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Mass Spectral Libraries (NIST 14 and Wiley Libraries)

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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 14 is our recommended base library, large, general purpose, strongly evaluated, and purchased by most customers.
    • 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 14NIST 14
    Identify your EI and MS/MS mass spectra with NIST 14, the world's most trusted library of mass spectra and search software. Compatible with most MS data systems, including Agilent and Thermo. Upgrade from any previous version. Buy, upgrade, or call SIS tech support.
  • Wiley Registry 11thWiley Registry 11th
    Wiley Registry 11th Mass Spectral Library. The world's largest MS library. Optionally combined with NIST.
  • NIST GC '14NIST GC '14
    A library of 82,337 chemical compounds analyzed by gas chromatography, including 385,872 GC method and retention index citations from literature.
  • NIST MSMS '14NIST MSMS '14
    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 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.
  • Wiley LC-MSn Library of Drugs, Poisons and Their MetabolitesWiley LC-MSn Library of Drugs, Poisons and Their Metabolites
    The world's most comprehensive reference for clinical and forensic toxicologists is keeping pace with recent developments in clinical and forensic toxicology.
  • 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 Pesticides with Retention Indices (Luigi Mondello)Wiley Pesticides with Retention Indices
    (Luigi Mondello)
    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.
  • 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 14 or Wiley databases.

Availabile Wiley and NIST libraries include

Library Name Date EI MS spectra MS/MS spectra GC and retention index records
NIST MS '14 (recommended base library) 2014-06 276248 234284 387463
NIST GC '14 (included with NIST MS) 2014-06 387463
NIST MSMS '14 (included with NIST MS) 2014-06 234284
Wiley Registry 11th 2016-03 775550
Wiley 10th+NIST14 combined 2014-11 918000 234284 346757
Wiley Designer Drugs 2016-06 23477 (includes ~550 CI) ~12700
Wiley Flavors/Fragrances (FFNSC) 2011-11 3000 Yes
Wiley Drugs/Poisons/Pesticides/Pollutants & Metabolites (Maurer/Pfleger/Weber) 2011 8650 Yes
Wiley LC-MSn Library of Drugs, Poisons and Their Metabolites (Maurer/Wissenbach/Weber) 2014 >10000
Wiley FAMEs Fatty Acid Methyl Esters: Mass Spectral Database 2011-11 240 YES
Wiley Physiologically Active Substances (drugs, steroid hormones, and endocrine disruptors) 2011-05 4182
Wiley Pesticides (Rolf Kühnle) 2009 1238
Wiley Pesticides with Retention Indices (Luigi Mondello) 2011 958 958
Wiley Androgens/Estrogens/Steroids 2008 3722
Wiley Organic Compounds 2004 37055
Wiley Geochemicals/Petrochemicals/Biomarkers 2003 1100
Wiley Tandem MSMS (MSforID) 2012 Mar 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.
Chart lists number of spectra or data records for each library.

and search software:

Program Name Included with Purpose
NIST MS Search NIST14 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 NIST14 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.