Automated interpretation of high-energy collision-induced dissociation spectra of singly protonated peptides by ‘seqms’, a software aid forde novo sequencing by tandem mass spectrometry

peer-reviewed · Rapid Communications in Mass Spectrometry · 1998

peer-reviewed · Rapid Communications in Mass Spectrometry · 1998. Jorge Fernández-de-Cossío et al. SeqMS, a software program designed for the automated interpretation of high-energy collision-induced…

Date	1998-12-15
Type	peer-reviewed
Venue	Rapid Communications in Mass Spectrometry
Publisher	Wiley
Contribution	algorithm
DOI	10.1002/(sici)1097-0231(19981215)12:23<1867::aid-rcm407>3.0.co;2-s
Citations (OpenAlex)	50
Venue 2-year citedness	1.80

Abstract

SeqMS, a software program designed for the automated interpretation of high-energy collision-induced dissociation (CID) mass spectra of singly protonated peptides ionized by fast atom bombardment, has been developed. The software is capable of probing the sequence of an unknown peptide, and even of certain modified peptides. The program, compiled for WINDOWS95 or NT, also permits the retrieval of raw data and the reconstruction of the spectra on a user-friendly graphical interface with the aid of several tools for processing the spectra, which include setting multiple threshold levels and automatic peak detection. SeqMS is capable of generating candidate sequences, based on the detected peaks, and of displaying the resulting assignments for each candidate in a spectrum or in tabular form. The software has the following capabilities: 1) the ions derived from backbone and side-chain fragmentations, internal and immonium ions, and side-chain loss ions can be used for calculation; 2) 18O-labeling of a peptide at the C terminus, a methodology which was developed to differentiate N-terminal from C-terminal ions, is applicable as an optional setting; 3) modified amino acids and N- or C-terminal blocking groups are taken into account for calculation according to the user’s setting in a library; 4) amino acid composition and partial or complete amino acid sequence of a peptide can be used as input for calculation; 5) the assignments of signal output in a spectrum can be graphically edited, and then re-calculated based on the edited peaks. The efficacy of the program is demonstrated by testing 74 high-energy CID spectra, obtained using a four-sector instrument, of synthetic, proteolytic, and biologically active peptides, some of which contain modified groups.

Authors

Methods and tools

SeqMS: Software aid for automated interpretation of low-energy CID spectra for de novo sequencing by tandem MS.

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