New additional methods are presented for processing and visualizing mass spectrometry based molecular profile data, implemented as part of the recently introduced MZmine software. They include new features and extensions such as support for mzXML data format, capability to perform batch processing for large number of files, support for parallel processing, new methods for calculating peak areas using post-alignment peak picking algorithm and implementation of Sammon's mapping and curvilinear distance analysis for data visualization and exploratory analysis.
- molecular modelling
- molecular structure
- mass spectrometry
Katajamaa, M., Miettinen, J., & Orešič, M. (2006). MZmine: Toolbox for processing and visualization of mass spectrometry based molecular profile data. Bioinformatics, 22(5), 634-636. https://doi.org/10.1093/bioinformatics/btk039