xcms

xcms processes and visualizes chromatographically separated mass spectrometry data to enable high-throughput, untargeted analyte profiling in LC-MS metabolomics.

Key Features:

• File format support: Import of AIA/ANDI NetCDF, mzXML, mzData and mzML file formats for LC-MS data analysis.
• Chromatographic processing and visualization: Processing and visualization of chromatographically separated mass spectral data, including single-spectra datasets.
• Gap correction for mass calibration switching: A method to correct gaps that occur when manufacturers' mass calibration systems switch between analyte and standard reference compounds during analysis.
• Peak detection: Enhanced peak detection methods tailored to LC-MS metabolomics datasets.
• Quantification and intensity recovery: Procedures to improve quantification and recover expected numbers of peaks and accurate intensity distributions in metabolomics data.
• Untargeted, high-throughput profiling: Support for untargeted analyte profiling in high-throughput LC-MS experiments.

Scientific Applications:

• Untargeted metabolomics: Analysis and interpretation of metabolomics datasets to detect and quantify metabolites without prior targeting.
• Global molecular profiling: Comprehensive molecular profiling of samples using LC-MS-derived mass spectral data.
• LC-MS experiment processing: Processing and correction of LC-MS data for improved peak recovery and intensity distribution accuracy.
• High-throughput analyte profiling: Large-scale untargeted analyte detection and quantification across many samples.

Methodology:

Import AIA/ANDI NetCDF, mzXML, mzData and mzML files; process and visualize chromatographically separated mass spectral data; correct gaps caused by manufacturers' mass calibration switching between analyte and standard reference compounds; perform peak detection and quantification to recover expected peak counts and accurate intensity distributions.