with NSCLC and TR:TREATMENT_SUMMARY 31 healthy volunteers (Controls) were recruited in this study. The NSCLC TR:TREATMENT_SUMMARY patients were classified based on histopathological examination of surgical TR:TREATMENT_SUMMARY specimens, with 31 cases identified as adenocarcinomas (LUAD) and 42 cases as TR:TREATMENT_SUMMARY squamous cell carcinomas (LUSC). #SAMPLEPREP SP:SAMPLEPREP_SUMMARY A total of 200 μL of plasma sample was added to a 1.5 mL Eppendorf tube and SP:SAMPLEPREP_SUMMARY mixed with 300 μL acetonitrile (ACN)/methanol (MeOH) (1:1, v:v) solution SP:SAMPLEPREP_SUMMARY containing L-2-chlorolphenylalanine (internal standard) at a concentration of SP:SAMPLEPREP_SUMMARY 500 ng/mL. The mixture was vortexed for 1 min and then centrifuged for 15 min at SP:SAMPLEPREP_SUMMARY 15000 g at 4 °C. The supernatant was transferred to a new tube and dried under SP:SAMPLEPREP_SUMMARY a stream N2 gas. Subsequently, the dried compounds were reconstituted in 100 μL SP:SAMPLEPREP_SUMMARY of ACN/water (1: 1, v:v) and prepared for LC-MS analysis. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY The mobile phase conditions were as follows: (A) 5 mM ammonium acetate and 0.1% CH:CHROMATOGRAPHY_SUMMARY formic acid in the water, (B) acetonitrile at a flow rate of 0.4 mL/min. The CH:CHROMATOGRAPHY_SUMMARY gradient elution analysis was as follows: 0-0.5 min，98% B；0.5-13 CH:CHROMATOGRAPHY_SUMMARY min，98-40% B；13-13.1 min，40-98% B；13.1-18 min，98-98% B. The column CH:CHROMATOGRAPHY_SUMMARY temperature was controlled at 40°C. CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Waters Acquity CH:COLUMN_NAME Waters XBridge Amide (100 x 4.6mm,3.5um) CH:SOLVENT_A 100% water; 5mM ammonium acetate; 0.1% formic acid CH:SOLVENT_B 100% acetonitrile CH:FLOW_GRADIENT 0-0.5 min，98% B；0.5-13 min，98-40% B；13-13.1 min，40-98% B；13.1-18 CH:FLOW_GRADIENT min，98-98% B CH:FLOW_RATE 0.4mL/min CH:COLUMN_TEMPERATURE 40 #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME ABI Sciex 6600 TripleTOF MS:INSTRUMENT_TYPE Triple TOF MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS MS acquisition Comments: m/z range: 60-600；temperatures: 550℃；voltages: MS:MS_COMMENTS ESI+ 5500V;scan rates: 0.15 ms. Data processing Comments: After data MS:MS_COMMENTS acquisition, raw data were converted to mzXML format and subjected to data MS:MS_COMMENTS preprocessing including peak alignment and peak picking using the XC-MS software MS:MS_COMMENTS (XC-MS plus, CA, USA). The main parameters were set as follows: peakwidth = 50, MS:MS_COMMENTS Bw = 0.1, Mzwid = 0.1, Minfrac = 80%. Then, three-dimensional raw datasets MS:MS_COMMENTS including their m/z, retention time (RT) and peak intensity were exported into MS:MS_COMMENTS Microsoft Excel 2020 (Microsoft Corp., Redmond, WA). Software/procedures used MS:MS_COMMENTS for feature assignments：In this study, peaks with intensity below 500 were MS:MS_COMMENTS excluded from further analysis. The coefficient of variation (CV, standard MS:MS_COMMENTS deviation/average intensity 100%) was calculated to indicate data MS:MS_COMMENTS reproducibility by Microsoft Excel 2020, and peaks with CV% >30% were defined as MS:MS_COMMENTS high variability peaks. Therefore, peaks with intensity > 2000 and CV% <30% in MS:MS_COMMENTS positive mode and with intensity > 1000 and CV% <30% in negative mode were MS:MS_COMMENTS selected as reliable peaks for further analysis. MS:MS_RESULTS_FILE