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Wiley Registry™ of Mass Spectral Data, 10th Edition, and Other Specialty Wiley Mass Spectral Libraries

Special reduced pricing on Wiley 10th, Wiley 10th+NIST, Designer Drugs, and FFNSC until January 31, 2015.

Wiley's libraries of MS spectra, MS/MS spectra, GC data & retention indices, and chemical names/structures can enhance your compound identification capabilities. Wiley libraries can be searched in the same manner, using the same search software, as the popular NIST MS database, and include formats for most MS software systems (Agilent ChemStation/MassHunter, Thermo Xcalibur, Shimadzu GCMS Solutions, Waters MassLynx, Thermo Xcalibur, PE TurboMass, etc.). Some Wiley libraries focus on specific classes of compounds like drugs, pesticides, flavors and fragrances. Other Wiley libraries like the massive Wiley Registry are general in purpose and optionally combined with NIST MS. Some libraries like the Wiley Tandem contain MS/MS spectra.

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 10th 2013-04 719000
Wiley 10th+NIST14 combined 2014-11 918000 234284 346757
Wiley Flavors/Fragrances (FFNSC) 2011-11 3000 Yes
Wiley Designer Drugs 2014-06 20296 (includes 468 CI) 12175
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Mass Spectra of Pharmaceuticals and Agrochemicals 2006, by Rolf Kühnle, ISBN: 978-3-527-31615-1, has been superseded by Mass Spectra of Pesticides.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)
SmileMS SmileMS LS MS/MS datasets matching against multiple MS/MS libraries

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

Wiley Registry™, 10th Edition Mass Spectral Library

Wiley 10th Edition - Shipping Now!

[Combined Wiley 10th + NIST 14-Pre-order Now for shipping around Nov 15]!

  • 719,000 spectra (approx. 950,000 spectra if combined with NIST 14)
  • 684,000 compounds (approx. 760,000 if combined with NIST 14)

Wiley Celebrates over 40 years of publishing the Wiley Registry™ with Dr. Fred McLafferty by announcing the 10th edition of the Wiley Registry of Mass Spectral Data. This is the largest mass spectral library ever commercially available.

Wiley Registry cover image

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.

Now in its 10th edition, the Wiley Registry™ contains approximately 719,000 EI mass spectra of 638,000 compounds with 684,000 searchable structures. Spectra are sourced from leading laboratories throughout the world. Most spectra are accompanied by the structure and trivial name, molecular formula, molecular weight, nominal mass and base peak.

Listing: Wiley Registry edition summary, with comparison to older versions.
  Wiley 10th Wiley 9th Wiley 8th Wiley 7th 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 719,000 662,000 399,383 338,000 >950,000 >918,000 >800,000 796,000 approx 562,000 532,573 461,000 444,000
Unique compounds >638,000 592,000 310,000 289,000 >760,000 ~736,000 >680,000 667,000 approx (not listed) (not listed) (not listed) 360,000
Chemical names >3 million (not listed) 2M 570,000 >3 million >3 million (2.9M approx) 2.9M approx >2M >2M 820,528 811,000
Spectra w/ drawn structures 684,000 565,000 182,000 184,000 >880,000 >877,000 770,000 approx 746,000 approx 360,000 319,256 (not listed) 229,000
GC Retention Index Library (NIST), Num Compounds none none none none 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.

Plot of increase in Wiley and NIST spectra over time
Figure: Number of spectra

History

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.

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.

Special Option: Wiley Registry™,109th Edition with NIST 2014 Mass Spectral Library

The new Wiley 10 + NIST 14 combined library.

Wiley Registry NIST Combined Library CD cover

The Wiley 10th Edition/NIST 2014 (W10/N14) 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 950,000 spectra, 760,000 compounds, 880,000 chemical structures, and over 3 million names.
  • NIST 14 MS/MS Library:
                        #spectra  #compounds   #ions
    MS/MS (small molecules)
    - Ion Trap           48,238    7,254      39,148
    - collision cell    144,881    6,793      12,133
      - QTOF             42,588    2,783       4,379
      - QQQ              33,325    2,333       3,236
      - HCD              68,968    3,133       6,193
    MS/MS (commercial peptides)
    - Ion Trap            2,978      917       2,978
    - collision cell     38,187      899       2,702
    Total MS/MS
    - Ion Trap           51,216    8,171      42,126
    - collision cell    183,068    7,692      14,835
    - Total             234,284    9,344      45,298
  • NIST 14 GC Retention Index Library: 385,872 index values for 82,337 compounds (50,461 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

Coverage

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.

