LCMSanalyser

LCMSanalyser is a software platform and, in some configurations, a hardware-integrated solution for processing, interpreting, and reporting data generated by liquid chromatography–mass spectrometry (LC-MS). It supports both qualitative and quantitative analysis of complex mixtures by combining chromatographic separation with high-resolution mass spectrometry to detect and characterize ions across retention times.

Core functions include data import from various instrument vendors or open formats, pre-processing (noise filtering, baseline correction, peak smoothing), peak detection and deconvolution, retention-time alignment across samples, and feature extraction. It provides compound identification through spectral-library matching, in silico fragmentation, isotope pattern and adduct handling, and integration of MS/MS data for confident annotation. Quantification is supported via calibration curves, internal standards, and isomer/discrimination where possible. Visualization tools, such as extracted ion chromatograms and mass spectra, aid interpretation, and reporting tools generate summary tables and figures suitable for publication or regulatory submission.

LCMSanalyser typically supports openness and interoperability by reading mzML, mzXML, and vendor-specific formats, and exporting results to common data formats like CSV or JSON. Many implementations offer modular plugins, scripting interfaces, or APIs for method development, quality control, and workflow automation. Applications include untargeted and targeted metabolomics, proteomics workflows with LC-MS/MS, pharmaceutical analysis, environmental and food safety testing, and clinical research.