Selected software
NIST/EPA/NIH Mass Spectral Database (NIST 05) for Windows (CD-ROM)
AMDIS - automated mass spectral deconvolution and identification system
New version of NIST 05 for Agilent ChemStation: NIST05.L (CD-ROM)
MassLib - mass spectral interpretation and library searching
MASSTransit - data and library file conversion
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NIST/EPA/NIH MASS SPECTRAL DATABASE
FOR WINDOWS
A MAJOR NEW RELEASE - NIST 05 - available June 2005
NOW WITH RETENTION INDICES
AND MS/MS SPECTRA
The NIST has released a major update to the PC version of the Mass Spectral Database. The world's most widely used mass spectral reference library now has 15,000 more mass spectra and includes Kovats retention indices and a library of MS/MS spectra.
This PC-based product provides a simple tool for rapidly locating a particular spectrum or for identifying spectra of unknowns. Use of the database as a teaching aid in courses on mass spectrometry or organic chemistry is also recommended. A separate file of replicate spectra and a structure searching utility are included.
The Data
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The Data
The new release contains 190,825 mass spectra, an increase of more than 15,000 over NIST 02. The new spectra were selected from existing mass spectral collections or were measured specifically for the NIST to expand the coverage and increase the numbers of compounds in particular groups, such as silyl and acyl derivatives and commercial compounds.
There are now a total of 190,825 spectra of 163,198 compounds, virtually all with chemical structures.
There is also a large database of replicate spectra selected from high quality sources.
The updated NIST Database is the product of a 3-year program by a team of experienced mass spectrometrists. As well as the new spectra, the consistency of naming and structure representations of many compounds have been improved, including the resolution of structural ambiguities from different forms of the same compound. Several hundred mass spectra from ion traps are also included.
Retention Data
The NIST has included a database of 121,112 Kovats retention indices for 25,893 compounds on non-polar columns, including many of the most commonly found compounds. The values were compiled from the literature and examined in-house by NIST staff for errors. The literature source and measurement conditions are annotated.
The NIST has also calculated Kovats retention indices for most of the compounds in the library. Their main purpose will be to remove false hits by comparison of the observed and measured values.
MS/MS Spectra
NIST 05 includes a database of 5,191 MS/MS spectra of about 2000 different ions (1671 positive ions and 341 negative ions), measured on a range of instruments, including ion traps and triple quadrupole mass spectrometers. The library is intended as a starter set for users. Spectrum variations between the instrument types are documented. NIST has found that reproducible, library searchable MS/MS spectra can be obtained on modern mass spectrometers. Although collision energy is a critical variable, the spectra vary in a comprehensible manner depending on instrument type and conditions.
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NIST/EPA/NIH MASS SPECTRAL DATABASE FOR WINDOWS
The Software:
The software used in the PC version
is the highly acclaimed version 2.0 with the addition of STRUCTURE SEARCHING.
Includes
AMDIS
for spectral deconvolution.
Some of the latest features in the program are:
Structure searching - the program will find all chemical structures
similar to the structure of the search spectrum. The searching
can be done using structural data from the NIST MS database, from the
user database or from a structure drawn in most chemical drawing packages.
Direct interaction with a number of chemical drawing packages -
the clipboard can be used with some of them, most can be used by use
of intermediate files.
Maintain your own libraries and add your own chemical structures
(.mol files).
The substructure identification utility reports the probability
of a substructure (phenyl, acid, ester group, double bond, heteroatom...)
being present and the probability that others are absent. It is especially
useful for compounds whose spectra are not in the library.
The predictor estimates the number of Cl and Br atoms present in
the molecule. The isotope and formula calculator (ISOFORM) calculates
the possible formulae of ions of a given mass/element combination or for
a given neutral loss.
Use with your instrument data systems: direct transfer between a
number of commercial data systems and NIST 02. Spectra saved from instrument
data systems can be searched automatically and formatted reports generated.
Groups of spectra can be searched automatically.
SEARCH OPTIONS:
NIST ID number; CAS Registry Number; Chemical name in NIST library
including synonyms; Chemical name in user library; Molecular formula;
Molecular weight; Any peaks (match to ion peaks, neutral loss, rank or
maximum mass); User spectrum; Sequential method.
