Automating component detection of small molecules in complex mixtures using HRAM Q-TOF data

To accelerate small molecule component detection in complex mixtures a novel algorithm has been developed for high resolution accurate mass Q-TOF data sets. As with other techniques, the algorithm locates ions that behave as a recognized chromatographic feature (ion intensities rise and fall in abundance in a covariant manner) but differs in its ability to qualify spectral interpretation by identifying isotopes of various charge states in complex interlaced mass spectra. It can also identify and correlate mass spectrometric signals from adducts, neutral losses and alternate charge states to give a simplified "single component" output when multiple ionized species are present. This algorithm was evaluated using a series of HRAM Q-TOF data sets including food safety and toxicology screening.