NIST 2017 Mass Spectral Library

The primary product of the NIST Mass Spectral Library products, it includes the EI Libraries (mainlib and replib), The MS/MS Library, and the GC Methods/Retention Time Database.

Software products include MS Search Version 2.3, MS Interpreter Version 3.0, now available for accurate mass, Automated Mass Spectral Deconvolution and Identification System (AMDIS), and Lib2NIST, a conversion utility to convert user libraries to NIST 17 format.

Optional macros are available for seamless integration of the NIST Library with Agilent ChemStation and MassHunter.

Previous NIST Mass Spectral Library owners are entitled to significant price discounts.

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The NIST 2017 MS/MS Spectral Library

Includes 574,826 spectra of 118,082 precursor ions for 13,808 different compounds – a 2/3 increase in numbers of compounds over NIST 14! Spectra of all identifiable precursor ions are included, including fragments, adducts, and isotopic chlorine and bromine peaks. There are spectra for both positive and negative charge states, with fragmentation in both ion trap (at multiple msn levels) and in beam-type collision cells (over a range of energies).

Biologically relevant peptides (nist_msms2): Includes 77,649 spectra of 1,435 biologically relevant peptides. Also included are 12,595 spectra of 469 dipeptides also in nist_msms.

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The NIST 2017 GC Methods and Retention Index Database

A standalone product, the NIST 2017 GC Methods and Retention Index Database offers 404,045 records for 99,400 compounds.

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Mass Mountaineer Spectral Inspection, Interpretation, & Reporting Tools

As the name suggests, Mass Mountaineer is a veritable toolbox of utilities that provide Target compound search, Mass defect plots, Series and mass difference searches, Spectral matching, Spectral comparison, Isotope pattern modelling, Chemometrics, heat maps and cluster analysis, working with accurate mass or nominal mass text files.

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GPMAW: General Protein and Mass Analysis Software

The GPMAW program began as a tool for mass spectrometric analysis of proteins and peptides. However, a number of other bioinformatics tools are included now, so it extends far beyond simple mass analysis.

Sequence handling: Import of sequences from a number of different formats with direct database search in Entrez and in local databases (FastA format and Swiss-Prot). Sequences can be saved or exported in FastA format (either singly or all sequences at once) for easy transfer to other programs.

Mass analysis: The protein can be cleaved by automatic methods (e.g. a flexible nomenclature for defining enzyme actions) or manually. The peptides are displayed with a number of parameters (various mass values - mono, ave, charges - Bull&Breese index, HPLC index, pI, charge) and can be further worked upon (e.g. cross-linked, new cleavage).
Peptide mass searches can be performed on any local database in FastA format.

Bioinformatics: A number of graphs can be displayed, hydrophobicity, dot-plot, secondary structure prediction. BLAST searches can be performed on local databases. Multiple alignment using ClustalW.

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Mass Spec Calculator Version 5

MSC 5 is a quick & simple molecular drawing, manual fragmentation, and numerous autofragmentation capabilities.

Mass Spec Calculator Version 5 integrates seamlessly with the NIST 17 MS Search program, NIST Mass Spectral Library, and Mass Spec Interpreter utility.

 

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