Mass Spectrometry Database Committee

'Comprehensive' Drug Mass Spectral Library

The current library is . 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. Graham Jones and colleagues in Edmonton, Alberta, Canada. Pure drug spectra, plus a few breakdown products and pure metabolite standards have been edited into a single library.

Verification of Entries

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.

Replicate Entries

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.

Appending Own Spectra: Caution!

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!!

Instructions for Installing the 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.

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