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New NIST05 NIST/EPA/NIH Mass Spectral Database with NIST MS Search Program v.2.0d is now available as of June 1, 2005

NIST05 of the NIST/EPA/NIH Mass Spectral Library contains 190,825 electron ionization (EI) spectra of 163,198 different chemical compounds. These spectra reflect important quality improvements that have been made in both spectra and compound identification information.

The search program now has the ability to calculate retention indexes (Kovats Indexes) for most of the compounds in the EI database. In addition, there is a database of 121,112 Kovats Retention Index values from the literature for 25,893 compounds on non-polar columns, 12,452 of which are compounds represented in the NIST05 EI Database.

NIST05 also includes a Database of ~5.2K MS/MS spectra of ~2K different ions (1,671 positive and 341 negative ion). These data were acquired on both ion traps and triple quadrupoles. There is also in-source collisionally activated dissociation (CAD) data. These spectra that have been acquired under CAD conditions have been provided by contributors, measured at NIST, and extracted from the literature. In view of the relatively small size of the library, this Database of MS/MS spectra is intended to serve as a 'starter set'. This MS/MS Database also documents spectrum variations between instruments classes under different operating conditions. This MS/MS Database illustrates that modern instruments are capable of providing very reproducible, library searchable spectra. Although collision energy can be an important variable, the spectra for an ion of a given elemental composition and structure varies in an understandable way depending on the instrument class and conditions. The MS/MS Database is provided in formats equivalent to the EI Library, but with new fields added to describe the instrument and analysis conditions. There is also an MS/MS tab on the MS Search Program's display.

Enhancements have also been made to companion programs such as AMDIS and MSInterpreter.

NOW AVAILABLE: A client-server version of the NIST MS Search Program and NIST05 Database.

Features of the NIST MS Search Program in NIST05

  Click on image to see full size screen capture

This new version of the NIST MS Search Program uses the same popular interface as previous Windows Versions, with these features:

• Ability to add structures to User libraries from MOL files
• MS Interpreter, which allows for the illustration of the fragmentation of a structure compared to observed peaks in the mass spectrum
• AMDIS, a utility that allows the examination of GC/ and LC/MS data files from most manufacturer’s data systems.
• AMDIS, a utility that analyzes GC/ and LC/MS data files to determine clean spectra for even complex coelutions of trace quantities.
• AMDIS, a utility that can be used to screen GC/ and LC/MS data files for the confirmed presence and absence of target analytes.

The NIST Mass Spectral Search Program for Windows has always had these outstanding features to aid in matching unknown spectra with identifiable compounds:

• Multiple options under the powerful Identity and Similarity Search algorithms including identification through Neutral Loss Logic
• Ability to create multiple User libraries that can be searched along with the NIST/EPA/NIH Main and Selected Replicates Databases
• Ability to query the Database by hundreds-of-thousands of common names
• Ability to query the Database by:
  
  
  • Elemental Composition or structural formula
  • Molecular weight
  • CAS registry number
  • Input of specified types of peaks (loss, normal, max.)


• Methods using user-selected peaks and various combinations of constraints:
  
  
  • Presences and absence of elements
  • Maximum and minimum number of specific elements
  • Name fragments
  • Molecular weights or molecular weight ranges
  • Presence of specific peaks with specified type and intensity ranges
  • Presence in other databases (e.g., EPA, NIH NIST-IR, Fine Chemicals, etc.)