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Wiley Registry of Mass Spectral Data, 11th Edition

Wiley

The Wiley Registry of Mass Spectral Data, now in its 11th edition, is the most comprehensive mass spectral library available. 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
  • Over 599,700 unique compounds

Improvements to The Wiley Registry include removal and sequestration of suspect spectra from the main library and partition of excess replicate spectra (beyond 4 replicates) into a separate replicate library. The result is a main library that has increased overall breadth and improved spectral search performance.

Identification of unknowns begins with untargeted analysis. The Wiley Registry provides researchers with the most assurance that their untargeted spectral search is the broadest available. The Wiley Registry 11th edition has 56,500 and 113,500 more spectra than the 10th and 9th editions, respectively. It contains 264,968 more spectra and 229,068 more compounds than the NIST 14.

 

W11 v W10

W11 v W9

W11 v N14

W11 v N11

Spectra

775,500 v 719,000

775,500 v 662,000

775,500 v 510,532

775,500 v 240,000

Searchable Structures

741,000 v 684,000

741,000 v 565,133

741,000 v 370,632

741,000 v 212,000

Available in most common mass spectrometry software formats and compatible with most manufacturer systems, including:

  • Agilent ChemStation, MassHunter, OpenLab
  • Bruker MS Workstation
  • Chromatec Analytic
  • JEOL msFineAnalysis
  • Leco ChromaTOF
  • NIST MS Search
  • PerkinElmer TurboMass
  • Scion MS Workstation
  • Shimadzu GCMSsolution
  • Thermo Chromeleon, Tracefinder, Xcalibur
  • Waters MassLynx

Compound coverage verification for this and other spectral and chemical databases is freely available at Compound Search.

Wiley Registry 11th Edition / NIST 2017 Mass Spectral Library

Wiley, NIST
The broadest combined library available with over 1.6 million EI and LC-MSn Mass Spectra

Containing the complete de-duplicated Wiley Registry 11th Edition and the latest 2017 update of the complete NIST EI and MSMS libraries, this combination library provides the most up-to-date software and spectra available*. 

The new release contains more than 1 million EI mass spectra, 740,000 unique compounds, and over 973,000 searchable chemical structures. Replicate spectra and over 3 million chemical names and synonyms provide a higher rate of correct identification and ensure that the library can aid in classical EI, exact mass, and other methods of identification.

This package contains the recently improved NIST MS Search software (2.3g), including significant improvements in search algorithms and the addition of hybrid searching to find spectra for compounds that differ by one inert group. Other added searches include InChI structure-based and instrument type, along with a nearly 3x increase in MS/MS data.

*Data collected by Dr. Fred McLafferty, the NIST Mass Spectrometry Data Center, and Wiley Science Solutions. 

The DVD includes:

  • Wiley/NIST EI library (>1m spectra) in the following formats: Agilent Chemstation/Masshunter, NIST MS Search, Thermo Xcalibur, Shimadzu GCMSsolution, PerkinElmer Turbomass, and Waters Masslynx
  • The NIST MSMS library (652k spectra) in NIST format
  • The complete suite of NIST17 software tools, including AMDIS deconvolution software, MS Interpreter, Lib2NIST, and MS Search
Compatibility:
  • Agilent ChemStation, MassHunter, OpenLab
  • Bruker MS Workstation
  • Chromatec Analytic
  • JEOL msFineAnalysis
  • LECO ChromaTOF
  • NIST MS Search
  • PerkinElmer TurboMass
  • Scion MS Workstation
  • Shimadzu GCMSsolution
  • Thermo Chromeleon, TraceFinder, Xcalibur
  • Waters MassLynx

NIST/EPA/NIH Mass Spectral Library 2017

NIST, Wiley Technology

Thoroughly updated and more comprehensive than ever, the 2017 release of the NIST/EPA/NIH Mass Spectral Library is the one of the most trusted and versatile mass spectral data collections ever published. It is made up of three libraries, an Electron Ionization (EI) mass spectral library, a MS/MS library, and a GC Retention Index library.

This new edition contains:

  • 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

The library showcases an expansion of the main EI library, the MS/MS library, as well as significant improvements in the underlying MS Search software (2.3g).

The new spectra available cover a wide range of compound types, with special emphasis afforded to human and plant metabolites, drugs, peptides, and compounds of industrial and environmental importance.

Data fields accompanying most spectra are chemical name, formula, chemical structure, molecular weight, CAS number, contributor name, list of peaks, synonyms, and estimated and/or measured retention index.  The library is also compatible with all of the leading manufacturer formats.

