Mass Spectrometry Data Processing for Metabolomics and Lipidomics

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Features

New feature
- Add Lipid4DAnalyzer as tool software for lipidomics identification and interactive data view
- Add library manager for library data view (preparing for the following up managing the library added by users)
- Enable to add experiment with processed data (e.g., importing results from XCMS, MS-DIAL, mzMine, etc)
- Enable to view logs and report bugs via the Help menu
Updates
- Locking experiment type and acquisition method in adding experiments after the first experiment was created
Bug fix
- Some bugs in data processing
- Some bugs in lipid4DAnalyzer for lipid identification and quantification (v 2.3.2)
Version update history
- v 2.3.2 is released at Mar. 21, 2025
- v 2.3.0 is released at Jan. 25, 2025
CAUTION
- Met4DX 2.3 is not compatible with previous versions (Met4DX 1.0 and 2.0 series) in projects and temp results. Please creat new project and clear previous temp results before starting new analysis with the new version
- It was highly recommanded to clear temp results before prcessing already processed data for minor updated versions
Roadmap
- 4D data processing for DIA mode (including PASAF-DIA/AIF/MSE for Bruker timsPro/Waters/Agilent instruments
- User library management for identification
- Metabolomics identification

Met4DX 2.2.0

Enable LC-IM-MS (4D) data processing for Bruker timsPro
- Support PASEF-DDA data, Agilent/Waters MS1-only data
- Both MS1 and MS2 oriented button-up peak assembly is supported for 4D data
- Only detect peaks with 'Extrema' method is supported for 4D data ('centWave' for LC-MS data only)
- Supports sample alignment using 'Obi-warp' and 'Landmarks' for 4D data
Memory cost optimization for data analysis
Peak target finding optimization in LC-MS data analysis
Enable ms2 acquisition method setup
Disable polarity swith mode for Q-Tof acquisition
Enable auto span increasing for failed loess regression

Met4DX 2.1.3

Enable LC-IM-MS (4D) data processing for Bruker timsPro
- Only PASEF-DDA data supported.
- Both MS1 and MS2 oriented button-up peak assembly is supported for 4D data
- Only detect peaks with 'Extrema' method is supported for 4D data ('centWave' for LC-MS data only)
- Supports sample alignment using 'Obi-warp' and 'Landmarks' for 4D data

Met4DX 2.0.3

Enable LC-IM-MS (4D) data processing for Bruker timsPro
Only PASEF-DDA data supported.
Only MS2 oriented button-up peak assembly is supported for 4D data
Only detect peaks with 'Extrema' method is supported for 4D data ('centWave' for LC-MS data only)

Met4DX 1.2.0

Supprt both 3D LC-MS data
User-friendly graphic user interface (GUI)
Pre-defined parameter sets for different instruments and data acquistion methods
One-click for all data processing steps
Export results to other tools (MetDNA, MetTracer, and MetFlow)