ST003740_AN006140_Results.txt UNITS:peak area Has m/z:Yes Has RT:Yes RT units:Minutes #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS peak area MS_METABOLITE_DATA_START Samples 2 10 13 19 23 28 41 53 55 58 67 68 70 72 74 81 84 87 93 96 97 104 106 121 152 163 171 176 179 180 181 187 8 9 12 21 25 27 36 38 45 49 51 56 57 61 64 66 80 88 91 95 99 109 114 119 128 133 144 154 161 162 164 166 168 173 175 182 184 188 189 190 191 h1 h2 h3 h4 h5 h6 h7 h8 h9 h10 h11 h12 h13 h14 h15 h16 h17 h18 h19 h20 h21 h22 h23 h24 h25 h26 h27 h28 h29 h31 h33 Factors Sample source:plasma | Sample_type:LUAD Sample source:plasma | Sample_type:LUAD Sample source:plasma | Sample_type:LUAD Sample source:plasma | Sample_type:LUAD Sample source:plasma | Sample_type:LUAD Sample source:plasma | Sample_type:LUAD Sample source:plasma | Sample_type:LUAD Sample source:plasma | Sample_type:LUAD Sample source:plasma | Sample_type:LUAD Sample source:plasma | Sample_type:LUAD Sample source:plasma | Sample_type:LUAD Sample source:plasma | Sample_type:LUAD Sample source:plasma | Sample_type:LUAD Sample source:plasma | Sample_type:LUAD Sample source:plasma | Sample_type:LUAD Sample source:plasma | Sample_type:LUAD Sample source:plasma | Sample_type:LUAD Sample source:plasma | Sample_type:LUAD Sample source:plasma | Sample_type:LUAD Sample source:plasma | Sample_type:LUAD Sample source:plasma | Sample_type:LUAD Sample source:plasma | Sample_type:LUAD Sample source:plasma | Sample_type:LUAD Sample source:plasma | Sample_type:LUAD Sample source:plasma | Sample_type:LUAD Sample source:plasma | Sample_type:LUAD Sample source:plasma | Sample_type:LUAD Sample source:plasma | Sample_type:LUAD Sample source:plasma | Sample_type:LUAD Sample source:plasma | Sample_type:LUAD Sample source:plasma | Sample_type:LUAD Sample source:plasma | Sample_type:LUAD Sample source:plasma | Sample_type:LUSC Sample source:plasma | Sample_type:LUSC Sample source:plasma | Sample_type:LUSC Sample source:plasma | Sample_type:LUSC Sample source:plasma | Sample_type:LUSC Sample source:plasma | Sample_type:LUSC Sample source:plasma | Sample_type:LUSC Sample source:plasma | Sample_type:LUSC Sample source:plasma | Sample_type:LUSC Sample source:plasma | Sample_type:LUSC Sample source:plasma | Sample_type:LUSC Sample source:plasma | Sample_type:LUSC Sample source:plasma | Sample_type:LUSC Sample source:plasma | Sample_type:LUSC Sample source:plasma | Sample_type:LUSC Sample source:plasma | Sample_type:LUSC Sample source:plasma | Sample_type:LUSC Sample source:plasma | Sample_type:LUSC Sample source:plasma | Sample_type:LUSC Sample source:plasma | Sample_type:LUSC Sample source:plasma | Sample_type:LUSC Sample source:plasma | Sample_type:LUSC Sample source:plasma | Sample_type:LUSC Sample source:plasma | Sample_type:LUSC Sample source:plasma | Sample_type:LUSC Sample source:plasma | Sample_type:LUSC Sample source:plasma | Sample_type:LUSC Sample source:plasma | Sample_type:LUSC Sample source:plasma | Sample_type:LUSC Sample source:plasma | Sample_type:LUSC Sample source:plasma | Sample_type:LUSC Sample source:plasma | Sample_type:LUSC Sample source:plasma | Sample_type:LUSC Sample source:plasma | Sample_type:LUSC Sample source:plasma | Sample_type:LUSC Sample source:plasma | Sample_type:LUSC Sample source:plasma | Sample_type:LUSC Sample source:plasma | Sample_type:LUSC Sample source:plasma | Sample_type:LUSC Sample