Analysis of structural mass spectrometry in R
Oliver Crook University of Oxford
Abstract
Hydrogen deuterium exchange mass spectrometry is a key structural mass spectrometry technique used in academic and industry to probe differential protein structures. These experiments are going through vast increasing in throughput due to the use of liquid handling robots and more sensitive instrumentation. However, this key method, in antibody and small molecule research, is complicated by several issues. These include overlapping spectra generated by the nature of the experimental design, lack of open-source tools for processing and visualising the data, and primitive statistical methodology. We present new scalable packages to analyse these data, building on top of current Bioconductor infrastructure. We also demonstrate how to perform sound functional data analysis for these data.
Keywords: Mass spectrometry,structural biology,Spectra,Ion mobility,hydrogen deuterium exchange