Data were processed using Progenesis QI (Nonlinear, Waters). Peak picking and retention time alignment of LC-MS and MSe data were performed using Progenesis QI software (Nonlinear, Waters). Data processing and peak annotations were performed using an in-house automated pipeline as previously described.9,51,79,81 Annotations were determined by matching accurate mass and retention times using customized libraries created from authentic standards and by matching experimental tandem mass spectrometry data against the NIST MSMS, LipidBlast or HMDB v3 theoretical fragmentations; for complex lipids retention time patterns characteristic of lipid subclasses was also considered.
"],"repository":["MetaboLights"],"study_status":["Public"],"ptm_modification":[""],"instrument_platform":["Liquid Chromatography MS - positive - hilic"],"chromatography_protocol":["For Hydrophilic Interaction Liquid Chromatography (HILIC) positive ion analysis, 15uL of the supernatant and ammonium formate mix were diluted with 195uL of 1:3:8:144 water (GenPure ultrapure water system, Thermofisher): LCMS grade methanol (ThermoFisher): 100mM ammonium formate, pH3 (Fisher Scientific): LCMS grade acetonitrile (ThermoFisher).
"],"publication":["A blood-based metabolic signature for earlier detection of lung cancer."],"submitter_affiliation":["MD Anderson Cancer Center"],"submitter_name":["Yining Cai"],"organism_part":["blood serum"],"technology_type":["mass spectrometry assay"],"disease":[""],"extraction_protocol":["Serum metabolites were extracted from pre-aliquoted biospecimen (15 uL) with 45uL of LCMS grade methanol (ThermoFisher) in a 96-well microplate (Eppendorf). Plates were heat sealed, vortexed for 5 min at 750 rpm, and centrifuged at 2000 x g for 10 minutes at room temperature. The supernatant (30uL) was carefully transferred to a 96-well plate, leaving behind the precipitated protein. The supernatant was further diluted with 60uL of 100mM ammonium formate, pH3 (Fisher Scientific).
"],"organism":["Homo sapiens"],"full_dataset_link":["https://www.ebi.ac.uk/metabolights/MTBLS15406"],"author":["Johannes Fahrmann. The University of Texas MD Anderson Cancer Center. 6767 Bertner Avenue, Houston, Texas 77030. jffahrmann@mdanderson.org.","Samir Hanash. The University of Texas MD Anderson Cancer Center. 6767 Bertner Avenue, Houston, TX 77030. shanash@mdanderson.org."],"data_transformation_protocol":["Reference quality control samples and cohort specific pooled quality control samples were included in every batch to ensure data integrity. A total of 144 samples plus quality control samples were analyzed per analytical batch. All individuals who performed sample assays were blinded to specimen clinical information.
To correct for injection order drift, each feature was normalized using data from repeat injections of quality control samples collected every 10 injections throughout the run sequence. Measurement data were smoothed by Locally Weighted Scatterplot Smoothing (LOESS) signal correction (QC-RLSC) as previously described. Values are reported as ratios relative to the median of historical quality control reference samples run with every analytical batch for the given analyte.9,51,79,81 To account for any potential batch effects, metabolite readouts were auto-scaled median-centered and values log10 transformed.
"],"study_factor":["Lung cancer"],"submitter_email":["ycai4@mdanderson.org"],"sample_collection_protocol":["Lung cancer incidence risk models used in this study include the Liverpool Lung Project Incidence (LLPi) Risk Models28,29, PLCOm2012 26, and the Lung Cancer Risk Assessment Tool (LCRAT) 27. For lung cancer-specific mortality, we used the Lung Cancer Death Risk Assessment Tool (LCDRAT) 76. Respective clinical risk models were implemented as previously published and detailed information is provided in Table S1.
"],"omics_type":["Metabolomics"],"study_design":["Metabolomics","The University of Texas MD Anderson Cancer Center","untargeted analysis","Waters ACQUITY UPLC I-Class System","Homo sapiens","biomarker","progenesis","experimental sample","untargeted metabolite profiling","lung cancer","Early Detection","Waters Xevo G2-XS QTof","blood serum"],"curator_keywords":["Metabolomics","The University of Texas MD Anderson Cancer Center","untargeted analysis","Waters ACQUITY UPLC I-Class System","Homo sapiens","biomarker","progenesis","experimental sample","untargeted metabolite profiling","lung cancer","Early Detection","Waters Xevo G2-XS QTof","blood serum"],"mass_spectrometry_protocol":["Untargeted metabolomics analysis was conducted on Waters Acquity. UPLC system with 2D column regeneration configuration (I-class and H-class) coupled to a Xevo G2-XS quadrupole time-of-flight (qTOF) mass spectrometer as previously described 9,51,79,80. Chromatographic separation was performed using HILIC (Acquity. UPLC BEH amide, 100 A, 1.7 um 2.1x~ 100mm, Waters Corporation, Milford, U.S.A) at 45 C.
"],"additional_accession":[]},"is_claimable":false,"name":"A blood-based metabolic signature for earlier detection of lung cancer","description":"Metabolomic profiling was applied to 1,259 sera collected within five years of a lung cancer diagnosis and 8,470 non-case sera from ever-smoker participants in the Prostate Lung Colorectal and Ovarian (PLCO) Study to identify metabolic signatures for the earlier detection of lung cancer. We develop a panel of five lung cancer-associated metabolites (L5MetP: diacetylspermine, creatine riboside, arginine, hypoxanthine, and acylcarnitine C18:1) to assess 1-year risk of lung cancer. In the testing set, the L5MetP achieves an area under the receiver operating characteristic curve (AUC) of 0.79 (95% CI: 0.76-0.82) for 1-year risk of lung cancer. The L5MetP also complements existing clinical risk models that predict risk incident lung cancer as well as those that predict death from lung cancer. The L5MetP provides a means for identifying ever-smoker individuals who are at elevated risk of having lung cancer to inform on the need for lung cancer screening.
","dates":{"publication":"2026-08-20","submission":"2026-08-20"},"accession":"MTBLS15406","cross_references":{}}