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Wiley Registry™ of Mass Spectral Data, 12th Edition

Catalog A74
Wiley Registry™ of Mass Spectral Data, 12th Edition
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Price: 11500
Product ID : WILEY12N20
WILEY12 Options=Wiley 12 WILEY12N20U Options=Wiley 12 + NIST 20 upgrade WILEY12N20 Options=Wiley 12 + NIST 20 WILEY12U Options=Wiley 12 upgrade


Introducing the Wiley Registry of Mass Spectral Data, 12th edition:

  • World's largest library of electron ionization (EI) mass spectra — Over 775,500 mass spectra for 599,700 unique compounds. It enables you to identify global unknown compounds from EI mass spectra, with the highest likelihood given its unparalleled size and breadth.
    Wiley Registry: 599,700 compounds, NIST 2017: 262,157 compounds, Overlap: 120,276 compounds
  • Most spectra are accompanied by searchable chemical structure, trivial name, molecular formula, molecular weight, nominal mass and base peak.
  • Applications include untargeted GC/MS screening of EI spectra, accurate mass workflows with MS-TOF spectra, and identification with other search constraints.
  • Developed over 40 years by Wiley and Dr. Fred McLafferty Spectra are sourced from leading laboratories throughout the world.
  • Uses the same search software as the NIST 17 spectral library and compatible with most MS data systems.

Improvements to the Wiley Registry 12th from the 11th edition include

The latest version was extensively validated to sequester and remove suspect spectra from the main library. The new edition also introduces the inclusion of chemical classifications, calculated Kovats retention indices, and splash IDs.

  • De-duplication of spectra into 4 separate libraries
  • Chemical classifications
  • Calculated Kovats RI values
  • Splash IDs
  • Mass Spectra: 817,290
  • Searchable Chemical Structures: 785,061
  • Unique Compounds: 668,435

Improvements to the Wiley Registry 11th from the 10th edition include

  • Increased spectra — 56,500 and 113,500 more spectra than the 10th and 9th editions, respectively.
  • Expansion of coverage of metabolites and designer drugs in the EI library
  • Improved quality — An extensive review of the library included removal and sequestration of suspect spectra from the main library and partition of excess replicate spectra (beyond 4 replicates) into a separate replicate library. The result is a main library that has increased overall breadth and improved spectral search.
  • Upgrade discount now available to ANY previous version of Wiley Registry, even a very old versions.

Identification of unknowns begins with untargeted analysis. The Wiley Registry provides researchers with the most assurance that their untargeted spectral search is the broadest available. The Wiley Registry™ of Mass Spectral Data is one of the most trusted and comprehensive mass spectral libraries in the world, and the gold standard for detection, identification and quantification in

  • Pathology
  • Forensics/Toxicology
  • Environmental Science
  • Research and Development
  • Quality Assurance
  • Homeland Security/Law Enforcement
  • Commercial Deformulation
  • Food safety and Quality
  • Anywhere an unknown compound must be identified or a known compound must be confirmed.

Combine it with NIST 20!

  • NIST 20 is a smaller but strongly trusted mass spectral library, which can be purchased separately (as a separate database) or optionally combined with Wiley Registry in a single database removing duplicate spectra (de-duplicated) for improved spectral searching. A separate original copy of NIST is included with the combined library.
  • Wiley 11 contains 434,378 more compounds than in the NIST 17 EI library, and 78% of the compounds featured in the Wiley Registry 11th are not found in the NIST 2017 database.
  • But about 50% of the NIST 17 EI compounds are not in Wiley Registry 11th, and NIST 17 adds MS/MS and GC/RI data too, so combining offers the best of both.


Listing: Statistics across versions.
  Wiley 12th Wiley 12th /NIST20 Wiley 11th Wiley 11th /NIST17 Wiley 10th Wiley 9th Wiley 8th Wiley 7th Wiley 11th /NIST14 Wiley 10th /NIST14 Wiley 10th /NIST12 Wiley 9th /NIST11 Wiley 9th /NIST08 Wiley 8th /NIST08 Wiley 8th /NIST05 Wiley 7th /NIST05 Wiley 7th /NIST02
Total spectra 817,290 ? >775,500 1,0007,924 719,000 662,000 399,383 338,000 977,559 >950,000 >918,000 >800,000 796,000 approx 562,000 532,573 461,000 444,000
Unique compounds 668,435 ? >599,700 >730,000 >638,000 592,000 310,000 289,000 707,501 >760,000* ~736,000 >680,000 667,000 approx (not listed) (not listed) (not listed) 360,000
Chemical names >3 million >3 million >3 million >3 million >3 million (not listed) 2M 570,000 >3 million >3 million >3 million (2.9M approx) 2.9M approx >2M >2M 820,528 811,000
Spectra w/ drawn structures 785,061 ? >741,000 973,336 684,000 565,000 182,000 184,000 943,000 >880,000 >877,000 770,000 approx 746,000 approx 360,000 319,256 (not listed) 229,000
GC RI Compounds none 111,788 none 99,400 none none none none 82,337 82,337 70,838 70,838 44,000 44,000 none none none
Spectra Type 70eV EI mass spectra.
Versions with NIST include MS/MS spectra and GI/RI data as well.
Footnotes: * Total unique compound count included NIST GC/RI ions in previous version statistics.
The Wiley 11/NIST 14 spectra sub-libraries
EI "main" library947,134 mass spectra
EI "replicate" library23,772 mass spectra
EI "removed" library6,653 mass spectra
MS/MS library (from NIST)234,284 mass spectra

See also the list of compound classes represented in the Wiley Registry 12 database.

