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Software packages developed at CMS-L

Universal library search algorithm (ULSA) is a julia package for spectral matching and chemical identification of components generated by LC-HRMS instruments. The algorithm takes advantage of MassBank EU spectral library for the structural elucidation. The spectral matching algorithm is based on a previously developed method by CMS-L.

DOI: https://pubs.acs.org/doi/abs/10.1021/acs.est.8b00259

This julia package is for performing the componentization of LC-HRMS data. The current version only supports the LC data acquired in profile mode. The algorithm is able to group parent ions, isotopes, adducts, and fragments into one component (i.e. unique chemical constituent).

The self adjusting feature detection (SAFD) is an algorithm developed in julia language detection and integration of chromatographic features in GC/LC-HRMS data. 

The details of the algorithm functionalities are provided in the associated manuscript.

DOI: https://doi.org/10.1021/acs.analchem.9b02422

This julia package is for reading the HRMS data in open MS formats such as mzXML and netCDF. The files are imported independently from the acquisition conditions.

For mzXML files the package exports a wide range of metadata in addition to the spectral data.