source:plasma | Sample_type:LUSC Sample source:plasma | Sample_type:LUSC Sample source:plasma | Sample_type:Control Sample source:plasma | Sample_type:Control Sample source:plasma | Sample_type:Control Sample source:plasma | Sample_type:Control Sample source:plasma | Sample_type:Control Sample source:plasma | Sample_type:Control Sample source:plasma | Sample_type:Control Sample source:plasma | Sample_type:Control Sample source:plasma | Sample_type:Control Sample source:plasma | Sample_type:Control Sample source:plasma | Sample_type:Control Sample source:plasma | Sample_type:Control Sample source:plasma | Sample_type:Control Sample source:plasma | Sample_type:Control Sample source:plasma | Sample_type:Control Sample source:plasma | Sample_type:Control Sample source:plasma | Sample_type:Control Sample source:plasma | Sample_type:Control Sample source:plasma | Sample_type:Control Sample source:plasma | Sample_type:Control Sample source:plasma | Sample_type:Control Sample source:plasma | Sample_type:Control Sample source:plasma | Sample_type:Control Sample source:plasma | Sample_type:Control Sample source:plasma | Sample_type:Control Sample source:plasma | Sample_type:Control Sample source:plasma | Sample_type:Control Sample source:plasma | Sample_type:Control Sample source:plasma | Sample_type:Control Sample source:plasma | Sample_type:Control Sample source:plasma | Sample_type:Control N-Acetyl-L-aspartic acid 3093.26085 8612.252017 9556.08915 11223.54785 9472.489817 8568.508567 7690.4794 4393.470167 3454.8283 2902.202683 7976.0715 11191.54982 8204.825267 8204.83855 9083.925883 7499.809267 7903.603767 9056.020767 10378.7629 9806.231883 10318.38322 7356.11635 9063.146317 8881.157967 3461.1521 3463.452917 2972.99955 2058.401033 4091.2792 3190.672017 2744.592183 3051.729683 8243.061917 7794.815433 14158.79812 8515.501433 9201.958033 2851.125683 8893.086617 10231.5792 9933.530567 4908.903333 2955.999967 3015.011733 3707.650867 8760.7457 7466.393133 10744.02857 8824.8329 3604.343017 9022.947617 10072.29207 9560.686367 6828.892417 3140.9436 7199.270217 4213.948983 8241.653667 7339.394117 6369.673133 7656.799517 2846.88205 2594.2353 2448.37665 2617.870567 2637.432567 3064.342183 2186.18775 3550.982133 3398.742167 2967.451567 2981.810183 2780.413267 2682.408533 2433.768067 2950.380333 4174.99065 2084.23825 2553.6302 2228.671483 4098.200433 2512.15065 2801.368017 2988.377967 3848.014967 1962.873667 3607.356667 2750.22725 2980.552067 2430.63715 2085.3923 2378.95575 2363.110067 2072.29305 2927.56555 2536.982533 2633.524267 2760.465183 3992.0678 3081.494133 2814.987733 2855.852017 3045.832483 2915.675117 betaine 8063.73015 1658.576817 1608.1065 1695.650283 1766.439117 1815.573483 1636.587 6704.0208 7681.71815 8588.233683 1559.5564 1513.889417 1518.773317 1492.551567 1511.433917 1668.4836 1521.410917 1728.181433 1634.288883 1516.114017 1297.156933 1372.2799 1470.241767 1568.108367 6992.61825 7991.045617 7488.19345 6738.765583 7733.509533 8211.843117 9219.359033 8967.734 1290.048683 1478.7202 1585.574883 1638.19065 1757.531 8439.74045 1592.300917 1663.40545 1594.317517 6368.372283 8696.000783 8023.94655 9172.496217 1409.209417 1481.841533 1607.247633 1692.694917 7676.09975 1538.8027 1518.52885 1499.408717 1505.179217 8016.991217 1363.693483 9938.645417 1326.742517 1470.536583 1269.3903 4029.775883 8077.635567 8628.005733 7761.47705 7537.48605 8000.683617 7692.797517 