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Wiley Spectral Libraries


GC-MS



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

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. Applications include building FAMEs profiles of target bacteria (e.g. pseudomonas aeruginosa) contain:
– Each record contains 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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LC-MS



METLIN Mass Spectral Database

Scripps Center for Metabolomics,
Gary Siuzdak , H. P. Benton
ISBN 978-1-119-37705-4
METLIN is a feature-rich, comprehensive metabolite and tandem mass spectrometry database designed for untargeted metabolomic analysis.
The database is an essential resource in pharmaceutical, preventive healthcare, and agricultural research, providing compound information for most of the 958,000 chemical structures. Data fields include name, structure, elemental formula, mass, CAS number, systematic name, KEGG ID, HMDB ID, PubChem ID, and commercial availability. Data were generated using multiple instruments, including Agilent, Bruker and Waters QTOF mass spectrometers. Wiley’s version of METLIN Mass Spectral Database comes bundled with the 2017 edition of the NIST MS/MS library featuring 652,475 spectra for 15,243 compounds and 123,881 ions.

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 resultse

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

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%.¹ 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. ¹ Oral Presentation, ASMS 2011. On the Development of a Robust and Transferable Tandem Mass Spectral Library for the Identification of Small Bioorganic Molecules. Birthe Schubert and Herbert Oberacher. Institute of Legal Medicine, Innsbruck Medical University, Innsbruck, Austria.

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Natural



AntiBase: The Natural Compound Identifier

Hartmut Laatsch, April 2017
ISBN 978-3-527-34359-1
AntiBase is a comprehensive compilation of natural products featuring properties of more than 43,700 compounds. In addition to providing researchers the convenience of checking if a compound with antimicrobial effects has already been studied, AntiBase also provide insights into biological activity correlated to structural information as well. Antimicrobial activity is a key feature in translational and precision medicine making AntiBase an indispensable tool for emerging genomic and metabolomic research.


Raman



Sigma-Aldrich Library of Raman Spectra

ISBN 978-1-119-37678-1
Raman scattering is used in biomedical research, pharmacology, metabolomics, and more, giving researchers the ability to investigate the chemical composition and fingerprint of a vast range of both liquid and solid materials. Raman Spectroscopy is a non-invasive, non-destructive technique that offers many advantages, including handling a wide range of sample types with minimal sample processing, ability to couple to optical fibers and combine with microscopy for spatial resolution, and providing quantitative biomolecular information.

Sigma-Aldrich Library of ATR-IR Spectra

ISBN 978-1-119-37680-4
Attenuated total reflection (ATR) sampling technique when coupled with IR has revolutionized solid and liquid testing by providing faster sampling rates, improved sample-tosample reproducibility, and minimized user to user spectral variation allowing for more precise material verification and identification. ATR-IR spectroscopy is optimal for testing of solids like laminates, paints, plastics, and rubbers, as well as viscous liquids and biological materials. With strong advantages such as minimal sample preparation and analysis of samples in their native state, ATR-IR can be a valued technique in obtaining chemical images of pharmaceutical tablets for pharmacological research, analysis of automotive paint in forensics, determination of trans fat content in manufactured food products, and more.

Sigma-Aldrich Library of FT-IR Spectra

ISBN 978-1-119-37678-8
The data collection speed of FTIR analysis makes it the method of choice for identification of unknown materials and confirmation of production materials, while the sensitivity and spectral quality empowers many advanced research applications. Benefits of this sampling technique are evident in the reproducibility of data, and ease of maintenance and use. FTIR offers both qualitative and quantitative analysis of a wide range of organic and inorganic samples. Applications can include monitoring air quality to address environmental concern, identify seized drugs in forensics, molecular degradation assessment of polymers and plastics and more.


NMR



13C NMR of Organic Compounds 2014, 2nd Edition

Wolfgang Robien, February 2014
ISBN 978-3-527-33858-0

1H NMR of Organic Compounds 2014

Alexander Yarkov, October 2014
ISBN 978-3-527-33856-6