Artificial Neural Network for Probabilistic Feature Recognition in Liquid Chromatography Coupled to High-Resolution Mass Spectrometry

In this work, novel probabilistic untargeted feature detection algorithm for liquid chromatography coupled to high resolution mass spectrometry (LC-HRMS) using artificial neural network (ANN) is presented. The feature detection process is approached as a pattern recognition problem, and thus, ANN was utilized as an efficient feature recognition tool. Unlike most existing feature detection algorithms, with this approach, any suspected chromatographic profile (i.e. shape of a peak) can easily be incorporated by training the network, avoiding the need to perform computationally expensive regression methods with specific mathematical models. In addition, with this method, we have shown that the high resolution raw-data can be fully utilized without applying any arbitrary thresholds or data-reduction, and therefore improving the sensitivity of the method for further compound identification purposes. Furthermore, opposed to existing deterministic (binary) approaches, this method rather estimates the probability of a feature being present/absent at a given point of interest, thus giving chance for all data-points to be propagated down the data-analysis pipeline weighed with their probability. The algorithm was tested with datasets generated from spiked samples in forensic and food-safety context and has shown promising results by detecting all the features of the compounds in a computationally reasonable time.