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 '11 (recommended base library)||2011-06||243893||95409||346757|
|NIST GC '11 (included with NIST MS)||2011-06||346757|
|NIST MSMS '12 (included with NIST MS)||2012-07||95409|
|Wiley 10th+NIST14 combined||2014-04||918000||95409||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 Organic Compounds||2004||37055|
|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|Mass Spectra of Pharmaceuticals and Agrochemicals 2006, by Rolf Kühnle, ISBN: 978-3-527-31615-1, has been superseded by Mass Spectra of Pesticides.|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 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.
|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.|
Figure: Number of spectra
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.
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.
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
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 (#WILEY10N12U) requires proof of purchase of any earlier version of the Wiley Registry/NIST or prior purchase of both the Wiley Registry and the NIST/EPA/NIH Mass Spectral Library (any previous versions of Wiley and NIST).
|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.||$10200.00|
|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.||$8600.00|
|WILEY10N12||Wiley 10 NIST 12 combined library||0[*L]Standard lead-time for out-of-stock items is approximately two weeks depending on the item.||$10200.00|
|WILEY10N12U||Wiley 10 NIST 12 Upgrade combined library||0[*L]Standard lead-time for out-of-stock items is approximately two weeks depending on the item.||$8600.00|
|[*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: The combined Wiley 10 + NIST 14 library is planned to ship around 15 Nov 2014. If you order the older combined Wiley 10 + NIST 12, we will ship you the older version today and later ship you the new combined Wiley 10 + NIST 14 version upon its release (two separate shipments).
ISBN Cross Reference: