MolFind

MolFind: A software package enabling HPLC/MS-based identification of unknown chemical structures. MolFind is a Java based software package for identifying unknown chemical structures in complex mixtures using HPLC/MS data. Identifying an unknown involves matching orthogonal experimental features measured for the unknown (RI, ECOM50, drift time and CID spectra) with computationally predicted values for candidate compounds contained in chemical or biochemical databases. The program features an easy to use graphical user interface and a highly multi threaded pipeline for identifying unknowns.

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  1. White, W.Timothy J.; Beyer, Stephan; Dührkop, Kai; Chimani, Markus; Böcker, Sebastian: Speedy colorful subtrees (2015)