Mass search software

D. L. Hansen, The Spouse Collection of Spectra. I. Polymers, II. Solvents by Cylindrical Internal Reflectance, III. Surface Active Agents, TV. Common Solvents—Condensed Phase, Vapor Phase and Mass Spectra. Amsterdam Elsevier Science, 1987-1988. Peak table search software available for each. 

The Wiley/NIST Registry of Mass Spectral Data, 7th edition, 1999, contains over 390,000 reference spectra ThftRegistry has 32-bit search software to identify unknown mass spectra. You can view reference spectra by mass, molecular weight, or peaks. 

Three different mass spectrometry search algorithms dominate the database searching systems commercially available today. The Cornell University Probability Based Matching (PBM) software, The Integrated Control System (INCOS) and the MassLib system (see below) with the SISCOM search software. 

A simple and evident method for library search of mass spectra applies user-selected restrictions for the presence of peaks. Initially, a characteristic peak in the spectrum of the unknown is selected (typically one at a high or unusual mass number and with a not too small intensity) and an intensity interval for reference spectra is defined. The peak search software answers with the number of reference spectra containing a peak at the given mass and in the given intensity interval. This procedure is continued until a reasonable number of hits is reached (in cases where... 

Besides sensitive methods for the analysis of proteins, bioinformatics is one of the key components of proteome research. This includes software to monitor and quantify the separation of complex samples, e.g., to analyze 2DE images. Web-based database search engines are available to compare experimentally measured peptide masses or sequence ions of protein digests with theoretical values of peptides derived from protein sequences. Websites for database searching with mass spectrometric data may be found at http //www.expasy.ch/tools, http //prospector.ucsf. edu/ and http //www.matrixscience.com. 

MS instruments measure the mass-to-charge ratio (m/z) values of the smallest of molecules very accurately. In addition, the development of translated genomic databases and specialized software algorithms that rapidly search MS data against theoretical spectra of known or predicted proteins within databases is an important component that greatly facilitated the emergence of mass spectrometry-based proteomics as a key approach for large-scale proteomic analysis.15... 

All four of the proteomic technologies mentioned above (2D-PAGE, HPLC, MS, and protein arrays) are dependent on the use of bioinformatics as a tool for data mining and elucidation. Often, MS runs generate lists of thousands of potential peptide biomarkers, and only with the help of dedicated software tools can the data be analyzed. Computer searches involving databanks of peptides and proteins are used to compare the lists of masses of the proteolytic peptides to theoretical proteolytic products. Matches between the observed mass and the calculated mass can serve as a way of identifying proteins of interest [28-32],... 

NIST Standard Reference Database 1A, NIST/EPA/NIH Mass Spectral Library with Search Program (Data Version NIST 02, Software Version 2.0). 

The third of the three adjacent peaks (29.207 minutes) is readily identified as 2-hydroxybenzaldehyde (salicylaldehyde) by comparison of the MS or IR spectrum with library data. It should be noted that the automated search routine in the MS software picked 3-and 4-hydroxybenzaldehyde as better matches than the 2-hydroxy compound, even though the 76 ion in the spectrum of the unknown is present only in the mass spectrum of the 2-hydroxy compound. However, the IR search routine correctly identified the 2-isomer. This illustrates that casual operators who rely on automated search routines for compound identification are much less likely to make errors when they have access to both IR and MS searching. 

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