Metabolite identification was performed using a multi-step workflow integrating MS-DIAL (version 4.70) with several curated spectral libraries. Raw LC–MS data were processed in MS-DIAL for peak detection, deconvolution, and retention-time alignment. Putative metabolite annotations were first assigned by matching experimental MS/MS spectra against the Public MS/MS (version 15) spectral library in MS-DIAL. To enhance annotation confidence, the resulting spectral matches were further cross-validated using external reference databases, including the MassBank of North America (MoNA) and HMDB.
"],"repository":["MetaboLights"],"study_status":["Public"],"ptm_modification":[""],"instrument_platform":["Liquid Chromatography MS - positive - hilic","Liquid Chromatography MS - negative - hilic"],"chromatography_protocol":["Instrument: SHIMADZU CBM30A Lite LC system
Column: Waters Acquity amide based HILIC column (2.1 × 100 mm, 1.7 μm)
Mobile Phase:
Phase A: 5 mM ammonium acetate with 0.1% formic acid (aqueous)
Phase B: Acetonitrile (organic)
Flow Rate: 0.3 mL/min
Gradient Program:
0–0.5 min: 98% B
0.5–13 min: linear decrease to 40% B
13–13.1 min: rapid return to 98% B
13.1–18 min: hold at 98% B
Injection Volume: 2 μL
"],"publication":["Integrative gut microbiome and metabolomic analysis identifies fatty acid dysregulation as a modifiable target in Parkinson’s disease."],"submitter_affiliation":["The First Affiliated Hospital of Wenzhou Medical University"],"submitter_name":["HAIJUN He"],"organism_part":["blood plasma"],"technology_type":["mass spectrometry assay"],"disease":[""],"extraction_protocol":["For metabolomic extraction, 150 μL plasma was mixed with 400 μL pre-chilled methanol:water:dichloromethane (1:1:2, v/v/v) via vortexing for 60 seconds. After centrifugation at 15,000 rpm for 15 minutes at 4℃, the solvent-extracted plasma separated into three phases: upper polar compounds, lower lipophilic fractions, and intermediate protein/tissue precipitate. Supernatants from the upper and lower layers were collected into separate Eppendorf tubes, dried under nitrogen flow. The upper polar fraction was reconstituted in 100 μL ACN:water (1:1, v/v) and recentrifuged at 15,000 rpm for 15 minutes at 4℃, with the resulting supernatant subjected to UHPLC-MS/MS analysis. Quality control (QC) samples, prepared by pooling equal volumes of plasma from all participants, were interspersed randomly at 10-sample intervals.
"],"organism":["Homo sapiens"],"full_dataset_link":["https://www.ebi.ac.uk/metabolights/MTBLS15442"],"author":["HAIJUN He. The First Affiliated Hospital of Wenzhou Medical University. hehaijun@wmu.edu.cn."],"data_transformation_protocol":["Post-acquisition, raw data were collected using MassHunter workstation software, converted to mzXML format, and preprocessed with XC-MS Plus (California, USA) for non-linear retention time alignment, peak detection, filtering, alignment, matching, and annotation. Key parameters were set as: peak width = 50, Bw = 0.1, Mzwid = 0.1, Mbundiac = 80%. Three-dimensional raw datasets (m/z, retention time [RT], peak intensity) were then exported to Microsoft Excel 2020 (Microsoft, Redmond, WA). Prior to univariate and multivariate analyses, LC-MS raw data were normalized via log10 transformation and Pareto scaling.
"],"study_factor":["Group"],"submitter_email":["hehaijun12345@163.com"],"sample_collection_protocol":["Plasma specimens were collected from enrolled participants via peripheral venous puncture, with blood aliquots dispensed into sodium heparin-containing tubes. To mitigate degradation, samples unprocessed immediately were stored at 4℃ and processed within 2 hours. Plasma was separated by centrifugation at 3000 ×g for 10 minutes, and supernatants were stored at -80℃ until analysis.
"],"omics_type":["Metabolomics"],"study_design":["Metabolomics","AB SCIEX QTRAP 6500+","blood plasma","Shimadzu Nexera UHPLC system (CBM-30A controller)","untargeted analysis","Shimadzu LC-30AD pump and CBM-20A controller","Parkinson disease","Homo sapiens","Shimadzu (China)","MS-DIAL","experimental sample"],"curator_keywords":["Metabolomics","AB SCIEX QTRAP 6500+","blood plasma","Shimadzu Nexera UHPLC system (CBM-30A controller)","untargeted analysis","Shimadzu LC-30AD pump and CBM-20A controller","Parkinson disease","Homo sapiens","Shimadzu (China)","MS-DIAL","experimental sample"],"mass_spectrometry_protocol":["Mass Spectrometry Protocol
Instrument: API 6600 Q TRAP mass spectrometer (AB SCIEX, Foster City, CA, USA)
Ion Source: Electrospray ionization (ESI)
Polarity: Positive (ESI+) and Negative (ESI−) modes
Scan Range: 80–1200 m/z
Collision Energy: 40 V
"],"additional_accession":[]},"is_claimable":false,"name":"Plasma metabolomics data in the Wenzhou Parkinson's disease cohort","description":"To discriminate plasma metabolomic profiles between Parkinson’s disease (PD) and healthy controls (HC) in Wenzhou, China, we performed liquid chromatography–mass spectrometry (LC–MS) analysis in a cohort comprising 140 PD patients and 72 HC participants. Plasma samples were subjected to LC–MS metabolite profiling, and metabolite identification was conducted using a multi-step workflow integrating MS-DIAL (version 4.70) with curated spectral libraries. Raw LC–MS data were processed in MS-DIAL for peak detection, deconvolution, and retention-time alignment. Putative metabolite annotations were initially assigned by matching experimental MS/MS spectra against the Public MS/MS (version 15) spectral library in MS-DIAL. To enhance annotation confidence, spectral matches were further cross-validated using external reference databases, including the MassBank of North America (MoNA) and the Human Metabolome Database (HMDB).","dates":{"publication":"2026-08-24","submission":"2026-08-24"},"accession":"MTBLS15442","cross_references":{}}