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The NIST 20 Electron Ionization (EI) mass spectral library consists of 350,643spectra of 306,869 unique compounds.Besides spectra, typical data include name, formula, molecularstructure (.mol), molecular weight, CAS number, contributor name, listof peaks, synonyms, and estimated and/or measured retention index.
Most of the MS/MS spectra have been measured on ion trap and collisioncell (qTOF, QQQ, and HCD) instruments using electrospray ionization, although spectra froma number of other instrument types and ionization methods arerepresented.
The updated, full-featured NIST MS Search Program for Windows has a fullrange of integrated tools. The new updated version of thiswidely used, full-featured software is designed for identifyingcompounds from their mass spectra and for exploring mass spectrallibraries. It also contains tools for deconvoluting gas/liquidchromatograms and interpreting mass spectra.Tip: If you've used older versions of NIST MS Search (especially before 2005), seeall the features that have been added to the last four editions.Library Searching via Multiple Search ModesChemical IdentityStructure SimilarityImpurity ReductionNeutral LossFour Peak TypesLibrary BuildingGC/MS DeconvolutionMS InterpretationChemical Substructure AnalysisChemical Substructure IdentificationMolecular Weight EstimationChlorine/Bromine AnalysisIsotope/Formula GeneratorIntegration with multiple Instrument Data SystemsOverviewThis software provides a flexible means of accessing data in the NISTand User libraries including:chemical identification by optimized, documented spectrum-matching methods,analyzing mass spectra of compounds not in the library using library data,finding spectra with pre-selected characteristics,viewing spectra by name, formula, CAS registry number, molecular weight,or ID number,User library building and maintenance, andintegration with a number of commercial GC/MS data systems and spectralanalysis tools.Windows OrganizationWhen the program is first started, seven tiled windows appear on thescreen (the Desktop), each with its own data and behavior. The behaviorof any Window may be modified by making it active (clicking on it) andthen pressing the AdjustWin button at the bottom of the Desktop. As you become familiar with program operation, you may wish to change thedimensions of some Windows or even close some of them to create a customDesktop. When the program is restarted, it will begin with the mostrecent Desktop. To save a window-arrangement Desktop for future use,select Desktop from the Menu Bar and then Save As from the resulting Menu. Prior Desktops may be restored using one of the predefined names or yourown name. Such arrangements describe the geometry and type of informationshown in each Window, not the actual data contained in it. To restorea previous hit list, select it from the list at the top of the Hit ListWindow.Library Searching - Identify unknown compounds and substructuresusing fully documented and optimized procedures, or search by a wide rangeof compound and spectral properties.Library Building - Maintain your own libraries, add your ownchemical structures and search using the same optimized procedures developedfor NIST.Flexible User Interface - Set multiple Desktop configurationswith up to seven independently configured windows to examine search resultsand match your needs.Use with Your Instrument Data Systems - Direct transfer betweena number of commercial data systems and the NIST Search Program.Adding User-Drawn StructuresUsers may import their own chemical structureswith selected user spectra. This is done in the Tools/Librarian sectionof the program by connecting a user-drawn structure in standard MOL-fileformat with a user spectrum. Such structure-drawing programs arewidely available (for example, ISIS/Draw may be freely downloadedfrom ). As before, if a userspectrum is given its CAS registry number and the Main Library has a structurefor it, this structure will automatically be shown with user spectra unlessthe user has attached an imported structure to the spectrum.Aids for Automation and ReportingA variety of methods for automated searching and reporting of resultsare available. From the File menu selection, if Print automationis on, printing will follow each library search. A set of print optionsis also available from the \"User Search Options\" Window (select Search,then User spectrum). This is of particular use when using this NISTProgram with other data acquisition programs.What's New in NIST20Library improvements
The NIST Database of MS/MS spectra has undergone an even greater enhancement.The new collection more than doubles the number of compounds represented.Further, most spectra have been acquired on both ion trap and qtof/triplequad instruments, thereby increasing the number of spectra by over a factorof six compared to the 2008 version. Spectra for the latter instrumentclasses have been acquired over a wide range to energies to ensure matchingregardless of instrument collision settings. Also, when available, high massaccuracy spectra are stored. New spectra include metabolites, peptides(biologically active peptides and all di-peptides and tryptic tri-peptides),contaminants, lipids and more. The near-final version contains 9,934 iontrap spectra for 9,138 different ions of 4,649 compounds, and 91,557 collisioncell spectra (qtof and tandem quad) for 6,939 different ions of 3,774 compounds.
There have been a number of enhancements made to the NIST MS Search Program;not the least of which is the addition of an Exact Mass Search and the abilityto sort Hit List by the number of synonyms and other databases (non-massspectral databases) in which the compound can be found. Features introduced inNIST08, like the ability to use the EI Database and the SubstructureIdentification Tool in the interpretation of CAD spectra and the ability todisplay isomers and derivatives as replicate spectra, have been retainedand are still available. Figure 1 shows one view of the new look of theHit List window and Text Information window in the Lib Search Window of MS Search v.2.0g.
NIST 02 contains spectra of more than 147,000 compounds along withassociated chemical identification data including chemical structures,synonyms, and other of relevant information. The best quality spectraare placed in the Main Library; and good-quality, alternate spectraare provided in the Selected Replicates Library, bringing the totalnumber of spectra to about 175,000. This release represents thelargest increase in both quality and coverage in the 25-year historyof the NIST/EPA/NIH Mass Spectral Database--and for the first timethat it can be stated that the library has been fully evaluated. The objective of this effort was to provide the best possiblereference library for compound identification by mass spectral librarysearching.
This tool was developed to aid NIST evaluators in their analysis ofmass spectra. In one integrated program, it permits a wide rangeof calculations on a mass spectrum using--if available--a proposedchemical structure. Spectra and structures are associated in thelibrary facility of the Windows Search Program discussed above, andthe program is activated from the Tools menu. Peaks in thespectrum originating as a logical fragment of the molecule are marked,and corresponding fragments may be highlighted. It also allowsthe analyst to keep track of important neutral losses, both from theparent or a derived ion, and to readily compute possible formulas forany peak or neutral loss and isotopic patterns as desired. Observedisotopic clusters can be compared to theoretical predictions subjectto a number of user-specified constraints.Figure: NIST Formula and Isotopic Pattern Generator
Download NIST 17 Demo.The demo differs from the fullversion of NIST mainly in that it contains a very small subset of theEI database and a somewhat older version of the software (about 2300 spectra).Also, this is a demo does not contain the Agilent integration (ChemStation/MassHunter macros nor NIST in the ChemStation .L format), although you can load Agilent .D files into the included NIST AMDIS program, which in turn integrates with NIST MS Search.The demo also does not contain MS/MS spectra, although there is a separate peptide demo available for that (NIST MS/MS peptide demo).Note: For some MS data systems that search for the NIST MS Search program location in the \"c:\\windows\\win.ini\" (or \"c:\\winnt\\win.ini\") file, you might need to edit that file in a text editor to change the line \"[NISTMSDEMO]\" to \"[NISTMS]\" like the real version of NIST.Download AMDIS 2.71 (July 2012) (free) (AMDIS is included in NIST 17 demo and need not be downloaded separately) 153554b96e