NIST Mass Spectral Search Program for Windows Version 1.7 with

NIST 98 Version of the NIST/EPA/NIH Mass Spectral Database

This new version of the most Widely Distributed Mass Spectral Database has approximately 130,000 spectra of over 108,000 different compounds. A structure is associated with each and every compound. This Mass Spectral Database has 50% more total peaks than even collections with almost twice as many spectra. This is just one attention to the quality of this greatly expanded Database. Each and every spectrum has been evaluated by at least two different mass spectrometrists who have agreed that it is correct for the compound structure and that the structure and the name are in agreement. This is the first-ever fully evaluated Mass Spectral Database for the identification of unknown spectra.

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

• 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:
• Empirical 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.)

All of the above constraints can be applied to any search

• Powerful Substructure Identification based on User Spectrum Library Search Results
• Multiple User Configurable Desktops
• Customized printed reports
• Direct import of mass spectra from the HP ChemStation (GC/MS and LC/MS), Finnigan GCQ, and LGC Galaxy software
• Unique mass spectral interpretation tools, such as:
• Molecular weight estimation
• Number of Cl and/or Br atom estimation
• MS Interpretation rules and guidelines from the ACS MS Interpretation Short Course
• The ever-popular isotope and formula calculator ISOFORM

NOW!!! When you purchase the NIST MS Search Program for Windows or upgrade, in addition, you can purchase the NIST 98 NIST/EPA/NIH 130K Spectral Library in a Format that can be used for the HP ChemStation (NIST98.L) or the Varian Saturn or the Finnigan ITS40, Magnum, or GCQ!!

*Upgrades toVersion 1.7 will not install if a previous version of the NIST MS program is not found. Ask TWC BioSearch for your demonstration version.
 

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