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GC-MS

Wiley Registry 11th Edition/NIST 2017 Mass Spectral Library
Wiley/NIST, August 2017
ISBN 978-1-119-41223-6
The Wiley Registry 11th Edition/NIST 2017 provides an essential tool for general unknown identification in analytes ranging from aerosols and VOCs to complex biologicals and organics. Consistently evolving to increase coverage, this library is the most important tool available to the modern laboratory, increasing instrument efficiency and boosting staff productivity.

 

Wiley Registry of Mass Spectral Data, 11th Edition
Wiley, March 2016
ISBN 978-1-119-17101-0
The Wiley Registry 11th Edition is the most comprehensive mass spectral library on the market. Applications include untargeted GCMS screening and accurate mass workflows with MS-TOF spectra. Included in the 11th edition are over 775,500 mass spectra, over 741,000 searchable chemical structures, and over 599,700 unique compounds.

 

NIST/EPA/NIH MS/MS Mass Spectral Library 2017
NIST/Wiley, August 2017
ISBN 978-1-119-37673-6

 

 

 

 

NIST/EPA/NIH Mass Spectral Library 2017
NIST/Wiley, July 2017
ISBN 978-1-119-37674-3

 

 

 

 

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.

 

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

 

 

 

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

 

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.

 

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 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

 

 


 

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.

 

Wiley Registry of Tandem Mass Spectral Data, MS for ID
Herbert Oberacher, March 2012
ISBN 978-1-118-03744-7

 

 

 

 


 

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, ATR-IR, FT-IR

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