MolFind: a software package enabling HPLC/MS-based identification of unknown chemical structures.

ABSTRACT: In this paper, we present MolFind, a highly multithreaded pipeline type software package for use as an aid in identifying chemical structures in complex biofluids and mixtures. MolFind is specifically designed for high-performance liquid chromatography/mass spectrometry (HPLC/MS) data inputs typical of metabolomics studies where structure identification is the ultimate goal. MolFind enables compound identification by matching HPLC/MS-based experimental data obtained for an unknown compound with computationally derived HPLC/MS values for candidate compounds downloaded from chemical databases such as PubChem. The downloaded "bins" consist of all compounds matching the monoisotopic molecular weight of the unknown. The computational HPLC/MS values predicted include retention index (RI), ECOM(5

SUBMITTER: Menikarachchi LC 

PROVIDER: S-EPMC3523192 | biostudies-literature | 2012 Nov

REPOSITORIES: biostudies-literature