To check for compounds in the NIST or Wiley libraries, you may search names of compounds online.

Also see the list of compound classes represented in the Wiley Registry 12 database.


The Wiley Registry™ of Mass Spectral Data started in the early 1960s through a collaboration of Drs. Einar Stenhagen, Sixten Abrahamsson, and Fred W. McLafferty, culminating in its publication in print in 1968 as the Atlas of Mass Spectral Data. The criteria for collecting the spectra are based on those established by the Non-Petroleum Mass Spectrometrists (NPMS) in 1956 for the collection of "Uncertified" EI mass spectra. These spectra were for compounds that were either new or had not necessarily been measured using standards. This was opposed to the American Petroleum Institute™s (API) collection, which insisted on "perfect" contributions); Dr. McLafferty was the first Chair of the NPMS committee. The reasons for choosing a looser criterion can be found in the most fundamental science behind mass spectrometry and its primary use. The most important use of an EI mass spectral database is for the identification of unknown mass spectra, especially those of "global unknowns." For this, the user needs a database giving the highest probability that the best match(s) for her/his unknown mass spectrum will be correct or of a closely related compound. In contrast to other "spectroscopies," mass spectrometry structural information comes from destroying the molecule. Rigid instrumentation standards gave the "perfect" API spectrum; however, without standards, a "perfect" MS spectrum is an oxymoron. Not only do the product yields vary dramatically with temperature, pressure, instrumental mass discrimination, etc., but dissociation can occur before ionization, even from bimolecular reactions.


ISBN Cross Reference:

  • ISBN: 978-1-119-41223-6 Wiley Registry 11th/NIST 17
  • ISBN: 978-1-119-45093-1 Wiley Registry 11th/NIST 17 Upgrade
  • ISBN: 978-1-119-28422-2 Wiley Registry 11th/NIST 14
  • ISBN: 978-1-119-28532-8 Wiley Registry 11th/NIST 14 Upgrade
  • ISBN: 978-1-119-17101-0 Wiley Registry 11th
  • ISBN: 978-1-118-62775-4 Wiley Registry 11th Upgrade
  • ISBN: 978-1-119-00414-1 Wiley Registry 10th/NIST 14
  • ISBN: 978-1-119-00412-7 Wiley Registry 10th/NIST 14 Upgrade
  • ISBN: 978-0-470-52037-6 Wiley Registry 10th
  • ISBN: 978-1-118-52549-4 Wiley Registry 10th Upgrade
  • ISBN: 978-1-118-61611-6 Wiley Registry 10th/NIST 2012
  • ISBN: 978-1-118-61613-0 Wiley Registry 10th/NIST 2012 Upgrade
  • ISBN: 978-1-1180-1624-4 Wiley Registry 9th/NIST 2011
  • ISBN: 978-1-1180-1671-8 Wiley Registry 9th/NIST 2011 Upgrade
  • ISBN: 978-0-470-60696-4 Wiley Registry 9th/NIST 2008
  • ISBN: 978-0-470-60698-8 Wiley Registry 9th/NIST 2008 Upgrade
  • ISBN: 978-0-470-52035-2 Wiley Registry 9th
  • ISBN: 978-0-470-52036-9 Wiley Registry 9th Upgrade
  • ISBN: 978-0-470-42520-6 Wiley Registry 8th/NIST 2008
  • ISBN: 978-0-470-42519-0 Wiley Registry 8th/NIST 2008 Upgrade
  • ISBN: 978-0-470-41186-5 Wiley Registry of Mass Spectral Data, 8th Edition (TurboMass)
  • ISBN: 978-0-470-04785-9 Wiley Registry of Mass Spectral Data, 8th Edition (Chemstation)
  • ISBN: 978-0-470-11388-2 Wiley Registry of Mass Spectral Data, 8th Edition (MassLynx)
  • ISBN: 978-0-470-41187-2 Wiley Registry of Mass Spectral Data, 8th Edition (upgrade) (TurboMass)
  • ISBN: 978-0-470-41187-2 Wiley Registry of Mass Spectral Data, 8th Edition (upgrade) (Chemstation)

About the Author

The most important use of an EI mass spectral database is for the identification of unknown mass spectra, especially those of "global unknowns". — Dr. Fred W. McLafferty

