Keynote: Beyond the elemental composition: computer-assisted identification methods in a high resolution era

摘要

High resolution mass spectrometers, coupled with high- or ultra-performance hyphenated techniques, allow the detection of thousands of compounds in complex samples; however their efficient and reliable identification is still a major bottleneck that is hindering progress in various scientific fields. There is also a growing concern that even those compounds reported as positively identified are in fact incorrect annotations confused either with structural isomers displaying similar fragmentation patterns, or even with structurally unrelated isobaric compounds sharing common elemental composition. Some emerging computer aided annotation programs are likely to contribute to the inaccuracies, since they often apply purely combinatorial bond-breaking logic, although small molecules definitively do not fragment in a uniform manner and often undergo complex rearrangements.