8082.2642 9606.788817 8503.3956 8419.0307 7564.401867 8208.42495 7427.909517 5634.5249 7918.040183 6948.819 7563.176733 7808.1263 8312.869 7243.477733 7370.374833 7000.317117 7346.922283 9803.89665 7991.782767 7082.315 7422.054217 7572.165267 7706.65435 8658.692117 7843.453483 8175.75845 9261.159133 8549.27275 8948.968933 8914.466783 8492.7818 10491.03322 9046.854067 8963.440367 8876.7097 9228.010467 7822.893217 N2,N2-Dimethylguanosine 626.9759333 1352.4954 1672.096483 1642.639117 1548.18835 1633.055483 1546.4611 653.0619833 574.28395 587.2728333 1663.933883 1658.1813 1523.5245 1628.799717 1551.940533 1507.5065 1657.326 1655.198633 1731.978817 1670.810717 1746.705417 1632.439367 1606.132883 1655.480417 615.9898 581.467 586.6824667 543.2365 619.34835 547.695 538.5666667 565.1815 1240.0691 1193.0279 1965.9177 1662.778317 1594.860133 619.72775 1542.026017 1628.300583 1691.79545 629.2859333 779.6610333 633.19585 648.38895 1601.922483 1576.695967 1950.66675 1559.0675 623.2728167 1596.560767 1648.8604 1674.22765 1586.947283 568.3700333 1647.537583 823.0315333 1513.82375 1576.154467 1684.102833 1353.302683 525.3462333 607.1312667 542.38635 613.88825 509.4581333 576.703 585.14175 755.13315 549.0501667 591.5075 576.0508833 565.8698667 525.6472333 558.4113333 526.94385 649.6749833 516.8939167 561.5513333 561.0093333 581.5673333 544.802 661.7006 558.7365333 686.3236667 531.9168333 559.732 469.8095833 568.6781667 537.7468 533.5006833 554.5550333 522.1968333 635.0919333 565.3171667 591.3898333 566.6436167 565.6019333 782.0351167 600.7373167 542.3301667 553.9709167 551.9632667 566.1146667 Sphingosine 724.2378333 3789.492433 4035.885733 815.95485 9735.24915 3456.904517 10122.48717 17.1658 34.81716667 473.3893667 7811.692667 50.9465 7035.694233 5679.92215 6261.255967 8395.8808 6814.845233 6691.747083 9597.81175 7274.203433 1070.5022 7308.052867 6552.302683 5879.81155 342.0765 34.17446667 662.7358667 553.86535 73.96921667 775.88025 725.0251667 547.5972667 8608.523483 10517.30887 664.35425 9100.0985 7786.7975 787.4154833 7960.8823 6866.237367 3021.606683 18.27678333 2433.728833 866.1906667 601.8368333 6363.567367 5363.207417 9059.069567 4149.732033 437.8601667 5983.55585 5235.73355 8169.674167 5806.736883 599.1564333 7302.827433 818.1406833 5611.02995 5010.7338 4818.7587 8700.510567 586.4371833 419.7791667 827.2494667 692.4180333 937.6304167 591.2474 214.4288167 867.8485167 777.5083333 966.2614833 268.79945 427.9875833 447.3290333 466.6736 468.3234167 12.75651667 919.6388167 951.6089667 1003.188267 12.43 723.6590167 188.7526833 103.2360167 830.3759333 578.1014333 3.2805 400.9141333 431.62335 533.7691667 664.0846167 704.8946333 896.9888333 1181.489 737.4508667 615.2261667 523.1711833 859.2401667 1092.404467 942.7433333 965.84485 614.2749 985.2384167 818.9808 LysoPC(18:2(9Z,12Z)/0:0) 779752.2454 541128.4405 488373.7497 395045.0014 456875.1844 531576.7502 753444.5032 146431.7517 225273.0253 507593.1607 489934.2118 516110.2977 769476.8088 593507.9899 520283.4233 905284.7249 764032.1759 458591.0018 439570.8132 797797.6442 320757.3308 444319.8955 783845.9531 610458.9492 575926.7698 208464.8265 467498.7151 587019.3898 209290.6588 760802.6376 646296.2173 613862.9052 489939.4101 626403.2866 177931.6145 295329.8754 387973.1205 554352.5014 714912.0399 536716.3865 459122.0204 112982.7231 576842.0633 527606.045 671649.9239 824340.1687 455330.9878 645042.8153 496594.1134 