LC-MS alignment in theory and practice: a comprehensive algorithmic review

摘要: Liquid chromatography-mass spectrometry is widely used for comparative replicate sample analysis in proteomics, lipidomics and metabolomics. Before statistical comparison, registration must be established to match corresponding analytes from run run. Alignment, the most popular correspondence approach, consists of constructing a function that warps content runs closely given reference sample. To date, dozens algorithms have been proposed, creating daunting challenge practitioners algorithm selection. Yet, existing reviews highlighted only few approaches. In this review, we describe 50 facilitate practical We elucidate motivation analyze limitations current approaches, which include prohibitive runtimes, numerous user parameters, model need samples. suggest paradigm shift overcoming by building on known liquid behavior.