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The Wiley spectral libraries are offering millions of spectra for confident compound identification across various techniques, including GCMS.


Wiley 12th Edition

Wiley Registry of Mass Spectral Data, 12th Edition

Wiley, March 2020
ISBN 978-1-119-17102-7
The field-tested Wiley Registry® of Mass Spectral Data, 12th Edition is the largest mass spectral library commercially available, providing over double the compound coverage of our competitors. Applications include untargeted GC-MS screening and accurate mass workflows with MS-TOF instruments.

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Wiley Registry 12th Edition/ NIST 2020 Mass Spectral Library

Wiley, August 2020
ISBN 978-1-119-75033-8

The broadest combined library available with over 2 million EI and LC-MS mass spectra.
The combined Wiley Registry 12th Edition/NIST 2020 Mass Spectral Library is the most comprehensive mass spectral library available, making it an essential tool for general unknown compound identification. Included in the combination package are:
– Over 1 million EI mass spectra
– Over 1 million searchable chemical structures
– Over 840,000 unique compounds


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Mass Spectra of Flavors and Fragrances of Natural and Synthetic Compounds, 3rd Edition

Luigi Mondello, October 2015
ISBN 978-1-119-06984-3
This innovative MS library for natural and synthetic products (essential oils, perfumes, etc.) makes the identification of unknown compounds in complex mixtures easier, faster, and more reliable. The use of chromatographic information, such as Linear Retention Index (LRI) data, can be used to filter MS results, enabling the more reliable peak assignment of components in complex mixtures. This software contains >3,400 mass spectra, LRI retention data, calculated kovats RI, and searchable chemical structures of compounds of interest for the flavors and fragrances industry.

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Mass Spectra of Pesticides with Retention Indices, 2nd Edition

Luigi Mondello, July 2016
ISBN 978-1-119-28404-8
This database contains 1,300 pesticide molecules classified in 20 different classes. This edition features 342 new pesticides compounds, 1,300 LRI values on a SLB-5ms column, and 147 LRI values on a EQUITY-1 column. Mass spectra, relative to standard and well-known simple matrix components, were obtained and recorded through GC-qMS separation/identification.

LIPIDS Mass Spectral Database

Luigi Mondello,
July 2016
ISBN 978-1-119-28938-8

Extensively validated to ensure positive lipid identification

The Lipids Mass Spectral Database contains 430 GC mass spectra registered from a pure standard and categorized into 11 classes of lipids. The database provides significant support for peak assignment in complex mixtures, making it a valuable tool in many research areas such as food analysis and clinical and medical applications. Over 1,400 Linear Retention Index (LRI) values for the 430 lipid-like molecules, experimentally calculated for each standard under repeatable chromatographic conditions and using three different stationary phases, namely SLB-5ms, Equity-1, and Supelcowax-10 (Supelco). LRI were also calculated using different reference mixtures, namely alkanes, fatty acid methyl esters (FAMEs), and fatty acid ethyl esters (FAEEs). Additional component information such as CAS number, common name, systematic name, nominal mass (as Mol Wt.), compound formula, chemical class, and suppliers of the standards are also included.

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FAMES: Fatty Acid Methyl Ester Mass Spectral Library

Luigi Mondello,
July 2016
ISBN 978-1-118-14394-0

The FAMEs Fatty Acid Methyl Esters: Mass Spectral Database contains over 240 spectra and structures of fatty acid methyl esters, including their Linear Retention Index and calculated Kovats Retention Index registered using an alkane mixture on an apolar column and using also a FAMEs and FAEEs (fatty acid ethyl esters) mixture on a polar column. The addition of the retention index data enables more reliable compound matching and identification of unknowns. While other methods such as LC-MS/MS can be used, when using such a highly selective method, technicians can only detect what they are looking for, while when performing broader TIC screening using GC/MS, no information is lost. Applications include building FAMEs profiles of target bacteria (e.g. pseudomonas aeruginosa) contain:

