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New methods for computational ion structure evaluation by means of tandem mass spectrometry
Author(s) -
Hayek Erich W. H.,
Stanek Wolfgang,
Krenmayr Peter
Publication year - 1993
Publication title -
rapid communications in mass spectrometry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.528
H-Index - 136
eISSN - 1097-0231
pISSN - 0951-4198
DOI - 10.1002/rcm.1290070121
Subject(s) - chemistry , fragmentation (computing) , collision induced dissociation , tandem mass spectrometry , ion , tandem , mass spectrometry , isobaric process , collision , analytical chemistry (journal) , dissociation (chemistry) , spectral line , mass spectrum , chromatography , computer science , physics , operating system , aerospace engineering , programming language , organic chemistry , astronomy , engineering , thermodynamics
New methods are presented for the evaluation of ion structures and fragmentation pathways using tandem mass spectrometry (MS/MS) with low energy collision‐induced dissociation. As an aid for mass spectroscopists, they incorporate a PC software package (named PDNL, written in Turbo‐PASCAL 5.5 (Borland), running under DOS (Microsoft) with mouse‐control). A database of almost 300 low energy MS/MS spetra is available for library searches. It utilizes a new, intensity‐based matching algorithm fitting to the demand of MS/MS data. Computational methods have been developed for (i) the separation of the spectra of unresolved isobaric ions and evaluation of the ratio of the ion abundances, (ii) the evaluation of single‐collision spectra using the multi‐collisional data map, and (iii) the elucidation of collision‐induced dissociation fragmentation pathways. Principal component analyses of sets of at least eight MS/MS spectra were used for a quick comparison of these spectra and for a summary of inter‐ion relationships.