Wiley Registry of Mass Spectral Data

Wiley Registry of Mass Spectral Data

Online ISBN: 9780470175217

DOI: 10.1002/9780470175217

Editor(s): Fred W. McLafferty

About this Database

Wiley and Wiley-VCH spectroscopic data collections are installed on instruments in laboratories all over the world. Their uses are broad –including toxicology, forensics, metabolomics, quality assurance, fundamental R&D, environmental, food science, deformulation, and homeland security. Wiley Online Library provides access to these databases outside of the laboratory to enable a broader audience to use them in research, analysis, training, and education. Uses include traditional laboratory analysis as well as training and educational purposes. Access can be ordered through your librarian or by contacting Wiley directly at dbinquiry@wiley.com. Access is enabled using an advanced browser-based Java application that requires no installation and is compatible with Microsoft Windows, Apple OS X, Linux, and Oracle Solaris. Users can import spectra, structures, and peak lists, draw structures, and perform searches on names, synonyms, and other notes (such as instrument), perform spectrum predictions (NMR), export search results, and prepare PDF search reports. A detailed Help section is available to subscribers and non-subscribers here.

Detailed Spectral Library Contents:

  • Mass Spectrometry

    • Wiley Registry 9th – 670,000 classical EI spectra, 570,000 searchable structures

    • NIST/EPA/NIH 2011 – 240,000 classical EI spectra, 210,000 searchable structures

    • Wiley MS – 100,000 classical EI spectra, 100,000 searchable structures

  • NMR

    • Wiley 1H NMR

    • Wiley 13C NMR

    • Wiley 13C NMR Flavors and Fragrances

    • Wiley 13C NMR Natural Products

    • Wiley 19F NMR

    • Wiley 31P NMR

    • Wiley 29Si NMR

  • FT-IR

    • Wiley IR Industrial Chemicals

    • Wiley Near Infrared Wiley IR

    • Hummel Industrial Polymers Volume 1-3

    • Wiley IR Hummel Surfactants


  • Spectrum search

    • NMR (C-NMR, H-NMR, X-NMR including Si and P atomic centers)

    • FT-IR

    • Mass spectrometry (classical electron ionization, nominal mass)

  • Structure search (Exact match, Substructure, Modified Markush

  • Spectrum prediction

    • Algorithm based – C-NMR, H-NMR

    • Machine-learning – data-collection learning from C-NMR, H-NMR, x-NMR

  • Import Spectra (JCAMP-DX, Peaklist)

  • Import Structures (Mol file, JCAMP-CS)

  • Import Notes (ASCII)

  • Export Structures (Mol File, JCAMP CS)

  • Generate Report - Search hit list

  • Generate Report - Detailed search results (PDF)

On-Instrument Formats Available

Wiley and Wiley-VCH spectral librariesare also available for on-instrument installation.