LIPIDS Mass Spectral Database

Luigi Mondello

Lipids are one of the major constituents of food and they play an essential role in human diet, metabolism, and physiological and pathological processes. Many lipid compounds present very similar mass spectra. Therefore, mass spectra supported by chromatographic data is fundamental for correct compound identification in the research field. The Lipids Mass Spectral Database gives 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.

The Lipids Mass Spectral Database contains 430 GC mass spectra registered from a pure standard, accompanied by CAS number, common name, systematic name, molecular weight, compound formula, chemical class, and suppliers of the standards. Also provided is 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). Furthermore, LRI were calculated not only on three stationary phases, but also using different reference mixtures, namely alkanes, fatty acid methyl esters (FAMEs), and fatty acid ethyl esters (FAEEs). The 430 lipid-like molecules are categorized into 11 classes of lipids with counts for each class as follows:

  1. Alkanes: 34
  2. Fatty alcohols: 24
  3. Fatty aldehydes: 48
  4. Fatty acid ethyl esters: 27
  5. Fatty acid methyl esters: 199
  6. Fatty acid trimethyl esters: 14
  7. Wax monoesters: 64
  8. Isoprenoids: 2
  9. Quinones and hydroquinones: 3
  10. Sterol trimethylsilyl esters: 12
  11. Sterols: 3

Compound coverage can be searched at www.compoundsearch.com.

Mass Spectra of Pesticides with Retention Indices, 2nd Edition

Luigi Mondello

Pesticides and agrochemicals are widely used in the production of large-scale agriculture. Their determination is essential for the health protection of consumers. Mass spectrometry is the most important technology for pesticide analysis and the Pesticides Library provides significant support for peak assignment in complex mixtures. The Mass Spectra of Pesticides with Retention Indices, 2nd Edition, 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 an EQUITY-1 column. Mass spectra, relative to standard and well-known simple matrix components, were obtained and recorded through GC-qMS separation/identification. Furthermore, information relative to each component (CAS number, common name, systematic name, nominal mass (as Mol Wt), compound formula, chemical class) plus Linear Retention Index (LRI) values are included. The number of compounds in each class is listed below:

  • Adjuvants: 12
  • Acaricides: 93
  • Alkanes: 34
  • Artifacts/Degradation products: 63
  • Avicides: 1
  • Bactericides: 29
  • Fungicides: 187
  • Herbicides: 248
  • Insecticides: 236
  • Molluscicides: 7
  • Nematicides: 11
  • Pesticides: 112
  • Pesticides intermediers: 48
  • Pesticides metabolites: 80
  • Pheromones: 56
  • Plant growth regulators: 37
  • Preservative: 2
  • Repellents: 17
  • Rodenticides: 10
  • Solvents: 17

Compound coverage can be searched at www.compoundsearch.com.

FAMEs Fatty Acid Methyl Esters: Mass Spectral Database

Luigi Mondello
Fatty acids are important compounds in food analysis, since they are sample specific. They can be used as markers or their profile can be used as a fingerprint (e.g. bacteria fatty acids) or to reveal fraud (e.g. seed oil added to olive oil). In GC, fatty acids are analyzed after derivatization to methyl esters (FAMEs). FAMEs is a library of 240 spectra and structures of fatty acid methyl esters, including their Linear Retention Index and calculated Kovats Retention Index.

The database contains linear retention index data, registered using an alkane mixture on an apolar column and using also a FAMEs and a 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-MSMS 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).

  • 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   

Available in six manufacturer formats for use with most common mass spectrometry applications:

  • ACD/Labs MS Manager
  • Agilent ChemStation
  • NIST MS Search
  • PerkinElmer TurboMass
  • ThermoFisher Spectral ID
  • Waters MassLynx

A version in the Shimadzu GCMSsolution format is available directly from Shimadzu.

Data was acquired on a GCMS QP2010 Plus (Shimadzu), Autosampler AOC-20i (Shimadzu), split/splitless injector inlet, Supelcowax 30 m x 0.25 mm x 0.25 µm (Supelco), Helium in constant linear velocity mode (35cm/s) carrier gas, with an oven temperature of 50oC to 280oC (or 350oC) at 3oC/min. Ion source temperature 220oC, interface temperature 250oC, scan range 50-550 u, EI 70 eV.

Compound coverage can be searched at www.compoundsearch.com.

