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NIST/EPA/NIH Mass
Spectral Library NIST 11
New upgrade with more EI and MS/MS
spectra
The world's most widely used mass spectral reference library
now has 243,893 mass spectra and includes more Kovats retention indices and
an expanded 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
The new version contains 243,893 carefully evaluated spectra
for 212,961 compounds, an increase of almost 10% from the 2008 version. This
includes 23,433 new spectra of metabolites, drugs of abuse, derivatives of
common compounds and many more, all measured specifically for this
library.
Other major enhancements have been made including many
replacements with higher quality spectra, a thorough review of chemical names
and merging of the previous salts library with the main library.
Quality control steps include:
• 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 higher
quality spectra
• Verified CAS registry numbers
Retention data
The
library now contains 346,757 Kovats retention index values for 70,835 compounds
on polar and non-polar columns. GC column conditions and literature citations
are included.
MS/MS Spectra
The new collection more than doubles the number of compounds
represented with 95,409 spectra of 12,568 ions. Most spectra have been acquired
on both ion trap and QTOF/triple quad instruments, to increase the number of
spectra by over a factor of six compared to NIST 08.
Spectra for the latter
instrument classes have been acquired over a wide range of energies to ensure
matching regardless of instrument collision settings. Also, for all QTOF
spectra, high mass accuracy spectra are stored.
New spectra include
metabolites, peptides (biologically active peptides and all di-peptides and
tryptic tri-peptides), contaminants, lipids and more.
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The
Software:
The search program is
now version 2.0g.
Includes AMDIS for mass spectral
deconvolution.
The program has been upgraded to include many features
requested by users.
• Search for exact precursor mass in mass spectral
libraries
• Search for exact fragment ion mass in NIST 11 EI and MS/MS
libraries
• Import spectra from instrument data system using standard
formats including mzXML, mzData, mgf, msp, dta, pkl, JCAMP,
etc.
• Import mass spectra from the Windows Clipboard
• Full
compatibility with most recent NIST Peptide MS/MS Libraries
• Provides a
variety of new methods for identifying target compounds or compound classes –
even in the presence of noise
• Handles up to 127 MS libraries instead
of 16, the limit in previous versions
• Up to 1,048,560 spectra in a
single library compared with 786,420 spectra in previous
versions
• Search for spectra from specified MS/MS instrument
types
• An alternative peak matching method based on dot product
optimization for searching noisy MS/MS spectra
• The MS Interpreter
program displays exact mass for both precursor and fragment ions
AMDIS
A significant upgrade of
AMDIS is provided. The Automated Deconvolution and Identification System for
GC/MS analysis allows you to automatically find any of a set of target compounds
in a GC/MS data file. The program deconvolutes the GC/MS data file to find all
of the separate components which are compared against a library of target
compounds.
AMDIS uses a library of mass spectra with or without
retention indices to identify compounds in the data file. The program can be
configured to build a retention index calibration data file, to use the
retention index data along with the mass spectral data, or to work without
reference to any retention index data. In addition, AMDIS can be used to build a
user defined library, either from GC/MS data files, or from the data in the NIST
Mass Spectral Database.
AMDIS also provides compound class identification, a
batch processing capability and a convenient link to the NIST MS Search
program.
The upgraded AMDIS can now process larger libraries and
a single ion can be selected for quantitation.
Note: AMDIS is not compatible
with Windows NT 4.0.
MS INTERPRETER:
examine neutral losses, isotope
patterns and possible chemical formulae along with computer-assisted chemical
structure/spectral analysis. Now with exact mass for both precursor and fragment
ions.
Demo
Version:
A demo version of the NIST Mass
Spectral Database and programs can be downloaded from here
System
Requirements:
The search program is a 32-bit Unicode
application requiring Windows NT 4.0, 2000, XP, Vista, or Windows 7. A hard disk
with 1GB of available space required.
Pricing:
NIST/EPA/NIH Mass Spectral Database for
Windows - NIST 11 (CD-ROM only)
Upgrade from any earlier version of the NIST MS
Database: £795.00 / €895.00 or $1295.00 (US
users)
NIST New
user:
£1195.00 / €1395.00 or $2295.00 (US users)
Please contact
HD Science at:
HD Science Limited
16 Petworth Avenue,
Toton
Nottingham NG9 6JF, UK
PHONE: +44 (0)115 946
9066
EMAIL: steve@hdscience.com
In North America:
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
Last updated: September 2011
copyright 2011 HD Science
Limited