Analytical Chemistry and Spectroscopy
Wiley InterScience Backfile Collection 1832-2000
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.
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