Applications

  • 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.

Compatibility and 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:

System requirements: Windows XP(SP3)/Vista/7.0/8.0/8.1, 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 Wiley upgrade (#WILEYW10U) requires proof of purchase of the Wiley Registry 9th Edition. Upgrades from earlier Wiley editions (e.g. 7th and 8th) are not available due to the massive increase in number of spectra in 10th. The Wiley+NIST upgrade (#WILEY10N14U) requires proof of purchase of the previous version of the Wiley Registry/NIST or prior purchase of both the Wiley Registry 9th and any previous version of the NIST/EPA/NIH Mass Spectral Library (Wiley 9th and any previous version of NIST).

Ordering

UOM=EA
Part No. Description Quantity
In Stock
Price Quantity
to order
WILEY10 Wiley Registry 10th 0[*L]Standard lead-time for out-of-stock items is approximately two weeks depending on the item. $8050.00
WILEY10U Wiley Registry 10 Upgrade 0[*L]Standard lead-time for out-of-stock items is approximately two weeks depending on the item. $5500.00
WILEY10N14 Wiley 10 NIST 14 combined library 0[*L]Standard lead-time for out-of-stock items is approximately two weeks depending on the item. $10495.00
WILEY10N14U Wiley 10 NIST 14 Upgrade combined library 0[*L]Standard lead-time for out-of-stock items is approximately two weeks depending on the item. $7075.00

NIST 14 shipping notice: Orders for the combined Wiley 10 + NIST 14 library are planned to ship around 15 Nov 2014, but you may place your order today.

Ordering Notes:

ISBN Cross Reference:

  • 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)
  • Old SIS part numbers: WILEY10N12,WILEY10N12U,WILEYW9AP,WILEYW9UP,WILEYW9N11UP,WILEYW9N11, WILEYW8AP,WILEYW8UP,WILEYW8N8AP,WILEYW8N8UP,WILEYW9N8UP,WILEYW9N8AP
Narrow within by keywords:
  • Wiley Flavors/Fragrances (FFNSC)Wiley Flavors/Fragrances (FFNSC)
    Wiley Library FFNSC 2.0 - Flavors and Fragrances of Natural and Synthetic Compounds - Mass Spectral Database (Nov 2011) by Prof Luigi Mondello A Powerful Tool for Advanced Component Identification in Complex Mixtures 2nd Edition Expanded by 64% Essential oils are mixtures consisting of monoterpene and sesquiterpene hydrocarbons, their oxygenated derivatives, and aliphatic oxygenated compounds. The difficulties that arise in the GC-MS peak identification of these complex samples is due to the fac
  • Wiley Designer DrugsWiley Designer Drugs
    Wiley Library Mass Spectra of Designer Drugs 2014 May 2014, by Peter Rösner Compounds classified as "Designer Drugs" have been synthesized for several decades. This is not a precise scientific term and should only be applied to those drugs that are synthesized from common chemicals and skillfully marketed under attractive, often exotic names. Because of many designer drugs are novel or designed to evade detection, they can be overlooked or difficult to detect or characterize. The last decad
  • Wiley Drugs/Poisons/Pesticides/Pollutants & MetabolitesWiley Drugs/Poisons/Pesticides/Pollutants & Metabolites
    Wiley Library of Drugs, Poisons, Pesticides, Pollutants and Their Metabolites There are two versions of versions of this library: EI (GC/MS) spectral library (2011) LC-MSn spectral library (2014) EI (GC/MS) Mass Spectral and GC Data of Drugs, Poisons, Pesticides, Pollutants and Their Metabolites 2011 by Hans H. Maurer, Karl Pfleger, Armin A. Weber The world's most comprehensive reference for clinical and forensic toxicologists is keeping pace with recent developments in clinical and forensic tox
  • Wiley FAMEs Fatty Acid Methyl Esters: Mass Spectral DatabaseWiley FAMEs Fatty Acid Methyl Esters: Mass Spectral Database
    Wiley FAMEs Fatty Acid Methyl Esters: Mass Spectral Database Fatty acids are important compounds in food analysis since they are sample-specific. They can be used as markers or their profile can be used as a fingerprint (e.g., bacteria fatty acids) or to reveal fraud (e.g., seed oil added to olive oil). In GC, fatty acids are analyzed after derivatization to methyl esters (FAMEs). FAME is a library of 240 spectra and structures of fatty acid methyl esters, including their Linear Retention Index
  • Wiley Physiologically Active Substances (drugs, steroid hormones, and endocrine disruptors)Wiley Physiologically Active Substances (drugs, steroid hormones, and endocrine disruptors)
    Wiley Library Mass Spectra of Physiologically Active Substances: Including drugs, steroid hormones,and endocrine disruptors 2011 May 2011, by Maria Kristina Parr, Georg Opfermann, Wilhelm Schänzer, Hugh L. J. Makin 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. On
  • Wiley Pesticides (Rolf Kühnle)Wiley Pesticides (Rolf Kühnle)
    Wiley Libraries: Pesticides Mass Spectra of Pesticides 2009 by Rolf Kühnle, June 2009 A pesticide is any substance or mixture of substances intended for preventing, destroying, repelling, or mitigating any pest. Because most pesticides are designed to be toxic to their target pest and because any substance can be harmful if used improperly, pesticide use is strictly controlled. Environmental monitoring and reliable identification of pesticides in small amounts requires sophisticated analyti
  • Wiley Androgens/Estrogens/SteroidsWiley Androgens/Estrogens/Steroids
    Wiley Library Mass Spectra of Androgens, Estrogens, and other Steroids 2008 by Hugh L. J. Makin Steroids are of considerable therapeutic importance but are increasingly being abused for performance enhancement. This newly expended collection contains 3722 mass spectra and chemical structurs of androgens and estrogens and their trimethylsilyl-, O-methoxyoxime- and acetal derivatives. Most spectra have been obtained on the same mass spectrometer under identical conditions. The data records include
  • Wiley Organic CompoundsWiley Organic Compounds
    Wiley Library Mass Spectra of Organic Compounds (SpecData) - 2004 by Alexander Yarkov The collection contains 37,055 mass spectra of organic compounds. The data resulted from quality control in combinatorial synthesis and cover a wide range of structure classes. The compounds are applied for screening purposes in drug discovery. Each record contains: Spectrum Chemical structure Chemical name Molecular formula Molecular weight (Nominal mass) Base peak Reference Measurement condition Mass Spectra
  • Wiley Geochemicals/Petrochemicals/BiomarkersWiley Geochemicals/Petrochemicals/Biomarkers
    Wiley Library Mass Spectra of Geochemicals, Petrochemicals and Biomarkers (SpecData) - 2003 by J. W. De Leeuw This high-quality database for the organic, geo-, and/or petrochemist features: 1,100 mass spectra of well-defined compounds Information including mass spectra, chemical structure, chemical name, molecular formula, molecular weight (nominal mass), base peak, reference, and measurement condition Chemical structures elucidated, if necessary, by a variety of techniques including NMR spectro
  • Wiley Tandem MSMS (MSforID)Wiley Tandem MSMS (MSforID)
    Wiley Registry of Tandem Mass Spectral Data, MSforID High Resolution LC-MS/MS Library - July 2011 The Wiley Registry® of Tandem Mass Spectral Data: MS for ID contains 10,000 positive and negative mode spectra of over 1200 compounds of interest for forensics, toxicology, and pathology. Areas covered include: Illicit drugs Pharmaceutical compounds Pesticides Other small bioorganic molecules Each compound has been carefully measured by the Oberacher team at Institute of Legal Medicine, Innsbruc
  • Online Wiley Database SearchOnline Wiley Database Search
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