584989.6289 1050468.125 407237.901 774783.4898 883029.7282 788263.5069 835681.4502 868906.7123 574559.6282 680827.7378 262432.2973 650413.5518 733526.7182 232599.5185 851579.1448 734927.126 769696.2559 753532.3736 776113.8265 803141.8742 718425.2044 1006866.993 748379.9473 490758.6373 894846.1625 1019035.962 513498.3702 300883.0345 1360873.587 1316791.533 981654.4293 239023.9094 618102.1303 720061.4421 634355.59 607624.0514 1355318.84 398647.0029 514380.7231 1086365.341 828607.0918 1084567.385 587624.8067 1049441.624 798884.3495 525368.8119 750225.8783 829428.188 1205397.469 763542.5859 775814.323 1048166.127 1023924.857 1039455.811 868967.5551 L-Lysine 8607.417817 8341.02995 6345.455117 5943.1054 10447.05667 6939.972517 13958.84202 810.7520333 6000.334117 14463.60587 15948.53367 5026.690233 12907.51523 15247.43618 15747.7623 13333.2024 13445.33767 9725.7352 11836.20575 11959.44868 5022.614483 12361.36443 17847.78517 10483.94225 5688.7405 3209.4683 8519.832883 12478.65842 3948.585983 8997.262567 7638.9364 7853.842283 9948.151917 11159.08955 3779.249 8353.659467 9436.2578 11555.02522 13517.77128 13784.0089 6264.2245 679.3123667 22145.2404 9868.8781 14339.95623 12109.29223 17146.98595 13784.91703 11025.74988 7565.000733 16058.16038 18173.74762 20113.2655 15801.8091 14357.59765 18336.58082 17880.59215 12810.40907 6251.673233 11529.67018 13580.98927 7509.696467 9927.8712 11992.933 12110.49643 9579.4853 8492.523333 5831.875233 7330.095133 9073.791667 10876.31872 4965.02745 7196.045667 4848.120583 4522.1678 4890.173917 1052.739983 6351.970483 9248.621267 9940.5485 1009.961133 5712.94465 2593.825533 2629.314317 6162.177567 4301.840917 2096.993217 4494.021517 3204.416783 6814.9213 4972.29525 4487.69665 6413.0147 5751.578117 6913.4025 5754.69345 5962.210317 9535.96725 8245.357033 8795.42545 7711.832367 10884.02652 10121.00568 7159.5476 proline 6059.94515 5391.902083 4685.505117 4527.10585 7598.959783 5177.226267 9779.990817 693.1244833 4204.69575 9796.111433 10816.16078 3678.205683 8852.858933 10607.56597 10938.79695 9178.35295 9096.3565 6968.329183 8081.32225 8837.611917 3717.443783 8412.2382 11853.10178 7550.6891 4318.657 2364.60825 5814.507817 8861.3028 3048.94715 6289.943467 5785.699983 5938.79605 6123.074433 6809.98475 2946.3396 6358.730817 6647.7702 8099.318133 9326.19715 9685.875967 4636.0215 567.2045667 15215.96995 6630.90015 10082.46393 8694.59815 11593.8104 9635.420067 7845.400167 5597.775183 10785.13292 12806.6193 13538.08622 11071.93183 9929.035467 12199.4988 12431.86027 8283.896983 4316.264817 7881.593517 8502.070017 5326.999883 7125.03845 7899.0281 7820.855567 6757.621383 6084.8715 4312.459267 5578.432383 6389.134283 7958.361717 3872.712683 5800.623767 3837.162833 3543.9084 4244.9439 840.0496333 4576.2548 6603.429 6816.459517 873.1963833 4262.830783 2095.416617 2225.3455 4452.046217 3088.71395 1694.617033 3435.4798 2565.139767 4835.354483 3979.020817 3521.602033 4658.4026 4167.854117 5004.957767 4166.773367 4549.655117 7016.273233 5957.467417 6280.828317 5795.106117 7950.694933 7168.045883 5051.640717 threonine 32333.0206 106093.7662 131866.2991 178244.3411 47909.99202 107835.1362 33876.98683 154379.3063 93972.86897 32267.31682 39731.47622 206589.9433 47287.23953 52158.99033 44225.2682 34746.24153 59521.79013 59992.35328 43338.72335 35225.00518 176364.4835 48812.28362 44582.02257 62323.67428 48551.71422 72765.94092 25738.59875 21185.7122 78184.36088 