The current library is aafs2012.zip
. Click on the file name to download. This file consists of the component files
of this library, compressed with the utility pkzip,
into a single "zip" file. This saves space and allows a shorter,
easier download than if the individual uncompressed files were available. A list of entries can be
downloaded separately as an MS Excel spreadsheet file that can be viewed with
most spreadsheet and many database programs.
This library is a
"subset" of one that has been compiled over a period of many years by
Dr.
Most of the library entries
have been verified by searching each of them against an independently prepared
library: mostly the Maurer/ Pfleger/Weber (MPW)
library and the Wiley library ([Note: this was done before the Wiley library
was updated to include an earlier version of our library!!]. An entry was
considered verified if it had a "hit" of 50 or better out of 100. A
few entries could not be verified readily against the available reference
libraries. Rather than discard potentially good spectra, these have been labeled as "unverified"
All spectra were run on
Agilent (Hewlett Packard) quadrupole instruments
(5985, 5970/71/72/73/75) tuned against PFTBA.
In compiling this library, a
deliberate decision was made to include 2 or 3 different spectra of the more
common and newer drugs. This was done because even apparently minor variation
can sometimes cause large changes in the quality of the library search
"hit" and even result in a 'false negative' hit (i.e. non-match).
This is a function of both the quality of the target and library spectra.
Unlike commercial
libraries, users can update this library by adding their own spectra. However,
this is not recommended. Updated complete versions of this library will be
uploaded periodically. However, for practical reasons we will not be able to
individually update libraries which have been added to by individual users;
i.e. it is better to keep a separate version of your own in-house spectra, even
if you merge a duplicate copy with the main "aafs2012.l" library!!
Make a directory called
"aafs2012.l" or any other legal DOS name, ending in ".l"
(the letter "l" for library).
Using the utility
pkzip.exe, extract all of the files into the subdirectory aafs2012.l, or
whatever you called it. (If you do not have "pkzip.exe", you can
download it via the pkzip home page , or via dozens of other sites on the Internet).
Select the newly formed
library as you would any other, in ChemStation's
DataAnalysis. You can browse the library by using Parametric Retrieval.
The instructions are also
contained in the readme.txt file, within the zip file.