Universal Tools for Mass Spectrometry

While MS instruments and experimental protocols were rapidly advancing in recent years, the software tools to analyze spectra were often lagging behind. After developing numerous tools for peptide sequencing and identification, CCMS came to a realization that the field needs universal tools that work well for diverse types of spectra and different experimental protocols.

Universal Tools for Mass Spectrometry

Software Tools & Datasets

MS-GF+: Tool home page
UniNovo: Tool home page
MxDB: Tool home page

Key Publications

UniNovo: a universal tool for de novo peptide sequencing. Jeong K, Kim S, Pevzner PA. Bioinformatics. 2013 Aug 15;29(16):1953-62. doi: 10.1093/bioinformatics/btt338. Epub 2013 Jun 12.
Gapped spectral dictionaries and their applications for database searches of tandem mass spectra. Jeong K, Kim S, Bandeira N, Pevzner PA. Mol Cell Proteomics. 2011 Jun;10(6):M110.002220. doi: 10.1074/mcp.M110.002220. Epub 2011 Mar 28.
Sequencing-grade de novo analysis of MS/MS triplets (CID/HCD/ETD) from overlapping peptides. Guthals A, Clauser KR, Frank AM, Bandeira N. J Proteome Res. 2013 Jun 7;12(6):2846-57.
Combinatorial Approach for Large-scale Identification of Linked Peptides from MS/MS Spectra Wang J, Anania VG, Knott J, Rush J, Lill JR, Bourne PE, Bandeira N. Mol Cell Proteomics. 2014 Apr;13(4):1128-36. doi: 10.1074/mcp.M113.035758. Epub 2014 Feb 3.
Neutron-encoded signatures enable product ion annotation from tandem mass spectra. Richards AL, Vincent CE, Guthals A, Rose CM, Westphall MS, Bandeira N, Coon JJ. Mol Cell Proteomics. 2013 Dec;12(12):3812-23.
The spectral networks paradigm in high throughput mass spectrometry. Guthals A, Watrous JD, Dorrestein PC, Bandeira N. Mol Biosyst. 2012 Oct;8(10):2535-44.
View All CCMS Publictions

Empowered by recent developments in MS instrumentation and experimental protocols, MS researchers now have diverse choices with respect to the questions: “what fragmentation method to use?”, “how accurate should be the measurements of the m/z ratios?”, “what proteases to use?”, and “what PTMs to focus on?”. Unfortunately, popular MS/MS database search tools have not kept pace with the increased diversity of the data. Moreover, since different laboratories employ different combinations of tools, capabilities of analyzing the data vary widely and results obtained in one laboratory are difficult to reproduce in another laboratory. This creates a proteomics version of the Tower of Babel when the tools may become so diverse that different laboratories may loose ability to “speak” the same computational language.

CCMS advocates using universal MS tools that perform well for diverse types of spectral datasets. We emphasize that we do not intend to customize these tools for specific spectral datasets but rather to develop a robust probabilistic model that works well across all datasets.

Similarly to lack of universal tools for identification of linear peptides, there are still no universal tools for analyzing cross-linked peptides. While cross-linking has the potential to construct high-resolution maps of protein interactions, shortage of algorithms for identification of spectra from cross-linked peptides, limits the applicability of cross-links.