NIST/EPA/NIH Mass Spectral Library 2005 (Agilent NIST05a Libraries)

NIST/EPA/NIH Mass Spectral Library 2005 (Agilent NIST05a Libraries)

NIST/EPA/NIH Mass Spectral Library 2005
By U.S. Department of Commerce

Publisher: Wiley
Number Of Pages:
Publication Date: 2005-07-22
ISBN-10 / ASIN: 047175594X
ISBN-13 / EAN: 9780471755944
Binding: CD-ROM

NIST/EPA/NIH Mass Spectral Library is the most popular library for GC/MS instruments, with 190,825 spectra presented.

This software offers:
* 190,825 EI Mass Spectra
* 163,198 compounds, 163,195 structures
* 121,112 Retention indices of 25,983 Compounds
* 5,191 MSMS Spectra
* Spectral search and analysis software

NIST Standard Reference Database 1A

NIST/EPA/NIH MASS SPECTRAL LIBRARY (NIST 05)
and
NIST MASS SPECTRAL SEARCH PROGRAM
Version 2.0d
for use with Microsoft(r) Windows(tm)
Agilent Technologies ChemStation Version

System requirements

This MS search program is a 32-bit applications and thus requires
Windows NT 4.0, Windows 95, 98, Me, 2000 or XP.

To install run the program Setup.exe, and then follow instructions.

This release contains
o 190,825 EI spectra for 163,198 compounds
o MS/MS library (nist_msms) with 5,191 spectra (new)
o Retention index library (nist_ri) with 13,295 compounds (new)

History of the releases:

Release Number of Number of Number of Number of
Year spectra (EI) compounds (EI) spectra(MS/MS) compounds (RI)

1993 74,828 62,235 - -
1998 129,136 107,866 - -
2002 174,948 147,198 - -
2005 190,825 163,198 5,191 25,728

Some of the latest features in the program and database are:

o New MS/MS browsing window and new MS/MS library

o New Retention index library and retention indexes in Main and Replicates
libraries (Retention index library contains only structures, no spectra).
Automatic Retention Index estimation from chemical structure (rigth-click
spectrum text window, select Properties, Retention Indices.)

o New structural replicates display (in addition to usual CAS number matching)
select matching method in Options, Replicates.

o 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. A structure may be exported to chemical drawing software.
Structure similarity search algorithm has been changed, now it includes
homologues recognition which, if successful, makes match factor 1000.
You will need to rebuild structure search databases in user libraries
(as you usually need to do after editing a user library containing
structures.)

o Drag and Drop - Data can be dragged and dropped between windows.

o User Library Structures - This feature has been present for some time,
but many are unaware of it.

o Compare Views - There are a number of new ways that you can visually
compare two spectra.

o 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.

o The NIST MS Search program takes advantages of many normal Windows
conventions. Look at the context sensitive options on the right mouse
button click and on buttons at the top of the window.

o New, thermodynamics-base MS Interpreter program version 2.0 replaces
the previos version.
A spectrum with a structure may be sent to MS Interpreter by
right-clicking the windows with a mass spectrum and structure
and selecting Send To, MS Interpreter.

http://rapidshare.de/files/39410188/NIST05.zip.html

http://rapidshare.com/files/115177920/Library_MS_NIST_05a_mass_spectrometry.part1.rar
http://rapidshare.com/files/115185334/Library_MS_NIST_05a_mass_spectrometry.part2.rar
http://rapidshare.com/files/115188451/Library_MS_NIST_05a_mass_spectrometry.part3.rar