LOBSTAHS - Lipid and Oxylipin Biomarker Screening through Adduct Hierarchy
Sequences
LOBSTAHS is a multifunction package for screening,
annotation, and putative identification of mass spectral
features in large, HPLC-MS lipid datasets. In silico data for a
wide range of lipids, oxidized lipids, and oxylipins can be
generated from user-supplied structural criteria with a
database generation function. LOBSTAHS then applies these
databases to assign putative compound identities to features in
any high-mass accuracy dataset that has been processed using
xcms and CAMERA. Users can then apply a series of orthogonal
screening criteria based on adduct ion formation patterns,
chromatographic retention time, and other properties, to
evaluate and assign confidence scores to this list of
preliminary assignments. During the screening routine, LOBSTAHS
rejects assignments that do not meet the specified criteria,
identifies potential isomers and isobars, and assigns a variety
of annotation codes to assist the user in evaluating the
accuracy of each assignment.