Expand ACD/Labs’ MS Screening & Identification Capabilities with Wiley Mass Spectrometry Libraries
Through direct partnership with Wiley, ACD/Labs is pleased to offer multiple mass spectral databases for purchase in our native format (*.cfd). These databases include hundreds of thousands of MS spectra covering a wide range of chemical types–pharmaceuticals, peptides, industrial compounds, environmental pollutants, and more–that can be combined with ACD/MS Workbook Suite to perform various screening, identification, and deformulation activities.
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Wiley Registry of Mass Spectral Data, 11th Edition
The Wiley Registry of Mass Spectral Data, 11th Edition, representing the most comprehensive mass spectral library commercially available, is now accessible in ACD/Labs format. Utilize The Wiley Registry to perform untargeted screening and/or deformulation of GC/EI/MS data via ACD/MS Workbook Suite, based on the 775,500+ mass spectra and 741,000+ searchable chemical structures contained in the 11th Edition database.
The inclusion of 56,500 additional spectra in The Wiley Registry, 11th Edition (compared to the 10th edition) ensures unparalleled searching capabilities for the reliable identification of "known unknowns" by GC/EI/MS. Quickly detect "known unknowns", and further apply ACD/MS Workbook Suite to characterize true unknowns via fragmentation prediction and screening of calculated fragments against experimental MS spectra.
In addition to ACD/Labs format (*.cfd), The Wiley Registry 11th Edition can instead be purchased in multiple native vendor formats: Agilent ChemStation/MassHunter, NIST MS Search, PerkinElmer TurboMass, Shimadzu GCMSsolution, Thermo Xcalibur, and Waters MassLynx.
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NIST/EPA/NIH Mass Spectral Library 2017
The NIST/EPA/NIH Mass Spectral Library 2017 represents one of the most trusted and versatile mass spectral data collections commercially available. The 2017 edition of the Electron Ionization (EI) mass spectral library is now available in ACD/Labs format(*.cfd). This library contains:
- 306,622 EI spectra for over 262,150 compounds
Combine the NIST/EPA/NIH Mass Spectral Library 2017 with ACD/MS Workbook Suite to rapidly screen GC/EI/MS spectra from samples containing a wide range of chemical types, including human and plant metabolites, drugs, peptides, and other various important industrial and environmental compounds.
Most spectral records also contain the corresponding chemical name, formula, chemical structure, molecular weight, CAS number, contributor name, list of peaks, synonyms as useful ancillary information.
As a separate item from the *.cfd Electron Ionization (EI) mass spectral library, the entire three catalogs of the NIST/EPA/NIH Mass Spectral Library 2017, can be purchased together, in multiple native vendor formats (excluding ACD/Labs *.cfd). That trio includes the Electron Ionization (EI) mass spectral library, an MS/MS library, and a GC Retention Index library. Collectively, these libraries contain:
- 306,622 EI spectra for over 262,150 compounds
- 652,475 MS/MS spectra for over 15,243 compounds
- 404,045 retention index values for over 99,400 compounds
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Wiley Registry 11th Edition/NIST 2017 Mass Spectral Library
Now available in ACD/Labs format, the combined Wiley Registry 11th Edition and NIST 2017 Mass Spectral Library (Electron Ionization spectra only, not MS/MS or retention index catalogs) represent the broadest mass spectral collection obtainable with over 1.6 million EI spectra. Specifically, this latest release contains more than 1 million EI mass spectra, 973,000 searchable chemical structures, and over 740,000 unique compounds.
Combined with the data processing and interpretation features of ACD/MS Workbook Suite, the replicate spectra and 3 million plus chemical names/synonyms in the Wiley Registry 11th Edition / NIST 2017 Mass Spectral Library offer accelerated compound identification using classical EI, exact mass, and spectral searching, as well as other characterization methods.
In addition to ACD/Labs format (*.cfd), the Wiley Registry 11th Edition / NIST 2017 Mass Spectral Library can instead be purchased in various native vendor formats: Agilent ChemStation/MassHunter, NIST MS Search, PerkinElmer TurboMass, Shimadzu GCMSsolution, Thermo Xcalibur, and Waters MassLynx.
