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Wiley Spectral Libraries

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Wiley GC-MS Spectral Libraries



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
– More than 1 million searchable chemical structures
– Over 840,000 unique compounds
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Wiley NIST/EPA/NIH Mass Spectral Library, 2020

Wiley, NIST, September 2020
ISBN 978-1-11975-029-1

The NIST/EPA/NIH Mass Spectral Library 2020, the successor to the NIST 2017, is a fully evaluated collection of electron ionization (EI) and MS/MS mass spectra, with chemical and GC data, plus search software to identify your own unknown spectra. NIST 20 contains over a million mass spectra including 350,000 EI spectra for 306,000 compounds and 1,320,000 tandem MS/MS spectra.
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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.
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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).
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FAMEs Library

FAMES: Fatty Acid Methyl Ester Mass Spectral Library

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

Improve your food safety and security analysis with reliable compound identification
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.
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wiley mass spectra of organic compounds

Mass Spectra of Organic Compounds (SpecData)

Alexander Yarkov, October 2004
ISBN 978-0-47166-773-5
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Mass Spectra of Volatiles in Food, 2nd Edition

Central Institute of Nutrition and Food Research, December 2003
ISBN 978-0-471-64825-3
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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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Wiley Mass Spectra of Designer Drugs 2022

Mass Spectra of Designer Drugs 2022

Peter Rösner, 2022
ISBN 978-3-527-35078-0

Mass Spectra of Designer Drugs is the most comprehensive MS collection of designer drugs, pharmaceuticals, chemical warfare agents and related substances. The database includes 32,855 mass spectra of 25,343 unique chemical compounds with detailed information and chemical structures for each entry. It includes data taken from both legal and underground literature, providing the most comprehensive picture of these compounds
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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.
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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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Wiley LC-MS Spectral Libraries



LC-MSn Library of Drugs, Poisons and Their Metabolites, 2nd Edition

Scripps Center for Metabolomics,
Hans H. Maurer, Dirk K. Wissenbach, Armin A. Weber

Optimize your metabolite-based LC-MSn screening and minimize false negative results
The Maurer/Wissenbach/Weber LC-MSn Library of Drugs, Poisons, and Their Metabolites, Second Edition provides a proven metabolite-based LCMSn screening method and MS2 and MS3 spectra of over 2,270 parent compounds and over 3,600 of their metabolites, making it one of the only LC-MSn screening libraries that focuses on metabolite spectra.

The second edition was developed for forensic and clinical research and routine labs to quickly and accurately confirm and identify drugs, poisons, and/or their metabolites. Detection of metabolites increases the sensitivity, detection window and selectivity, allows confirmation of the body passage, and minimizes the risk of false negative LC-MS results possibly caused by ion suppression of the target analyte. Even the risk of false positive results can be reduced considering the metabolite patterns.

LC-MSn Library of Drugs, Poisons, and Their Metabolites, Second Edition includes instrument specific training inserts covering details on:
– Sample preparation methods
– Applied chromatographic conditions
– Applied MS settings
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Wiley Registry of Tandem Mass Spectral Data, MS for ID

Herbert Oberacher, March 2012
ISBN 978-1-118-03744-7

High Mass-Accuracy LC-MS/MS Library
The Wiley Registry of Tandem Mass Spectral Data: MS for ID consists of 12,048 positive and negative mode spectra of over 1,000 compounds of interestfor forensics, toxicology, and pathology. Covering areas such as illicit drugs, pharmaceutical compounds, pesticides, and other small bioorganic molecules, this database is a reliable tool for the identification of small molecules with specificity usually about 95% and sensitivity exceeding 92%. Each compound was carefully measured by the Oberacher team at the Institute of Legal Medicine, Innsbruck Medical University. A series of controlled conditions ensured accurate, reliable, and reproducible search results in a variety of settings. The library demonstrates high transferability to a variety of tandem mass spectrometric instruments. The Wiley Registry of Tandem Mass Spectral Data: MS for ID comes bundled with one of the most accurate search algorithms developed for LC-MS/MS providing fast, reproducible, and stable search results.
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LC-HR-MS/MS LIbrary of Drugs, Poisons, And Their Metabolites

LC-HR-MS/MS Library of Drugs, Poisons and Their Metabolites

Scripps Center for Metabolomics,
Hans H.Maurer, Markus R. Meyer, Andreas G. Helfer, Armin A. Weber
ISBN 978-3-527-34338-6

Developed by toxicologist Hans H. Maurer and his team, the Maurer/Meyer/Helfer/Weber LC-HR-MS/MS Library of Drugs, Poisons, and Their Metabolites consists of 5,006 spectra, over 2,000 parent drug or poisons, and over 3,000 of their metabolites or artifacts in over 95 compound classification groups. This metabolite-based library helps minimize the risk of false negative LC-MS results.

LC-high-resolution tandem mass spectrometry (LC-HR-MS/MS) provides various advantages for screening approaches, such as higher versatility, sensitivity, and specificity. This library is the basis for metabolite-based screening procedures described for various drug classes. Data fields within the library include compound name, empirical formula, exact molecular mass, exact precursor mass, polarity, retention time, CAS number, and also category.
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