Mass Spectral Libraries (NIST 17 and Wiley Libraries)


We have mass spectral libraries!

  • Identify unknown compounds from EI (GC/MS) and MS/MS spectra by library searching our mass spectral databases.
  • Hundreds of thousands of spectra. EI MS spectra, MS/MS spectra, GC data & retention indices, and/or chemical names/structures
  • World's most widely used and trusted mass spectral reference libraries.
  • Search software included (used by all libraries).
  • Supports most MS software systems (Agilent ChemStation/MassHunter, Thermo Xcalibur, Shimadzu GCMS Solutions, Waters MassLynx, Thermo Xcalibur, PE TurboMass, etc.).
  • We have many libraries:
    • NIST 17 is our recommended base library, large, general purpose, strongly evaluated, and purchased by most customers. NEW: NIST 2017 Release!
    • The Wiley Registry is the the world's largest EI MS library, general in purpose, and optionally combined with NIST MS.
    • Other Wiley specialty libraries focus on specific classes of compounds like drugs, pesticides, flavors and fragrances.
  • Call or e-mail us to discuss your library needs.
  • NIST 17NIST 17
    Get new licenses for NIST mass spectral library, EI MS spectra, MS/MS, GC data here. Includes electron ionization (EI) data, AMDIS software. Standard, Agilent, Shimadzu, Multiformat available.
  • Wiley Registry 11thWiley Registry 11th
    Wiley Registry 11th Mass Spectral Library. The world's largest MS library. Optionally combined with NIST.
  • NIST GC '17NIST GC '17
    A library of 99,400 chemical compounds analyzed by gas chromatography, including 404,045 GC method and retention index citations from literature.
  • Wiley Lipids Mass Spectral DatabaseWiley Lipids Mass Spectral Database
    Description by Luigi Mondello, July 2016 Lipids are one of the major constituents of food and they have an essential role in human diet, metabolism, physiological and pathological processes. Many lipids compounds present very similar mass spectra, therefore mass spectra supported by chromatographic is fundamental for correct compound identification in the research field. The Lipids Mass Spectral Database gives significant support for peak assignment in complex mixtures making it a valuable tool...
  • Wiley Pesticides Mass Spectral Library with LRI, 2nd EditionWiley Pesticides Mass Spectral Library with LRI, 2nd Edition
    Description (July 2016) by Prof Luigi Mondello Pesticides and agrochemicals are widely used in the production of large-scale agriculture. Their determination is essential for consumer’s health protection. Mass spectrometry is the most important technology for pesticide analysis and the Pesticides Library provides significant support for peak assignment in complex mixtures. The Mass Spectra of Pesticides with Retention Indices, 2nd Edition, contains 1,300 pesticide molecules classified in 20 d...
  • Wiley Designer DrugsWiley Designer Drugs
    Identify designer drugs by EI mass spectra. Designer drugs are often illicit, synthesized from common chemicals, novel to evade detection, and skillfully marketed under attractive, often exotic names.
  • Wiley Flavors/Fragrances (FFNSC)Wiley Flavors/Fragrances
    EI mass spectra with GC linear retention indices (LRI), enabling more reliable complex mixtures of flavors and fragrances even where they have identical spectra.
  • Wiley Drugs/Poisons/Pesticides/Pollutants & MetabolitesWiley Drugs/Poisons/Pesticides/Pollutants & Metabolites
    The world's most comprehensive reference for clinical and forensic toxicologists is keeping pace with recent developments in clinical and forensic toxicology. Mass spectral (EI) and GC data library.
  • Wiley FAMEs Fatty Acid Methyl Esters: Mass Spectral DatabaseWiley FAMEs Fatty Acid Methyl Esters: Mass Spectral Database
    Fatty acids are important compounds in food analysis since they are sample-specific.
  • Wiley Physiologically Active Substances (drugs, steroid hormones, and endocrine disruptors)Wiley Physiologically Active Substances
    (drugs, steroid hormones, and endocrine disruptors)
    Steroids are of considerable therapeutic importance and play a substantial role in endocrinology, a medicine branch dealing with disorder of the endocrine system, an integrated system of small organs that involve the release of extracellular signaling molecules known as hormones.
  • Wiley Pesticides (Rolf Kühnle)Wiley Pesticides (Rolf Kühnle)
    EI mass spectra of pesticides. A pesticide is any substance or mixture of substances intended for preventing, destroying, repelling, or mitigating any pest.
  • Wiley Androgens/Estrogens/SteroidsWiley Androgens/Estrogens/Steroids
    This newly expended collection contains 3722 mass spectra and chemical structures of androgens and estrogens and their trimethylsilyl-, O-methoxyoxime- and acetal derivatives.
  • Wiley Organic CompoundsWiley Organic Compounds
    The collection contains 37,055 mass spectra of organic compounds.
  • Wiley Geochemicals/Petrochemicals/BiomarkersWiley Geochemicals/Petrochemicals/Biomarkers
    Database featuring 1,100 mass spectra of well-defined compounds, for the organic, geo-, and/or petrochemist.
    A library of 193,164 MS/MS spectra of 41,475 ions, obtained from ion trap, collision cell, and HCD (orbitrap) instruments. This is a subset of the full NIST 14 MS library, containing only the MS/MS data and search software.
  • Wiley LC-HR-MS/MS Library of Drugs, Poisons and Their MetabolitesWiley LC-HR-MS/MS Library of Drugs, Poisons and Their Metabolites
    Description by Hans H. Maurer, Dirk K. Wissen, Armin A. Weber, June 2018 A major goal in clinical and forensic as well as in doping laboratories is a broad screening procedure for detection of toxic compounds or drugs of abuse. In addition to GC-MS and LC-MSn screening techniques, LC-high-resolutiontandem mass spectrometry (LC-HR-MS/MS) provides various advantages for screening approaches such as higher versatility, sensitivity and specificity. The Maurer/Meyer/Helfer/Weber LC-HR-MS/MS Library ...
  • Wiley METLIN Mass Spectral Database (Scripts)Wiley METLIN Mass Spectral Database
    METLIN is a feature-rich, comprehensive metabolite and tandem mass spectrometry database designed for untargeted metabolomic analysis
  • Wiley Tandem MSMS (MSforID)Wiley Tandem MSMS
    Contains 10,000 positive and negative mode tandem MS/MS spectra of over 1200 compounds of interest for forensics, toxicology, and pathology.
  • Online Wiley Database SearchOnline Wiley Database Search
    Check whether a certain compound or class of compound exists within the NIST 17 or Wiley databases.