Mass Spectra of Pesticides 2009

Rolf Kühnle
A pesticide is any substance or mixture of substances intended for preventing, destroying, repelling, or mitigating any pest. Most pesticides are designed to be toxic to their target pest and because any substance can be harmful if used improperly, pesticide use is strictly controlled. Environmental monitoring and reliable identification of pesticides in small amounts requires sophisticated analytical techniques such as mass spectrometry. To identify a pesticide, searchable mass spectral reference data is indispensible.This new 2009 collection includes 1,238 high quality mass spectra of pesticides such as:
  • insecticides
  • acaroids
  • nematicides
  • fungicides
  • rodenticides
  • molluscicides
  • repellents
The mass spectra are unreduced and experimental conditions present in the data record include chemical structure, CAS RN, synonym and systematic name, molecular weight, and molecular formula.

Available Database Formats:

  • Agilent ChemStation
  • Finnigan GCQ, SSQ, TSQ, ICIS, INCOS, Iontrap, ITS40, Magnum
  • NIST MS Search
  • PerkinElmer Turbomass
  • Shimadzu QP-5000
  • Thermo Galactic SpectralID and Xcalibur
  • Varian Saturn
  • VG Labbase and Masslab
  • Waters Masslynx

Mass Spectra of Volatiles in Food (SpecData), 2nd Edition

Central Institute of Nutrition and Food Research
The Mass Spectra of Volatile Compounds in Food collection includes 1,620 reference mass spectra and covers the whole range of volatile compounds in food. Apart from the large number of natural, nature-identical, and artificial flavours and aromas, there are – among others – food additives and solvents, pesticides and veterinary pharmaceutical compounds, which are frequently found as residues. Derivatives of non-volatile compounds, such as sugars or polyhydroxyphenols, are also available.

A substantial number of the flavour and aroma compounds in this collection contain oxygen functional groups. The following are frequently present: alcohols, ethers, aldehydes, ketones, acetals, ketals, acids and esters.

Additional information:

  • Chemical structure
  • Chemical name
  • Molecular formula
  • Molecular weight (Nominal mass)
  • Base peak
  • Reference
  • Measurement condition

 

Availability:
  • Agilent Chemstation, JCAMP, MSD, MSP, NetCDF
  • Benchtop/SPC
  • Finnigan GCQ, SSQ, TSQ, Ion-Trap, INCOS
  • Fisons VG Masslab
  • NIST
  • Shimadzu QP-5000
  • Thermo Galactic SpectralID, Xcalibur
  • Varian ITS

 

Sigma-Aldrich Library of Raman Spectra

Sigma Aldrich, Wiley

Confident identification with the NEW Sigma-Aldrich® collection, by Wiley

The Sigma-Aldrich Library of Raman Spectra is a world-class collection of new Raman spectra sourced from the laboratories of Sigma-Aldrich* by Merck KGaA Darmstadt, Germany. Featuring over 6,300 pure compounds and over 6,450 spectroscopic records, this new collection includes Sigma-Aldrich catalog numbers, ensuring quick and accurate ordering of standards from Sigma-Aldrich.

Containing all new spectra, the Sigma-Aldrich Library of Raman Spectra works with existing workflows for confident identification. The Sigma-Aldrich Library of Raman Spectra includes compound properties (molecular formula, mass, compound class) and Raman spectroscopic data, which has been evaluated by Wiley and third-party experts.

Source information is also provided in data fields, i.e. source of spectra and source of sample. Spectral data can be easily searched using multiple search parameters to assure confident compound matching. Featured spectra were measured in the spectral range of 4000 to 100 cm-1 (with 29 measured in the 4000 to 150 cm-1 range) and compound classes include the following:

  • 5-membered aromatic heterocycles and fused aromatic heterocycles
  • 6-membered aromatic heterocycles and fused aromatic heterocycles
  • Alkynes
  • Aromatic compounds: acid halides, alcohols and phenols, aldehydes, amides, amines, amino acids and acid salts, anhydrides, carboxylic acids, esters and lactones, ethers, halogenated hydrocarbons, hydrocarbons, ketones, mercaptans and sulfides, nitriles & cumulated double bonds, nitro and nitroso compounds, phosphorus compounds, sulfur-oxygen compounds
  • Boranes
  • Deuterated compounds
  • Heterocyclic N-oxides
  • Non-aromatic compounds: acid halides, acid salts, alcohols, aldehydes, amides, amines, amino acids, amino acids, anhydrides, carboxylic acids, esters and lactones, ethers, acetals and epoxides, halogenated hydrocarbons, hydrocarbons, ketones, mercaptans and sulfides, nitriles & cumulated double bonds, nitro and nitroso compounds, phosphorus compounds, sulfur-oxygen compounds
  • Organometallic and arsenic compounds
  • Oximes
  • Polymers
  • Schiff bases, azobenzenes, indicators & dyes
  • Silanes
  • Steroids and indole alkaloids

