Q5 – Classification of Complete Mass Spectra of a Complex Protein Mixture

Q5

:: DESCRIPTION

Q5 is a closed-form, exact solution to the problem of classification of complete mass spectra of a complex protein mixture. Q5 employs a probabilistic classification algorithm built upon a dimension-reduced linear discriminant analysis. Our solution is computationally efficient; it is non-iterative and computes the optimal linear discriminant using closed-form equations. The optimal discriminant is computed and verified for datasets of complete, complex SELDI spectra of human blood serum. Replicate experiments of different training/testing splits of each dataset are employed to verify robustness of the algorithm. The probabilistic classification method achieves excellent performance. We achieve sensitivity, specificity, and positive predictive values above 97% on three ovarian cancer datasets and one prostate cancer dataset. The Q5 method outperforms previous full-spectrum complex sample spectral classification techniques, and can provide clues as to the molecular identities of differentially-expressed proteins and peptides.

::DEVELOPER

Donald Lab at Duke University

:: SCREENSHOTS

N/A

:: REQUIREMENTS

  • Windows / Linux / MacOSX
  • Matlab

:: DOWNLOAD

Q5

:: MORE INFORMATION

Citation

Probabilistic Disease Classification of Expression-Dependent Proteomic Data from Mass Spectrometry of Human Serum
Ryan H. Lilien, Hany Farid and Bruce R. Donald
Journal of Computational Biology, 2003; 10(6): 925-946.

MS-Cluster 20110327 – Clustering Millions of Tandem Mass Spectra

MS-Cluster 20110327

:: DESCRIPTION

MS-Cluster is a software of clustering of MS/MS spectra takes advantage of this redundancy by identifying multiple spectra of the same peptide and replacing them with a single representative spectrum. Analyzing only representative spectra results in significant speed-up of MS/MS database searches. The new version of MSCluster also supports the creation of spectral archives.

::DEVELOPER

Ari Frank , CCMS The Center for Computational Mass Spectrometry

:: REQUIREMENTS

  • Linux/windows
  • java

:: DOWNLOAD

 MS-Cluster

:: MORE INFORMATION

Citation:

Clustering Millions of Tandem Mass Spectra.
Ari M. Frank, Nuno Bandeira, Zhouxin Shen, Stephen Tanner, Steven P. Briggs, Richard D. Smith and Pavel A. Pevzner.
To appear in J. of Proteome Research, 2007.

MassSpec 1.1 – Peak list Extraction from Proteomic Mass Spectra

MassSpec 1.1

:: DESCRIPTION

MassSpecis a MATLAB implementation of the peak list extraction procedure

::DEVELOPER

laboratorio di Bioinformatica e Biologia Sintetica – Univ. of Pavia

:: SCREENSHOTS

N/A

:: REQUIREMENTS

  • Linux / Mac OsX / Windows
  • Matlab

:: DOWNLOAD

 MassSpec

:: MORE INFORMATION

Citation

BMC Bioinformatics 2010, 11:518 doi:10.1186/1471-2105-11-518
Accurate peak list extraction from proteomic mass spectra for identification and profiling studies.
Barbarini N, Magni P.

X!TandemPipeline 0.4.34 – Peptide / Protein Identifications from MS/MS Mass Spectra

X!TandemPipeline 0.4.34

:: DESCRIPTION

X!TandemPipeline is a free software that helps you to filter and group your peptide/protein identifications from MS/MS mass spectra.

::DEVELOPER

pappso (Plate-forme d’analyses protéomiques de Paris Sud-Ouest)

:: SCREENSHOTS

XTandemPipeline

:: REQUIREMENTS

  • Windows/ MacOsX / Linux
  • Java

:: DOWNLOAD

  X!TandemPipeline

:: MORE INFORMATION