Available Wiley and NIST libraries include

Library NameDateEI MS spectraMS/MS spectraGC and retention index records
EI MS Libraries (70 eV electron ionization, MS, GC/MS)
NIST MS '17 (recommended base library) 2017-06 NEW 306622 652475 404045
NIST GC '17 (GC data only from NIST MS) 2017-06     404045
Wiley Registry 11th 2016-03 775550    
Wiley Registry 11th+NIST17 combined
Wiley Registry: 599,700 compounds, NIST 2017: 262,157 compounds, Overlap: 120,276 compounds
2017-10 1007924 652475 404045
Wiley Lipids Mass Spectral Database 2017 NEW 430    
Wiley Pesticides Mass Spectral Library with LRI, 2nd Edition 2017 NEW      
Wiley Designer Drugs 2019-04 NEW 28032 (includes ~500 CI)   18017
Wiley Flavors/Fragrances (FFNSC) 2015 3000   Yes
Wiley Drugs/Poisons/Pesticides/Pollutants & Metabolites (Maurer/Pfleger/Weber) 2017 NEW 10430   Yes
Wiley FAMEs Fatty Acid Methyl Esters: Mass Spectral Database 2011 240   YES
Wiley Physiologically Active Substances (drugs, steroid hormones, and endocrine disruptors) 2011 4182    
Wiley Pesticides (Rolf Kühnle) 2009 1238    
Wiley Androgens/Estrogens/Steroids 2008 3722    
Wiley Organic Compounds 2004 37055    
Wiley Geochemicals/Petrochemicals/Biomarkers 2003 1100    
Tandem MS/MS Libraries (ESI/LC/QqQ/MSn/...)
NIST MS '17 (recommended base library) 2017-06 NEW 306622 652475 404045
NIST MSMS '17 (only MS/MS spectra from NIST MS) 2017-06 NEW   652475  
Wiley LC-HR-MS/MS Library of Drugs, Poisons and Their Metabolites (Maurer/Meyer/Helfer/Weber) 2018-06 NEW >5,000
Wiley METLIN Mass Spectral Database (Scripts) 2017 NEW   >72000 + 699,500 in silico (+ NISTMSMS)  
Wiley Tandem MSMS (MSforID) 2012   12048  
Mass Spectra of Pharmaceuticals and Agrochemicals 2006, by Rolf Kühnle, ISBN: 978-3-527-31615-1, has been superseded by Mass Spectra of Pesticides.
NIST17 supersedes NIST14.
Chart lists number of spectra or data records for each library.

and search software:

Program NameIncluded withPurpose
NIST MS Search NIST17 and Wiley databases EI MS, structural, and some GC and MS/MS matching against libraries; browsing, PBM, structural, and PBM search of the multiple libraries
NIST AMDIS NIST17 and free GC/MS data reading, viewing, deconvolution, and target identification; integrated with NIST MS Search
NIST GC software NISTGC GC data lookup (specialized version of NIST MS Search enhanced for GC)

You can use the Online Wiley Database Search to determine which Wiley MS databases contain a given compound.