Fred W. McLafferty, born in 1923, received his undergraduate degree from University of Nebraska, his PhD from Cornell and his postdoctorate from University of Iowa. In 1950, he became responsible for mass spectrometry and gas chromatography at the Dow Chemical Co. In 1964, he moved to Purdue and four years later back to Cornell where he still remains an active scientist. Today, Fred McLafferty has co-authored over 450 scientific publications and overseen the Wiley Registry for the apst 40 years. Fred McLafferty became a member of the National Academy of Sciences in 1982 and the American Academy of Arts and Sciences in 1985. Among the number of awards received by Fred McLafferty, we note the Analytical Chemistry Fisher Award in 1981, the J.J. Thomson Gold Medal in 1985, the ACS award on Instrumentation in 1989 and the Mass Spectrometry Field and Franklin Award in 1989.
Professor Fred McLafferty is a name synonymous with the development and refinement of the mass spectrometric techniques. Dr. McLafferty was the founding father of the fundamental mechanistic scheme in mass spectrometry with systematic interpretation of mass spectra that eventually has made computerised spectral interpretation possible. Dr. McLafferty's pioneering contributions involve many areas like gaseous ion reactions (McLafferty rearrangement), instrumentation (GC/MS, LC/MS, MS/MS), special techniques (collision activated dissociation, neutralization-reionization, electron capture dissociation, pico-spray), computer data acquisition, reduction, and identification (Probability Base Matching) reference data (392K spectra), and high resolution MS/MS characterization of biomolecules and gas-phase protein folding.

Combined NIST 17 Option

The new Wiley 11 + NIST 17 combined library.

The Wiley 11th Edition/NIST 2017 (W11/N17) combines the two most trusted collections in mass spectrometry to provide one of the most comprehensive and chemically diverse libraries ever available. Now, with the complete NIST software package bundled with every license, the Wiley/NIST provides the tools every lab needs for applications ranging from compound identification to metabolomics.

Included Libraries

  • Wiley and NIST EI-MS Library. Over 1,007,924 spectra, 730,000 compounds, 973,366 chemical structures, and over 3 million names.
  • NIST 17 MS/MS Library:
    MS/MS library nist_msms (small molecules, di and tri peptides)
                           #spectra       #compounds         #ions
    collision cell          411,294          12,728         34,517
    Ion Trap                163,532          12,992        114,925
    Total                   574,826          13,808        118,082
    MS/MS peptide library nist_msms2 (commercially available peptides)
                           #spectra       #compounds         #ions
    collision cell           77,182           1,814          5,637
    Ion Trap                 13,062           1,828          6,422
    Total                    90,244           1,904          6,803
    MS/MS libraries combined
                           #spectra       #compounds         #ions
    collision cell          475,881          14,073         39,158
    Ion Trap                176,594          14,351        120,346
    Total                   652,475          15,243        123,881
  • NIST 17 GC Retention Index Library: 404,045 index values for 99,400 compounds (72,361 in the EI library)

Included Software

  • NIST "MS Search" mass spectral library search software (note: latest version required to use large libraries)
  • NIST "AMDIS" deconvolution software



Comprehensive coverage of small molecule organics, pharmaceutical drugs, illegal drugs, poisons, pesticides, steroids, natural products, organic compounds, flavors and fragrances, CWC banned substances and precursors, and industrial compounds.


  • Toxicology/Forensics/Public Health: The most comprehensive collection in the world covering drugs, poisons, pesticides, and metabolites.
  • Industrial R&D and Quality Assurance: a comprehensive collection of small organic compounds and their metabolites, including a combinatorial library appropriate for fragmentation analysis. Breadth of coverage allows for broader screening.
  • Research/Teaching: contains data for fragmentation analysis as well as comprehensive coverage of most compounds measurable by GC/MS.
  • Environmental: contains most known pesticides and includes precursors being used in the production of new pesticide classes.

System Requirements

The Wiley Registry of Mass Spectral Data is compatible with most manufacturer GC/MS software. Wiley takes the guesswork out of installation by bundling multiple manufacturer-native formats of the libraries on each DVD and providing a simple web browser installation screen. Each library has been tested and optimized to run on the current versions of most manufacturer's software. The follows formats are included on the DVD:

  • NIST MS Search binary format (compatible with most mass spectrometry software including Agilent, Bruker/Varian, DANI, Leco, PerkinElmer, Thermo XCalibur, Thermo Chromeleon, and Waters),
  • Agilent Chemstation/MassHunter,
  • Shimadzu GCMS Solution,
  • PerkinElmer TurboMass,
  • Waters MassLynx.

System requirements: Windows XP(SP3)/Vista/7.0/8.0/8.1/10, DVD drive, 2GB RAM, 2-16GB free disk space, compatible mass spectrometry software.

Includes: • Free Wiley technical support • The most formats available on one disc • Easy, well-documented installation instructions

Upgrade Policy

The upgrade policy is now more relaxed! Previous versions (even an old version as far back as 7th) qualify for the upgrade. The Wiley upgrade (#WILEY12U) requires proof of purchase of any previous version of the Wiley Registry. The Wiley+NIST upgrade (#WILEY12N20U) also requires proof of purchase of any previous version of NIST.


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