ASMS Breakfast for Distributors of NIST MS Libraries

You are invited to a Tuesday morning breakfast at the 65th ASMS Annual Conference where NIST will officially release the latest versions of our mass spectral reference libraries. This breakfast is being held jointly with John Wiley & Sons, who will describe their latest MS library products. Register here. NIST will focus on information of particular interest to distributors, including major enhancements to the coverage and quality of our two principal libraries:

  1. our widely used NIST/EPA/NIH Library of Electron Ionization Mass Spectra, and
  2. our greatly expanded NIST Library of Tandem Mass Spectra of small molecules.

We will also present significant new features of our library search software – most notably our new ‘Hybrid Search’, which greatly expands the effective coverage of compounds by our libraries. Together, we feel that these enhancements make this one of the most notable releases in the over 40-year history of the NIST libraries. We hope to aid you in improving your customers’ experience by greatly expanding their ability to identify compounds in complex mixtures on your platforms. A list of the features of these libraries and related products is below and will be discussed at the breakfast.

Please stop by our Booth (#700) and attend some of our 6 oral and 13 poster presentations – almost all of which involve the development and use of our libraries:


1) The NIST/EPA/NIH Mass Spectral Library: This release contains 306,622 electron ionization (EI) spectra of 267,376 different chemical compounds - an increase of over 30,000 spectra and nearly 25,000 compounds from the previous release (NIST 14). For this release, special effort has been made to add spectra for human and plant metabolites as well as for illicit ‘designer drugs’, leading to the addition of 1000s of spectra. The evaluation of this library has employed newly-developed search methods, some of which are implemented in the accompanying software and described below.

2) The NIST Tandem Mass Spectral Library: This library consists of two sub-libraries:

3) The Gas Chromatography Retention Index and Methods Library: This contains 404,045 retention indices for 99,400 compounds, including 72,361 of which are in the EI library. This is an increase of 16,582 RI values.

4) NIST Search Software (nistms.exe): We have greatly enhanced the capabilities of our user-interface software. It features a new, powerful search method, the ‘Hybrid Search’, which can find many more matching spectra in both our EI and tandem libraries. Another new search method enables the quick comparison of all spectra of a single compound, in both EI and tandem libraries. Multiple enhancements were made for handling high mass accuracy spectra, including a new version of our Mass Spectrum Interpreter, and improved filtering of the multitude of ions and instruments encountered in high mass accuracy ESI ionization. These, and more enhancements are described in the documentation accompanying the software.

5) An updated API (Application Programming Interface) in the form of a DLL (dynamic link library) will also be made available shortly on request. It contains the new features implemented in our latest search software.

Feel free to contact us at massspec@nist.gov

NIST Mass Spectrometry Data Center
National Institute of Standards and Technology
Gaithersburg, Maryland