Lipidomics LC-MS analysis support tools for outlier detection

Identification of features with high levels of confidence in liquid chromatography-mass spectrometry (LC MS) lipidomics research is an essential part of biomarker discovery, but existing software platforms can give inconsistent results, even from identical spectral data. This poses a clear challenge for reproducibility in bioinformatics work, and highlights the importance of data-driven outlier detection in assessing spectral outputs – here demonstrated using a machine learning approach based on support vector machine regression combined with leave-one-out cross validation – as well as manual curation, in order to identify software-driven errors driven by closely related lipids and by co-elution issues. The lipidomics case study dataset used in this work analysed a lipid extraction of a human pancreatic adenocarcinoma cell line (PANC-1, Merck, UK, cat no. 87092802) analysed using an Acquity M-Class UPLC system (Waters, UK) coupled to a ZenoToF 7600 mass spectrometer (Sciex, UK). Raw output files are included alongside processed data using MS DIAL (v4.9.221218) and Lipostar (v2.1.4) and a Jupyter notebook with Python code to analyse the outputs for outlier detection.