23752.61802 21773.57692 33563.25392 52496.39713 42974.0626 244970.4771 69525.51687 64218.5196 23333.05618 50068.7645 62937.67007 149697.4194 171247.2278 1302.129117 24930.1814 25646.3902 63621.20783 54656.89505 105468.4864 70898.00595 52220.7574 56000.52353 62286.0201 32698.36818 48406.74677 26206.38305 24493.13563 39977.04635 39382.66798 77422.83598 48901.64478 33239.8953 30187.57732 37119.95462 16358.9589 21998.26452 18514.49677 32198.99017 50451.73565 38535.11145 25548.6088 12052.9304 52576.36585 38959.01465 36519.07777 30311.37985 29791.99288 138323.8768 17521.17905 13241.07223 16733.97592 122294.0869 20787.77562 61111.52542 60810.01845 33875.64325 27806.2246 73834.3847 35556.14215 43383.87847 17185.47227 18510.81447 18780.59062 10768.65032 9052.30125 13792.7968 17038.0067 19241.90645 12257.76848 25068.18388 15817.43222 14494.4121 18117.1089 7202.73825 16635.31227 Palmitic Acid 74069.8499 30955.84783 15442.94433 10348.54185 20818.83735 27483.31983 29495.30733 7045.41615 16115.1138 83190.40853 28530.6996 23304.88508 32655.24245 30784.6546 40684.19508 28723.13978 34139.40763 33658.5261 33472.68002 38900.1658 28523.22155 35392.09272 42788.67163 43794.76583 58566.31858 28073.32433 37272.0461 42375.71063 26024.55968 53732.52887 55871.4334 71015.77027 41048.7249 38052.94385 20362.61663 23495.7962 25700.11312 52143.01445 22846.329 30247.00292 17120.63612 8279.5881 49495.3897 48335.64108 34128.8916 37485.625 33033.75693 33260.17965 36897.5011 61602.627 36455.46682 40108.64842 32233.9554 41810.97945 42255.15002 24470.6907 49113.2938 40347.0891 40273.05133 46258.77838 32078.78895 44081.33257 59172.33565 34534.8448 33336.2524 48478.90915 41209.89583 38825.48998 59879.74268 61908.13735 55758.91585 51504.7031 39896.05053 43919.96372 41364.4717 46698.09808 10841.30422 22809.28603 37768.7356 40064.88567 9114.144967 42209.81322 18954.50268 27680.46048 43788.2575 57475.56507 10439.26713 22141.36853 35930.51123 42334.0275 23061.51937 12471.64673 12354.57608 12806.3864 12369.11553 14459.54918 24752.71828 25569.70932 15352.30395 22605.89695 14419.4286 17413.46647 14253.6242 15119.91518 n-acetyl-aspartate 3093.26085 8612.252017 9556.08915 11223.54785 9472.489817 8568.508567 7690.4794 4393.470167 3454.8283 2902.202683 7976.0715 11191.54982 8204.825267 8204.83855 9083.925883 7499.809267 7903.603767 9056.020767 10378.7629 9806.231883 10318.38322 7356.11635 9063.146317 8881.157967 3461.1521 3463.452917 2972.99955 2058.401033 4091.2792 3190.672017 2744.592183 3051.729683 8243.061917 7794.815433 14158.79812 8515.501433 9201.958033 2851.125683 8893.086617 10231.5792 9933.530567 4908.903333 2955.999967 3015.011733 3707.650867 8760.7457 7466.393133 10744.02857 8824.8329 3604.343017 9022.947617 10072.29207 9560.686367 6828.892417 3140.9436 7199.270217 4213.948983 8241.653667 7339.394117 6369.673133 7656.799517 2846.88205 2594.2353 2448.37665 2617.870567 2637.432567 3064.342183 2186.18775 3550.982133 3398.742167 2967.451567 2981.810183 2780.413267 2682.408533 2433.768067 2950.380333 4174.99065 2084.23825 2553.6302 2228.671483 4098.200433 2512.15065 2801.368017 2988.377967 3848.014967 1962.873667 3607.356667 2750.22725 2980.552067 2430.63715 2085.3923 2378.95575 2363.110067 2072.29305 2927.56555 2536.982533 2633.524267 2760.465183 3992.0678 3081.494133 2814.987733 2855.852017 3045.832483 2915.675117 Orotic acid 333.6823833 840.2523833 845.8128833 653.33855 1379.531067 