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Mass Spectra of Designer Drugs 2018
The Mass Spectra of Designer Drugs is the largest novel psychoactive substance (NPS) and drugs of abuse mass spectral collection in the world. It was developed to support forensics and toxicology laboratories, with the 2018 edition featuring the addition of over 1,300 new mass spectra and over 700 new compounds from over 30 distinct classification groups.
The Mass Spectra of Designer Drugs 2018 covers the known range of NPSs through December 31, 2017, including:
- 26,459 mass spectra & chemical structures
- 20,381 unique compounds
- 344 opiates
- 415 fentanyls
- 930 cannibimimetics
- 112 cannabinoids
- 17,114 measured Kovats indices
- 949.4 Average Quality Index / Spectrum (QI)
The Mass Spectra of Designer Drugs 2018 can be created in ACD/Labs format (*.cfd) by contacting us directly to inquire about arrangements, or can be purchased in multiple native vendor formats: Agilent ChemStation/MassHunter, NIST MS Search, Shimadzu GCMSsolution, Thermo Xcalibur, and others.
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Mass Spectral Library of Drugs, Poisons, Pesticides, Pollutants, and their Metabolites, 5th Edition
The Maurer/Pfleger/Weber Mass Spectral Library of Drugs, Poisons, Pesticides, Pollutants, and their Metabolites contains 10,430 mas spectra and GC retention indices for compounds from 175 categories, including almost all relevant therapeutic drugs plus older and new psychoactive substances, as well as 7,800 of their metabolites. Compared to the 4th edition, this represents an addition of 1,780 datasets.
Combine this library with ACD/MS Workbook Suite to enhance systematic toxicological analysis (STA), wherein additional confidence in clinical or forensic compound detection is provided by the means to confirm identification through detection of a target analyte’s metabolites as well.
The Mass Spectral Library of Drugs, Poisons, Pesticides, Pollutants, and their Metabolites can be created in ACD/Labs format (*.cfd) by contacting us directly to inquire about arrangements, or can be purchased in multiple native vendor formats: Agilent ChemStation/MassHunter, NIST MS Search, Shimadzu GCMSsolution, Thermo Xcalibur, and others.
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Mass Spectra of Pesticides with Retention Indices, 2nd Edition
The Mass Spectra of Pesticides with Retention Indices, 2nd Edition contains GC/MS spectra for 1,300 pesticide molecules from 20 different classes. Relative to the 1st edition this represents additions of 342 new pesticide compounds, 1,300 linear retention index (LRI) values on a SLB-5ms column, and 147 LRI values on an EQUITY-1 column. The number of compounds in each class found in the library are listed below:
- 12 adjuvants
- 93 acaricides
- 34 alkanes
- 63 artifacts/degradation products
- 1 avicide
- 29 bactericides
- 187 fungicides
- 248 herbicides
- 236 insecticides
- 7 molluscicides
- 11 nematicides
- 112 pesticides
- 48 pesticide intermediaries
- 80 pesticide metabolites
- 56 pheromones
- 37 plant growth regulators
- 2 preservatives
- 17 repellents
- 10 rodenticides
- 17 solvents
Each database entry also includes compound CAS number, common name, systematic name, nominal mass (as molecular weight), compound formula, chemical class, plus LRI values. Collectively, combining the information contained in this library with ACD/MS Workbook Suite can accelerate GC/MS component identification of complex mixture samples in agriscience and pesticide laboratories.
The Mass Spectra of Pesticides with Retention Indices, 2nd Edition can be created in ACD/Labs format (*.cfd) by contacting us directly to inquire about arrangements, or can be purchased in multiple native vendor formats: Agilent ChemStation/MassHunter, NIST MS Search, Shimadzu GCMSsolution, Thermo Xcalibur, and others.
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FAMEs Fatty Acid Methyl Esters: Mass Spectral Library
In food analysis, fatty acids represent important sample-specific biomarkers that may be used as molecular fingerprints or can reveal fraudulently labelled goods. GC/MS analysis of fatty acids is performed after their derivatization to fatty acid methyl esters (FAMEs). The FAMEs Mass Spectral Database is a library of 240 FAME spectra and structures, including their Linear Retention Index (LRI) and calculated Kovats Retention Index values. Particularly, the inclusion of retention index data enables more reliable compound matching and unknown identification.