  • The mass spectrum, searchable structure, chemical information, and LRI retention data.
  • Records indexed by name, molecular weight, and retention time
  • Highly controlled: Measured on a single instrument in controlled conditions
  • Quality samples sourced from leading suppliers and manufacturers

Mass Spectra of Volatiles in Food, 2nd Edition

Central Institute of Nutrition and Food Research, December 2003
ISBN 978-0-471-64825-3

Mass Spectra of Pesticides 2009

Rolf Kühnle,
January 2009
ISBN 978-3-527-32488-0
This new 2009 collection includes 1238 high quality mass spectra of pesticides such as insecticides, acaroids, nematicides, fungicides, rodenticides, mollucicides and repellents. The mass spectra are unreduced. Chemical structure, CAS RN, synonym and systematic name, molecular weight, molecular formula and experimental conditions complete the data record. Available Database Formats: Agilent Chemstation; NIST MSSEARCH; Finnigan GCQ, SSQ, TSQ, ICIS, INCOS,Iontrap, ITS40, Magnum; INCOS; PE Turbomass; Shimadzu QP-5000; Thermo Galactic SpectralID; Varian Saturn;VG Labbase, Masslab; Waters Masslynx; Xcalibur.

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Mass Spectral and GC Data of Drugs, Poisons, Pesticides, Pollutants, and Their Metabolites, 5th Edition

Hans H. Maurer, Karl Pfleger, Armin A. Weber, December 2016
ISBN: 978-3-527-34327-0
This innovative reference library for clinical and forensic toxicologists has once more been extensively updated. The 5th Edition of Mass Spectral Library of Drugs, Poisons, Pesticides, Pollutants and their Metabolites sees the addition of 1,780 data sets, bringing the total to 10,430 mass spectra and GC retention indices. Of the 175 categories included, This library showcases both past and present psychoactive substances, along with almost all relevant therapeutic drugs and 7,800 of their metabolites. This library comes as a set bundled with two hardcover volumes and CD software compatible with most instrumentation manufacturers.

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Mass Spectra of Designer Drugs 2018

Peter Rösner, February 2017
ISBN 978-3-527-34527-4
Mass Spectra of Designer Drugs is the largest collection of chemical signatures of NPS and drugs of abuse in the world. This impressive mass spectral library was developed to support forensics and toxicology labs to combat this global health epidemic.
The 2018 edition features the addition of over 1,300 new mass spectra and over 700 new, unique compounds in over 30 different classification groups such as, 415 fentanyles, 1,042 synthetic cannabinoids, and 344 opiates.
With an average quality index per spectrum of 949.4 and 17,114 kovats retention indices this spectral library provides comprehensive data on the most up-to-date list of novel psychoactive substances.

Mass Spectra of Geochemicals, Petrochemicals and Biomarkers (SpecData)

Wolfgang Robien, February 2014
ISBN 978-3-527-33858-0
Optimize oil exploration and positively identify compounds with reliable biomarkers
Mass Spectra of Geochemicals, Petrochemicals and Biomarkers (SpecData) is a high-quality database for organic, geo, and/or petrochemist featuring 1,093 mass spectra of well-defined compounds. Chemical structures elucidated, if necessary, by a variety of techniques including NMR spectroscopy and single-crystal x-ray structure analysis. The spectra were collected during an extensive project on the occurrence of resistant biomacromolecules and lipids in sedimentary organic matter and mechanisms of fossil fuel generation, as well as the chemistry of organic sulphur in the geosphere. The spectra have been measured by J. W. de Leeuw’s group in the Department of Marine Biogeochemistry at the Netherlands Institute of Sea Research (NIOZ). The substances have been carefully isolated and purified. Substance classes include saturated and unsaturated aromatic hydrocarbons, aromatic and non-aromatic sulphur and oxygen compounds, terpenes, and steroids and their degradation products.

Mass Spectra of Physiologically Active Substances: Including Drugs, Steroid Hormones, and Endocrine Disruptors 2011

Maria Kristina Parr, Georg Opfermann, Wilhelm Schanzer,
Hugh L. J. Makin, March 2011
ISBN: 978-3-527-32727-0

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