showing 2 related works from this author
IsoSpec2: ultrafast fine structure calculator
2020
Abstract: High-resolution mass spectrometry becomes increasingly available with its ability to resolve the fine isotopic structure of measured analytes. It allows for high-sensitivity spectral deconvolution, leading to less false-positive identifications. Analytes can be identified by comparing their theoretical isotopic signal with the observed peaks. Necessary calculations are, however, computationally demanding and lead to long processing times. For wheat (trictum oestivum) alone, Uniprot holds more than 142 000 candidate protein sequences. This is doubled upon sequence reversal for identification FDR estimation and further multiplied by performing in silico digestion into peptides. The …
Masstodon : a tool for assigning peaks and modeling electron transfer reactions in top-down mass spectrometry
2019
Abstract: Top-down mass spectrometry methods are becoming continuously more popular in the effort to describe the proteome. They rely on the fragmentation of intact protein ions inside the mass spectrometer. Among the existing fragmentation methods, electron transfer dissociation is known for its precision and wide coverage of different cleavage sites. However, several side reactions can occur under electron transfer dissociation (ETD) conditions, including nondissociative electron transfer and proton transfer reaction. Evaluating their extent can provide more insight into reaction kinetics as well as instrument operation. Furthermore, preferential formation of certain reaction products can…