主题：【资料】质谱库NIST Mass Spectral DB v.2

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)

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.