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Interactive Software for Interpreting and Curating High-Resolution Electron Ionization Mass Spectra
Dmitriy D Matyushin1, Anastasia Yu Sholokhova1
1Frumkin Institute of Physical Chemistry and Electrochemistry Russian Academy of Sciences, Moscow, Russia.
Journal of Mass Spectrometry : JMS
|August 4, 2026
Summary
A new software, gchrmsexplain, aids in processing gas chromatography-electron ionization-high-resolution mass spectrometry (GC-EI-HRMS) data. It identifies formulas, checks isotopic patterns, and calculates ion current fractions, improving data quality.
Area of Science:
- Analytical Chemistry
- Computational Chemistry
- Spectrometry
Background:
- Gas chromatography-electron ionization-high-resolution mass spectrometry (GC-EI-HRMS) is widely used.
- Emerging mass spectral databases require efficient data processing tools.
- User-friendly software is needed for batch processing and data curation.
Purpose of the Study:
- To develop user-friendly software for processing and curating GC-EI-HRMS data.
- To introduce the "gchrmsexplain" software with both graphical and command-line interfaces.
- To enable automated formula finding, isotopic pattern checking, and ion current calculation.
Main Methods:
- Developed "gchrmsexplain" software with GUI and CLI.
- Implemented in silico fragmentation and combinatorial enumeration for formula finding.
- Incorporated isotopic pattern checking and ion current fraction calculation.
- Allowed specification of m/z error in millidaltons or ppm.
- Enabled batch processing of multiple mass spectra.
Main Results:
- Applied "gchrmsexplain" to six public GC-EI-HRMS datasets (1811 spectra).
- Detected impurity peaks, systematic m/z errors, and incorrect mass spectra.
- Identified low-quality mass spectra within the datasets.
- Demonstrated the software's utility in data curation.
Conclusions:
- "gchrmsexplain" is effective for curating GC-EI-HRMS data.
- The software aids in identifying and correcting errors in mass spectral datasets.
- "gchrmsexplain" contributes to improving the reliability of analytical chemistry data.
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