gassanalyser

gassanalyser is a software toolkit designed to analyze gas analytical data collected from chromatographic and spectrometric instruments. It is used in laboratories and field settings for environmental monitoring, industrial hygiene, food and fragrance analysis, and biomedical research.

Core capabilities include data import from common formats such as CSV, JCAMP-DX, mzML, and netCDF; peak detection and deconvolution; baseline correction; calibration-based quantification; and reporting. The toolkit supports complex gas mixtures, isotopic analysis, and multi-component fitting. It also provides drift correction, spectral matching, and quality-control checks. The implementation emphasizes reproducibility through transparent algorithms and auditable processing steps.

gassanalyser is modular and plugin-friendly. The core library is designed for performance in C++ with a Python interface for scripting and rapid prototyping. It runs on Windows, macOS, and Linux and offers both a command-line interface and an optional graphical user interface. Outputs include chromatograms, mass or infrared spectra, calibration curves, and exportable reports in CSV, JSON, or PDF formats.

Typical users include academic researchers performing GC-MS and GC-IR analyses, environmental laboratories monitoring air and industrial emissions, and process-control teams evaluating gas compositions in manufacturing. The project aims to provide an open, extensible platform that supports reproducible workflows and facilitates data sharing.

Development is community-driven with public repositories, documentation, and tutorials. It is released under an open-source license to encourage collaboration and transparency.