Raman spectroscopy has proven to be an effective and non-destructive method of analysis, with its speed, specificity, minimal sample preparation, and lack of interference by water. Offering the ability to investigate the chemical composition and fingerprint of a vast range of both liquid and solid materials, Raman spectroscopy is an efficient technique for rapid and transportable analysis, making the Sigma-Aldrich­ Library of Raman Spectra an essential tool in industries such as carbon materials, cosmetics, forensics, geology, life sciences, pharmaceuticals, polymers, and semiconductors.

Library Specifications:

  • Raman Spectra: 6,487
  • Distinct Sigma-Aldrich Catalog Numbers: 6,487
  • Searchable Chemical Structures: 6,464
  • Unique Compounds: >6,300
  • Structures with InChI Key: 6,277
  • CAS Registry Numbers: 6,439


Compatibility:

  • Thermo GRAMS/SpectralID
  • Bio-Rad KnowItAll®
  • Wiley Spectra Lab

 

*Sigma-Aldrich is now Millipore Sigma.

Sigma-Aldrich is a trademark of Sigma-Aldrich Co. LLC. or its affiliates. All other trademarks are property of their respective owners. 

Sigma-Aldrich Library of ATR-IR Spectra

Sigma Aldrich, Wiley

Confident identification with Wiley's NEW Sigma-Aldrich® collection, by Wiley

The Sigma-Aldrich Library of ATR-IR Spectra is a world-class, comprehensive collection of new ATR-IR spectra sourced from the laboratories of Sigma-Aldrich* by Merck KGaA Darmstadt, Germany. Featuring over 18,000 pure compounds and over 19,500 spectroscopic records, this new collection includes the Sigma-Aldrich catalog number, ensuring quick and accurate ordering of standards from Sigma-Aldrich.

Containing all new spectra, the Sigma-Aldrich Library of ATR-IR Spectra works with existing workflows for confident identification. The Sigma-Aldrich Library of ATR-IR Spectra includes compound properties (molecular formula, mass, compound class) and ATR-IR spectroscopic data, which has been evaluated by Wiley and third-party experts.

Source information is also provided in data fields, i.e. source of spectra and source of sample. Spectral data can be easily searched using multiple search parameters to assure confident compound matching. Featured spectra were measured in the spectral range of 4000 to 625 cm-1 and compound classes include the following:

  • 5-membered aromatic heterocycles and fused aromatic heterocycles
  • 6-membered aromatic heterocycles and fused aromatic heterocycles
  • Alkynes
  • Aromatic compounds: acid halides, alcohols and phenols, aldehydes, amides, amines, amino acids and acid salts, anhydrides, carboxylic acids, esters and lactones, ethers, halogenated hydrocarbons, hydrocarbons, ketones, mercaptans and sulfides, nitriles & cumulated double bonds, nitro and nitroso compounds, phosphorus compounds, sulfur-oxygen compounds
  • Boranes
  • Coordination and complex compounds
  • Deuterated compounds
  • Heterocyclic N-oxides
  • Mineral acids
  • Non-aromatic compounds: acid halides, acid salts, alcohols, aldehydes, amides, amines, amino acids, anhydrides, carboxylic acids, esters and lactones, ethers, acetals and epoxides, halogenated hydrocarbons, hydrocarbons, ketones, mercaptans & sulfides, nitriles & cumulated double bonds, nitro and nitroso compounds, phosphorus compounds, sulfur-oxygen compounds
  • Non-metallic inorganics
  • Organometallic and arsenic compounds
  • Oximes
  • Polymers
  • Schiff bases, azobenzenes, indicators & dyes
  • Silanes
  • Steroids and indole alkaloids

ATR sampling techniques have revolutionized IR solid and liquid sampling, affording faster sampling, improved sample-to-sample reproducibility, and minimized instrument-to-instrument spectral variation. Posing strong advantages like minimal sample preparation and analysis of samples in their native states, ATR-IR is advancing to become the new standard in FT-IR sampling techniques, making the Sigma-Aldrich Library of ATR-IR an indispensable tool in emerging clinical research, forensics, and food safety industries.