MASS SPECTRAL DECONVOLUTION AND INTERPRETATION TOOLS:
Includes the latest version of AMDIS (Automated Mass Spectral Deconvolution
and Identification System) and MS Interpreter (new structure-spectrum
analysis tool):
AMDIS:
extract pure component spectra from complex GC/MS (most manufacturers'
formats) or LC/MS data files and search against specialized libraries or
NIST 02. Developed using tens of thousands of data files for the critical
task of verifying the Chemical Weapons Convention.
MS INTERPRETER:
examine neutral losses, isotope patterns and possible chemical formulae
along with computer-assisted chemical structure/spectral analysis.
Demo Version:
A demo version of the NIST 05 Mass Spectral Database and programs (9 Mb) can be downloaded
from here
Ordering Information:
NIST/EPA/NIH Mass Spectral Database for Windows - NIST 05 (CD-ROM only)
New Database users: Order No. S-8000 £ 1195.00 / €1750.00 / $ 2195.00
Upgrade from any version: Order No. S-8050 £ 675.00 / €975.00 / $ 1195.00
All prices include shipping/handling ADD 17.5% VAT in UK, EC customers
provide VAT number
HARDWARE REQUIRED: IBM-compatible PC, a 32-bit application requiring Windows NT, 95, 98, 2000 or XP. approximately 320 Mb hard disk space for full installation, CD-ROM required.
Please contact HD Science at:
HD Science
242 N. James Street, Suite 202, Tower Office Park
Newport, DE 19804-3168, USA
PHONE: 302-994-8026
FAX: 302-994-8837
EMAIL: sales@hdscience.com
In Europe:
HD Science Limited
16 Petworth Avenue, Toton
Nottingham NG9 6JF, UK
PHONE: +44 (0)115 946 9066
FAX: +44 (0)115 946 8848
EMAIL: sales@hdscience.com
New version of NIST 05 for Agilent ChemStation: NIST05.L (CD-ROM)
Agilent (Hewlett-Packard) users can purchase NIST 05 in .L library format for ChemStation version 3.00 or higher.
The NIST05.L can be searched using the standard ChemStation program.
NIST05.L ChemStation library upgrade: Order No. S-8100 £ 775.00 / €1135.00 / $ 1435.00
NIST05.L ChemStation library new user: Order No. S-8150 £ 1295.00 / €1995.00/ $ 2295.00
prices include shipping/handling, ADD 17.5% VAT in UK, EC customers provide VAT number
MassLib - Structure Elucidation with
MS
Now for PC!
MS interpretation is made easier with the comprehensive interpretation
software MassLib.When no exact match is available, advanced search algorithms
will extract meaningful results. Unique confirmation-interpretation tools
yield spectra of similar structures for comparison with and confirmation
of the unknown spectrum. Mass spectra and corresponding structures are
easily added to user libraries. There are powerful procedures for automated
analysis of chromatographic and spectral data from GC/MS and heated inlet
experiments. Spectrometer data can be read into MassLib from many manufacturers’
data systems.
For further details of this powerful system, please contact HD Science
(EMAIL: sales@hdscience.com
).
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MASSTransit
MASSTransit is a software package which translates
data between GC/MS data systems from different manufacturers. Over 40
input data file types can be converted to over 15 output formats and interconversion
is supported for 15 different library files. GC/MS data can be moved
to the user's preferred data system for processing and libraries can be
shared across systems. Interchange takes only a few seconds. Supported instrument
manufacturer formats include Finnigan, Agilent (Hewlett-Packard), Micromass,
Shimadzu, Jeol and Varian, as well as data systems from (Teknivent/ProLab),
Shrader and Mass Evolution. Windows/DOS and UNIX versions for Hewlett-Packard,
DEC, SUN and PC workstations are available.
MASSTransit also comes with powerful GC/MS data display capabilities
which were developed for benchtop/PBM.
Price: £ 725.00 / $ 995.00 plus £ 10.00 / $10.00 shipping/handling
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Last updated: 8 September 2005
copyright 2005 HD Science Limited