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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 Software

Demo version

System requirements

Ordering information

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The Data

Electron Ionisation Mass Spectra

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

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.

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.

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Demo Version:

A demo version of the NIST Mass Spectral Database and programs can be downloaded
from here  

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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.


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

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

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Last updated: September 2011
copyright 2011 HD Science Limited