ASMS Breakfast for Distributors of NIST MS Libraries

  • June 6, 2017, Tuesday
  • 7:00 – 8:15 a.m.
  • Indiana Convention Center Room 141/142

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:

  • MOC am 09:10 Differentiation of Acylcarnitine Isomers Based on LC-MS/MS Mass Spectra and Development of an Accurate Mass Spectral Library
  • MOC pm 03:30 Extending a Comprehensive Reference Tandem Mass Spectral Library for More Reliable Metabolite Identification
  • TOA pm 02:50 Hybrid Search: A Library-based Method for Identifying Metabolites Not in Tandem Mass Spectrometry Libraries
  • WOB pm 03:10 Fingerprinting NIST Human Milk Reference Material (SRM 1953) by HILIC-MS/MS for the Development of Prebiotic Oligosaccharides Mass Spectral Library
  • WOC pm 04:10 Worldwide Interlaboratory Study on Monoclonal Antibody Glycosylation: Variability and Best Values
  • ThOG am 10:10 Data Quality Assurance Methods for Seized Drug Mass Spectral Libraries
  • MP 318 Methods for FDR Estimation in High Mass Accuracy Peptide Spectral Library Searches
  • MP 319 The Hybrid Search: New Accurate Mass Spectral Library Search Software for Discovery of Modifications in Proteomics
  • MP 339 Building Peptide Tandem Mass Spectral Libraries of Consensus Spectra
  • TP 227 A New Algorithm for Identifying Emerging Designer Drugs – A Case Study using Fentanyl
  • TP 276 Diagnostically Important Ions in Mass Spectra of Silyl, Sulfonyl, Alkoxycarbonyl and Perfluoroacyl Derivatives of Substituted Phenols
  • TP 284 Loss of SO2 from o-Nitro Substituted Diaryl Sulfides and Related Compounds
  • TP 692 Fragmentation Patterns in the Mass Spectra of Fentanyl-Type Compounds
  • WP 45 Into the Unknowns - New Libraries of Recurrent Unidentified Mass Spectra from Biological Materials
  • WP 464 Development and Application of Tandem Mass Spectral Libraries of Recurrent Unidentified Spectra for the Generation of Unique Metabolomic Radiation Signatures
  • WP 635 Identification and Quantification of Post-Translational Modifications in Therapeutic Monoclonal Antibodies by Peptide Mapping using the NISTmAb High-Resolution Spectral Library
  • ThP 242 A New Release of NIST Mass Spectrum Interpreter to High Mass Accuracy Mass Spectra
  • ThP 32 MORESSA: An Ensemble Methodology for Simultaneous MS/MS Spectral Similarity Searching and Structure Elucidation
  • ThP 432 Spectrum Evaluation for the 2017 Released NIST Tandem MS Library

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:

  • a. Small molecules (nist_msms): Includes 574,826 spectra of 118,082 precursor ions for 13,808 different compounds – a 2/3 increase in numbers of compounds over NIST 14! Spectra of all identifiable precursor ions are included, including fragments, adducts, and isotopic chlorine and bromine peaks. We continue to include spectra for both positive and negative charge states, with fragmentation in both ion trap (at multiple msn levels) and in beam-type collision cells (over a range of energies).
  • b. Biologically relevant peptides (nist_msms2): Includes 77,649 spectra of 1,435 biologically relevant peptides. Also included are 12,595 spectra of 469 dipeptides from nist_msms.

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

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

asms2017.txt · Last modified: 2017/05/19 12:11 (external edit)

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