Additionally, each database record contains a mass spectrum, searchable structure, chemical information, and LRI value, plus records are indexed by name, molecular weight, and retention time. Quality FAME samples were sourced from leading manufacturers and suppliers, and data was collected using a single GC/MS instrument under controlled conditions.
The FAMEs Mass Spectral Database can be created in ACD/Labs format (*.cfd) by contacting us directly to inquire about arrangements, or can be purchased in multiple native vendor formats: Agilent ChemStation/MassHunter, NIST MS Search, Shimadzu GCMSsolution, Thermo Xcalibur, and others.
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Wiley Registry of Tandem Mass Spectral Data: MS for ID
The Wiley Registry of Tandem Mass Spectral Data: MS for ID contains 10,000 positive and negative mode LC/MS/MS spectra for over 1,200 compounds of interest in forensics, pathology, and toxicology. Specifically, these chemicals include illicit drugs, pharmaceuticals, pesticides, as well as other small bioorganic molecules.
As each compound was carefully measured in a set of controlled conditions by a team at the Innsbruck Medical University, the Wiley Registry of Tandem Mass Spectral Data in combination with ACD/MS Workbook Suite represents a reliable tool for small molecule identification; datafile specificity and sensitivity typically exceed 95% and 92%, respectively. Additionally, the library exhibits good transferability to a variety of tandem LC/MS/MS instruments, and can be readily applied in forensic, metabolomic, pharmaceutical, toxicology, and environmental analyses.
The Wiley Registry of Tandem Mass Spectral Data: MS for ID can be created in ACD/Labs format (*.cfd) by contacting us directly to inquire about arrangements, or can be purchased in multiple native vendor formats: Agilent ChemStation/MassHunter, NIST MS Search, Shimadzu GCMSsolution, Thermo Xcalibur, and others.
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Mass Spectra of Flavors and Fragrances of Natural and Synthetic Compounds, 3rd Edition
GC/MS component identification of essential oils, key ingredients in complex flavor and fragrance mixtures, is complicated by the fact that their terpene-based constituents may possess identical mass spectra. The 3rd edition of the Mass Spectra of Flavors and Fragrances of Natural and Synthetic Compounds enables easy, fast, and accurate identification of these compounds in complex mixtures, by providing linear retention index (LRI) data to differentiate potentially indistinguishable mass spectra.
The library contains over 3,000 mass spectra, LRI values, calculated Kovats RI data, searchable chemical structures, CAS numbers & names, common names, molecular weights, compound formulas, and chemical classes for compounds of interest in the flavor and fragrance industry. All compounds were examined under rigorous GC/MS measurement conditions at the University of Messina.
The Mass Spectra of Flavors and Fragrances of Natural and Synthetic Compounds, 3rd Edition can be created in ACD/Labs format (*.cfd) by contacting us directly to inquire about arrangements, or can be purchased in multiple native vendor formats: Agilent ChemStation/MassHunter, NIST MS Search, Shimadzu GCMSsolution, Thermo Xcalibur, and others.
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Mass Spectra of Physiologically Active Substances: Including Drugs, Steroid Hormones, and Endocrine Disruptors 2011
Identification of steroids in various bodily fluids represents an analytical challenge based on the minute amounts typically present. GC/MS is a key analytical technique in steroid measurement, wherein accurate reference data is essential.
The 2011 edition of the Mass Spectra of Physiologically Active Substances: Including Drugs, Steroid Hormones, and Endocrine Disruptors contains 4,182 mass spectra and structures of androgens and estrogens, as well as their trimethylsilyl-, O-methoxyoxime-, and acetal derivatives and beta-2-agonists. All data records also include chemical name, chemical structure, molecular formula, and synonyms, making the collection an invaluable resource in various endocrinology, clinical toxicology, and doping control applications.
The Mass Spectra of Physiologically Active Substances: Including Drugs, Steroid Hormones, and Endocrine Disruptors 2011 can be created in ACD/Labs format (*.cfd) by contacting us directly to inquire about arrangements, or can be purchased in multiple native vendor formats: Agilent ChemStation/MassHunter, NIST MS Search, Shimadzu GCMSsolution, Thermo Xcalibur, and others.
