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Mass Spectral Libraries (NIST 23 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 23 is our recommended base library, large, general purpose, strongly evaluated, and purchased by most customers. NEW: NIST 2023 Release!
    • Wiley Registry 2023 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 2023NIST 2023
    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 2023Wiley Registry 2023
    Wiley Registry 2023 Mass Spectral Library. The world's largest MS library. Optionally combined with NIST.
  • 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
    (FFNSC)
    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.
  • NIST MSMS '23NIST MSMS '23
    A library of 2.4 million MS/MS spectra of 51K compounds, 186K precursor ions, obtained from ion trap, collision cell, and HCD (orbitrap) instruments. This is a subset of the full NIST 23 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 Tandem MSMS (MSforID)Wiley Tandem MSMS
    (MSforID)
    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 '23 (recommended base library) 2023-06 NEW 394054 2.37 million 491790
Wiley Registry 2023 2023-09 NEW 873,300    
Wiley Registry + NIST 2023 combined
2023-09 NEW 1,180,000 2.37M 491790
Wiley Lipids Mass Spectral Database 2017 430    
Wiley Pesticides Mass Spectral Library with LRI, 2nd Edition 2017      
Wiley Designer Drugs 2024-06 NEW 35094   22057
Wiley Flavors/Fragrances (FFNSC) 2015 3000   Yes
Wiley Drugs/Poisons/Pesticides/Pollutants & Metabolites (Maurer/Pfleger/Weber) 2023 NEW 10948   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    
Tandem MS/MS Libraries (ESI/LC/QqQ/MSn/...)
NIST MS '23 (recommended base library) 2023-06 NEW 384054 2.37 million 491790
NIST MSMS '23 (only MS/MS spectra from NIST MS) 2023-06 NEW   2.37 million  
Wiley LC-HR-MS/MS Library of Drugs, Poisons and Their Metabolites (Maurer/Meyer/Helfer/Weber) 2018-06 >5,000
Wiley Tandem MSMS (MSforID) 2012   12048  
Chart lists number of spectra or data records for each library.

and search software:

Program NameIncluded withPurpose
NIST MS Search NIST 23 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 NIST 23 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)