YRM week 10 (term 3) - Remy Gavard
Title: Themis: Batch pre-processing for ultrahigh resolution complex mixture data
Abstract: Themis is a new algorithm developed in R and soon available as a web interface to jointly pre-process replicate measurements of the same sample with the aim of improving consistency as a preliminary step to assigning chemical compositions for ultrahigh resolution mass spectrometry data.
The main features of the algorithm are quality control criteria to detect outlier data sets and removes them on request, ensuring intensities are comparable across replicates, peak alignment and the use of an adaptive mixture model-based strategy to help distinguish true peaks from noise.
We applied Themis to a variety of crude oils and naphthenic acid samples. These results demonstrated a more effective removal of noise-related peaks and the preservation and improvement of the chemical composition profile. While it was so far tested on crude oils and a naphthenic acid sample, Themis is expected to be easily adapted to other types of complex mixtures.