Processing and annotation of direct infusion, LC-MS/MS, LC-IM-MS, imaging, and GC-MS datasets
MZmine is a modular framework featuring various algorithms for different tasks. Lipid identification is performed by class specific fragmentation rules, or via spectra matching using most common database formats (e.g. json, msp, mgf and jdx), enabling the utilization of in-silico lipid libraries such as LipidBlast for LC-MS/MS data sets, as well as NIST and custom libraries. MZmine is also able to annotate lipids from GC-MS, LC-IM-MS, and imaging datasets. MZmine features a set of visualization tools, including Kendrick mass plots as a graphical screening tool for lipids. Dedicated exports of processed and annotated datasets for MetaboAnalyst and GNPS enable quick access to statistical analysis tools as well as feature-based molecular networking. MZmine includes a generic tool to create lipid subclass databases (can further be modified to search for reaction products e.g. to determine double bond positions by means of Paternò-Büchi reaction).
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