Lipid Data Analyzer (LDA)
Extendable chromatographic-based DDA data processing tool for untargeted mass spectrometry supporting the detection of novel lipid species
LDA provides high‑throughput accurate lipid quantification and identification for LC-MS data, as well as specific structural annotation of lipid species using MSn spectra acquired in data-dependent mode. Specificity for MS based identification is increased by automatically removing isotopic peaks, and by taking the isotopic intensity pattern into account. MS/MS based identification relies on decision rule sets, which are a reflection of an MSn interpretation process by a trained expert. LDA is MS platform independent and easily extendable to additional lipid subclasses and adducts. For quantification, the high accuracy of chromatographic peak integration is achieved by an algorithm that detects peak borders in both the m/z and retention time dimensions. Depending on the resolution of the MS platform, this algorithm can differentiate closely eluting isobaric species and even isotopologues in tracing experiments.