864.1361667 1440.919183 37.62936667 133.8404667 264.0419667 1439.567767 582.3952 1351.02025 1205.147733 1269.456083 1451.650567 1302.826167 1349.599167 1460.774133 1381.601267 708.04995 1287.312833 1253.0905 1226.8916 230.3619 117.6562333 294.6305 225.8276333 159.6462333 323.9316667 353.65355 255.2001167 1171.546683 1367.355417 639.6841833 1323.6764 1277.118017 337.9067 1319.669117 1182.400667 732.0303333 44.12496667 523.5336333 372.6511667 254.4035667 1258.4612 1086.16735 1345.382883 1067.163067 249.4029667 1232.549117 1261.325 1403.036667 1158.185467 285.6333333 1377.944133 311.0443333 1208.725517 1013.638583 1131.362433 1064.516967 247.4013167 221.32635 265.1729667 311.4567833 257.7878667 257.5292167 185.3311667 354.2212 355.3022667 423.4939667 188.7266667 226.0834 246.1076667 269.5569833 247.2517167 34.42425 361.8019667 398.9761667 355.0405333 26.09703333 292.3396667 167.3850833 152.8700833 293.83225 250.3251167 91.5847 223.68925 219.35515 308.5805667 263.31045 284.24485 310.791 423.1954667 318.0532667 317.8626333 277.52145 341.3112 374.3579 382.23705 380.1413 308.4485333 412.2784833 342.3706167 Creatinine 3364.20715 9735.66835 11741.2056 12333.69182 10137.4988 10638.38252 9569.992183 5558.465417 1350.089417 3433.385217 10321.03365 11880.68812 10085.91417 10544.18302 9330.92985 9568.218117 10627.71522 11001.63118 10742.63023 11148.7952 11811.33425 9782.578633 10298.63363 9588.570717 3712.59105 4143.283783 3392.647017 2579.5653 4744.44135 3223.6185 3388.807133 3650.633717 9136.408767 10012.6856 12225.13518 10154.09302 10483.3318 3383.89755 9494.245033 10855.85645 11691.90422 5367.965517 2102.0843 2971.407683 1203.087333 8951.033233 8276.3771 9956.319167 9709.984 3770.0087 10936.0694 10323.72338 10484.38117 9704.430033 3345.5111 9471.641717 3072.843033 9652.835317 9777.319967 9272.246067 3507.720383 3345.59925 3026.579517 2831.56885 2969.554033 2749.60465 3175.364233 3344.8848 3238.254333 3579.149533 3373.26325 3682.900683 3370.73255 2745.535967 2366.659633 3232.817967 5064.235967 2945.72475 3197.353283 3185.310317 4780.340983 2797.0993 3963.4339 3625.645617 3086.925417 3061.190667 4345.159917 3062.276617 2975.3517 3145.9608 2868.140467 2855.920333 2974.957667 3421.634483 3365.517267 3157.431 3262.150533 2947.736333 2675.29535 2901.785717 3317.218483 3257.417017 3053.113617 3001.661117 LysoPE(16:0/0:0) 11751.95045 18746.40222 12049.52045 19771.1881 22988.2292 14904.38878 11541.77122 11345.8853 11497.18713 14709.14815 13755.75148 7965.14835 15174.76523 24750.55468 14439.8435 10457.78952 9905.590533 25310.43327 13011.33272 10629.8904 10432.89218 15744.04187 7042.5727 8427.864117 9968.945117 5233.9533 12025.77137 19252.7969 17528.2826 14059.9922 31623.64743 14866.86347 7180.674033 16210.09838 5454.691167 11754.997 17783.90122 21236.56345 9006.829217 13148.12873 14586.03448 17011.31692 5151.216333 13994.83147 11199.18955 10393.59723 15681.24535 15372.34187 19273.04813 22634.88217 10424.74515 18185.70928 5813.83415 14271.90155 17768.47478 8280.2259 13894.42663 19338.33992 8446.395817 4048.171367 16328.98922 16497.09172 6416.533817 10397.52857 10609.29845 12646.61307 14791.09948 5750.474633 19593.5719 12153.02642 12862.47365 21672.11188 20127.11993 17948.07983 23016.81483 22944.37163 29501.12553 8745.026533 13154.66827 16079.43503 15015.8312 18641.41077 23263.67492 25703.35282 20912.11773 21850.42042 15515.13068 14207.47023 22471.27617 18964.33677 17432.8489 