The NIST
Database

Mass spectral library with search program.

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The NIST Database

Kore is a licensed re-seller of the widely used and highly respected NIST mass spectral library of electron impact (EI) ionisation spectra.

 

This database is the product of a multiyear, comprehensive evaluation and expansion of the world’s most widely used mass spectral reference library. The package includes a powerful software program that provides a variety of search modes for interrogating the library of compounds.

Library Name Library DescriptionLibrary Contents
mainlibMain EI MS library276,248 EI spectra for 242,466 spectra
replibReplicate spectra33,782 spectra
nist_msms & nist_msms2MS/MS Library234,284 Spectra of 45,298 ions
nist_riRetention Index Library346,757 includes complete GC Method along with literature citation. RI values for 82,868 compounds; 56,216 compounds in the Main library have retention index data.

 

Evaluation and Quality Control
  • Each spectrum critically examined by experienced mass spectrometrists.
  • Each chemical structure examined for correctness and consistency, using both human and computer methods.
  • Spectra of all stereoisomers intercompared.
  • Chemical names examined by experts and IUPAC names provided.
  • Thousands of replacements of spectra with a higher quality spectra.
  • Verified CAS registry numbers.

This library is available with Version 2.2g of the full-featured NIST MS Search Program for Windows®, which also includes integrated tools for:

  • GC/MS deconvolution (AMDIS version 2.72)
  • Interpretation of mass spectra (MS Interpreter version 2.0, a thermodynamics-based interpreter of fragmentation)

 

Main new features of the NIST MS Search Program version 2.2g are:
  • New NIST 14 MS/MS Library. Spectra include metabolites, peptides (biologically active peptides and all di-peptides and tryptic tri-peptides), contaminants, lipids and more.
  • Using Retention Index in library searching: RI deviation of a hit from the search spectrum are used to penalize the Match Factor.
  • Indexing older user libraries to use saved in them RI values for library searching
  • Displaying relevant RI values in the hit list
  • New definitions of derivatives are used for finding replicate spectra
  • Displaying derivative precursor in the Lib. Search hit list
  • Displaying derivative precursor in the Lib. Search hit list
  • Displaying additional MS/MS information in hit lists
  • Search for exact precursor mass in mass spectral libraries.

This program extracts the spectrum of each component in a mixture analyzed by GC/MS and identifies target compounds. With the support of the Defense Special Weapons Agency (DOD), it was developed at the National Institute of Standards and Technology (NIST) for the critical task of verifying a major international treaty, the Chemical Weapons Convention. After two years of development and extensive testing it has been made available to the general analytical chemistry community.

The total installed size is around 1.5Gb. The MS Search program will run on the following Microsoft® operating systems:

  • Windows® NT 4.0, 2000, XP, Vista or Windows® 7, 8, 8.1
  • Note: AMDIS, MS Interpreter, and Lib2NIST are not compatible with Windows NT 4.0
  • This includes MS libraries with Kovats retention index and MS/MS data, Search Program v2.2g, MS Interpreter and AMDIS V2.72.
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Pricing and ordering

Kore Technology is a centre of excellence in time-of-flight mass spectrometer technology and has a very strong R&D capability in terms of its personnel, all of whom have been heavily involved in a variety of analytical instrumentation development programmes.

 

If you have any questions please feel free to contact us via our online form or telephone us for more information, we offer a wide range of products and services to suit your requirements.

 

If you wish to purchase our products, please contact Kore sales at sales@kore.co.uk, or call +44 (0)1353 653030.

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