Library Specifications:

  • ATR-IR Spectra: 19,503
  • Distinct Sigma-Aldrich Catalog Numbers: 19,503
  • Searchable Chemical Structures: 18,910
  • Unique Compounds: >18,500
  • Structures with InChI Key: 18,910
  • CAS Registry Numbers: 19,286

Compatibility:

  • Shimadzu LabSolutions IR**
  • Thermo GRAMS/SpectralID
  • Bio-Rad KnowItAll®
  • Wiley Spectra Lab

*Sigma-Aldrich is now Millipore Sigma.
**Shimadzu LabSolutions IR is available for ordering on DVD-ROM.

Sigma-Aldrich is a trademark of Sigma-Aldrich Co. LLC. or its affiliates. All other trademarks are property of their respective owners.

Sigma-Aldrich Library of FTIR Spectra

Sigma Aldrich, Wiley

Confident identification with the NEW Sigma-Aldrich® collection, by Wiley

The Sigma-Aldrich Library of FT-IR Spectra is a world-class, comprehensive collection of new FT-IR spectra sourced from the laboratories of Sigma-Aldrich* by Merck KGaA Darmstadt, Germany. Featuring over 11,000 pure compounds and over 11,250 spectroscopic records, this new collection includes Sigma-Aldrich catalog numbers, ensuring quick and accurate ordering of standards from Sigma-Aldrich.

Containing all new spectra, the Sigma-Aldrich Library of FT-IR Spectra works with existing workflows for confident identification. The Sigma-Aldrich Library of FT-IR Spectra includes compound properties (molecular formula, mass, compound class) and FT-IR spectroscopic data, which has been evaluated by Wiley and third-party experts.

Source information is also provided in data fields, i.e. source of spectra and source of sample. Spectral data can be easily searched using multiple search parameters to assure confident compound matching. Featured spectra were measured in the spectral range of 4000 to 400 cm-1 and compound classes include the following:

  • 5-membered aromatic heterocycles and fused aromatic heterocycles
  • 6-membered aromatic heterocycles and fused aromatic heterocycles
  • Alkynes
  • Aromatic compounds: acid halides, alcohols and phenols, aldehydes, amides, amines, amino acids and acid salts, anhydrides, carboxylic acids, esters and lactones, ethers, halogenated hydrocarbons, hydrocarbons, ketones, mercaptans and sulfides, nitriles & cumulated double bonds, nitro and nitroso compounds, phosphorus compounds, sulfur-oxygen compounds
  • Boranes
  • Coordination and complex compounds
  • Deuterated compounds
  • Heterocyclic N-oxides
  • Mineral acids
  • Non-aromatic compounds: acid halides, acid salts, alcohols, aldehydes, amides, amines, amino acids, anhydrides, carboxylic acids, esters and lactones, ethers, acetals and epoxides, halogenated hydrocarbons, hydrocarbons, ketones, mercaptans & sulfides, nitriles & cumulated double bonds, nitro and nitroso compounds, phosphorus compounds, sulfur-oxygen compounds
  • Non-metallic inorganics
  • Organometallic and arsenic compounds
  • Oximes
  • Polymers
  • Schiff bases, azobenzenes, indicators & dyes
  • Silanes
  • Solutions
  • Steroids and indole alkaloids

With its rapid data collection speeds and high sensitivity rates, FT-IR has come to be researchers’ method of choice for characterization of materials. Offering both qualitative and quantitative analysis of many organic and inorganic compounds, FT-IR has naturally become a golden standard in laboratories, making the Sigma-Aldrich Library of FT-IR Spectra a must-have tool across many disciplines. While the scope of FT-IR is virtually limitless, some of its applications include uses in the environmental, food, forensics, pharmaceuticals, polymers and plastics, and quality control industries.

Library Specifications:

  • FT-IR Spectra: 11,270
  • Distinct Sigma-Aldrich Catalog Numbers: 11,270
  • Searchable Chemical Structures: 11,240
  • Unique Compounds: >11,200
  • Structures with InChI Key: 11,097
  • CAS Registry Numbers: 11,171

Compatibility:

  • Shimadzu LabSolutions IR**
  • Thermo GRAMS/SpectralID
  • Bio-Rad KnowItAll®
  • Wiley Spectra Lab

 

*Sigma-Aldrich is now Millipore Sigma.
**Shimadzu LabSolutions IR is available for ordering on DVD-ROM.

Sigma-Aldrich is a trademark of Sigma-Aldrich Co. LLC. or its affiliates. All other trademarks are property of their respective owners.

Forensics & Toxicology

 

Metabolomics

Quality Assurance