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

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

and search software:

Search for Compound Existence in Databases

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.

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

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.

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.

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:

• 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, 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

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
[*L] Standard lead-time for out-of-stock items is approximately two weeks depending on the item.
Ordering information. International (non-US) prices available through your local dealer.

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:

• NIST 14: The NIST 14 mass spectral library, which is a smaller but strongly validated mass spectral library, can be purchased separately (as a separate database) or combined with Wiley in a single database (as above). The combined Wiley+NIST includes a copy of NIST as a separate database as well.

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