Liquid chromatography mass spectrometry is a popular technique for high throughput analysis of biological samples. Identification and quantification of molecular species via mass spectrometry output requires postexperimental computational analysis of the raw instrument output. While tandem mass spectrometry remains a primary method for identification and quantification, species-resolved precursor data provides a rich source of unexploited information. Several algorithms have been proposed to resolve raw precursor signals into species-resolved isotopic envelopes. Many methods are particularly dependent on user parameters, and because they lack a means to optimize parameters, tend to perform poorly. To this end we present XNet, a parameter-less Bayesian machine learning approach to isotopic envelope extraction through the clustering of extracted ion chromatograms. We evaluate the performance of XNet and other prevalent methods on a quantitative ground truth data set. XNet is publicly available with an Apache license.
Keywords: XICs; clustering; envelopes; features; machine learning; mass spectrometry; parameters; performance; quantitative analysis.