16107.76472 22501.62873 19388.16617 16102.42328 22960.74015 16145.2396 12224.80638 17926.05413 14476.68132 29173.16477 28670.99172 22981.39852 15266.0598 pantothenate 10057.82827 11403.51012 9089.309433 9588.331633 28398.21517 24844.19615 25364.61918 549.2814833 11485.62042 11534.83815 16445.86722 7190.928767 24072.4349 27228.77513 23411.42127 23099.05548 24112.28988 20494.84793 36703.76105 12661.42173 9749.55285 19059.71982 31538.67023 19919.27732 4808.994433 6690.503733 10236.95682 13523.65925 4133.9624 10408.91658 14685.80562 7983.905033 23401.93852 29298.99287 10853.87497 33253.2405 21776.6809 18396.4306 35627.21507 42747.05925 14108.83188 349.2584 13279.05452 11526.68097 14167.21317 25249.38202 40296.41887 24776.14192 28730.63447 10880.3501 25759.81722 25988.83035 35990.27363 21630.70517 6982.776383 39654.55605 11011.51037 10877.97675 14203.22668 19095.00658 26810.15647 6150.200733 18480.26153 17893.35258 13188.67028 13349.07395 15812.64042 6325.281283 13668.02068 11045.08202 11203.28067 8130.351517 6738.207633 15408.57915 10816.34548 17789.42435 2568.825783 25609.4601 21589.87098 13779.61218 2043.606367 17363.06455 7182.510167 4442.885067 15965.1172 9681.2751 3551.743567 6607.450317 12300.80362 11893.46292 10198.04192 28260.89103 16890.77883 13042.87818 16482.34527 5428.021317 4981.149567 13832.19753 15016.49205 12382.32813 14236.33795 11894.24132 2848.30915 8036.865283 LysoPC(14:0/0:0) 29242.44537 45923.7163 29234.68122 21652.22682 76468.5981 40536.085 36170.4335 3546.4928 15825.60522 42624.79522 54171.96243 12568.78955 46459.87087 66345.83295 49887.70845 37881.55665 42542.13398 98198.01835 46639.75048 37788.0739 17936.94733 50777.87678 23244.98477 27780.33577 33588.02013 7935.721917 37883.14928 57806.12403 26325.09572 54228.743 103155.4207 50230.89745 20924.8049 46256.51268 9771.51535 19206.19688 55229.91977 68279.6682 30965.64223 46273.931 31375.64248 3806.820183 28026.3375 29773.79275 52126.18322 35515.09468 54588.21597 44758.07888 52564.27465 53578.55612 37523.66678 53827.08817 19476.145 50590.71738 72287.23222 32677.16067 49305.1356 52139.1955 25223.04638 14096.46375 48775.5664 50033.83948 15271.14493 36303.13873 31087.74445 46811.07145 54211.18277 12831.8451 52448.51743 41945.69185 51426.96965 30183.58938 26543.5163 55480.7077 53497.37958 79444.77078 15129.04953 29960.5732 52930.43863 45458.88592 12124.6727 74505.17752 47435.31413 56789.05075 63053.02665 55202.30958 22640.00308 35465.86675 57886.72768 38170.65838 65017.83248 60254.22772 88329.04907 53243.28133 47458.39748 94981.7629 61184.34672 39739.25132 79116.6696 49785.05132 52329.27785 96240.00862 93734.28793 29303.92598 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name m/z Retention Time KEGG ID PubChem ID N-Acetyl-L-aspartic acid 176.0500 6.58 C01042 65065   betaine 136.1105 4.31 C00719 247 N2,N2-Dimethylguanosine 312.1299 5.89 C06872 135501639   Sphingosine 317.3204 7.72 C00319 5280335   LysoPC(18:2(9Z,12Z)/0:0) 520.3416 5.76 C04230 11005824   L-Lysine 147.1118 10.46 C00047 5962   proline 116.0689 10.47 C00148 145742   threonine 142.0390 9.17 C00188 6288   Palmitic Acid 274.2721 6.18 C00249 985   n-acetyl-aspartate 176.0545 6.58 C01042 65065   Orotic acid 157.025 7.7 C00295 967   Creatinine 131.0881 5.23 C00791 588   LysoPE(16:0/0:0) 512.2998 5.82 C04438 9547069 pantothenate 242.134 3.24 C00864 6613  LysoPC(14:0/0:0) 468.3062 5.83 C04230 460604   METABOLITES_END #END