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ACD/Labs Infrared and Raman Databases of Reference Spectra

Elsevier FT-Raman and FTIR Polymer Database for ACD/Labs

This database includes pairs of IR and Raman spectra of 500 polymers and related materials provided with drawn structures, and substance/sample information collected in searchable User Data fields and Tables of Peaks.

NIST IR Database for ACD/Labs

This database contains gas-phase FTIR absorption spectra for over 5200 organic compounds compiled by both the National Institute of Standards and Technology (NIST) and the Environmental Protection Agency (EPA). You can track the compounds by their chemical structure, molecular formula, CAS registry number, and chemical name.

Coblentz Society Special Collections for ACD/Labs

The Coblentz Society Special Collection of over 9500 IR spectra were digitized by NIST and have been converted to the Spectrus database format, allowing spectral or chemical structure searches, as well as providing capabilities to process, analyze, and interpret the vibrational patterns found in the hit.

For more information, visit the Coblentz Society

FDM FTIR Databases for ACD/Labs

  • FDM FTIR Drugs

    These spectra represent both free and HCl complexed forms of over-the-counter drugs, pharmaceuticals, controlled substances, intermediates, excipients, and fillers. It is ideal for Forensic FTIR users and those in need of a database suitable for general reference in academic and industrial FTIR labs.

  • FDM FTIR Minerals & Inorganic

    Based on the original 130 spectra from the FDM FTIR Spectra of Minerals, this expanded collection includes more mineral spectra and over 120 spectra of inorganic compounds. This excellent reference for analytical chemists and geologists alike contains basic inorganic materials and minerals used in the industry.

  • FDM FTIR Organics

    This database was designed for the industrial FTIR user concerned with materials important to industrial processes, such as solvents and reagents, and basic organic chemicals. These high quality spectra are ideal as a general reference tool. Chemical classes represented included acids, esters, ethers, alcohols, alkanes, alkenes, amines, aldehydes, amides, anhydrides, lactones, thiols, ketones, benzenes, pyridenes, nitriles, and many more.

  • FDM FTIR Polymers and Polymer Additives

    This database is an excellent reference of commonly-utilized polymers and polymer additives including plasticizers, catalysts, antioxidants, additives, UV absorbers, stabilizers, and other chemicals related to the production of polymer-based materials. The polymers include materials such as cellulose derivatives, common glues, EVA copolymers, polyethylenes, nylons, nitriles, acrylates and methacrylates, polypropylenes, and styrene/butadiene copolymers.

  • FDM FTIR Surfactants

    This database of the spectra of detergents, wetting agents, emulsifiers, and other surfactant materials includes clear, meaningful chemical names recognizable by analytical chemists, research chemists, process engineers, and regulators. Many spectra have HLB (Hydrophilic Lipophilic Balance) values listed with the chemical names. Several surveys of important families of compounds are included such as:

    • PEG 200-6000 mono[laurates, stearates, oleates, ricinoleates]
    • PEG 200-6000 di[laurates, stearates, oleates]
    • Pentaerythritols
    • Nonylphenols
    • Octylphenols
    • Lignosulfonates
    • Triethanolamines

    The database also includes many surfactant materials formulated with oleates, palmitates, stearates, abietates, caprates, laurates, myristates, naphthenates, ricinoleates, sulfonates, glycols, amines, diamines, amides, diamides, ethanolamides, and many more.

  • FDM FTIR Bundle I (5 databases)

    This database consists of the 5 databases listed here:

    1. FDM FTIR Minerals & Inorganics
    2. FDM FTIR Organics
    3. FDM FTIR Polymers & Polymer Additives
    4. FDM FTIR Surfactants
    5. FDM ATR Retail Adhesives & Sealants

FDM ATR Databases for ACD/Labs

  • FDM ATR Cosmetics

    Most FTIR spectra in this library were run on a single bounce diamond/ZnSe (Zinc Selenide) ATR crystal and a few were run on a single bounce Germanium (Ge) ATR crystal. The spectral range is 650 cm-1 to 4000 cm-1 and the optical resolution is 2 cm-1. This collection contains retail cosmetic and hygiene products and related raw materials. The products covered are from the US and European consumer markets. These spectra are expected to be useful for all product failure labs, the retail consumer products industries and crime labs.

  • FDM ATR Drugs

    These ATR spectra were run on a single bounce monolithic diamond ATR crystal. The spectral range is 500 cm-1 to 4000 cm-1 and the optical resolution is 4 cm-1. It covers a wide range of controlled substances, prescription pharmaceuticals and over-the-counter drugs and excipients. To provide a chemical name index of superior quality, considerable effort was applied to provide a chemical name, DEA Number, DEA Schedule Number and a CAS number. Accordingly, this library is suitable for every forensic scientist working with FTIR for the qualitative ID of narcotics and other unknown drug compounds.

  • FDM ATR Dyes Diamond

    The spectra run on a single bounce monolithic Diamond ATR crystal have a spectral range of 400 cm-1 to 4000 cm-1. The optical resolution is 2 cm-1. Each spectrum has a recognizable common name and, if available, a CI (Color Index) number, a CAS number, and, in many cases, both.

  • FDM ATR Dyes Germanium

    The spectra run on a single bounce monolithic Germanium ATR crystal have a spectral range of 600 cm-1 to 4000 cm-1. The optical resolution is 2 cm-1. Each spectrum has a recognizable common name and, if available, a CI (Color Index) number, a CAS number, and, in many cases, both.

  • FDM ATR Essential Oils

    These FTIR spectra were run on a single bounce monolithic Diamond ATR crystal. The spectral range is 400 cm-1 to 4000 cm-1 and the optical resolution is 2 cm-1. These ATR spectra are of essential oils and food oils; for flavor & fragrance, forensic, and cosmetic chemists and all scientists interested in essential oils and food oils. The 70 food oils cover commodity oils, flavorings, and oils with a wide variety of other uses. The essential oils are derived from nuts, seeds, steams, buds, leaves, flowers, bark, and roots. The samples cover traditional spices and herbs (peppermint, basil, thyme, etc.) and other plants known for useful and valuable fragrances (chamomile, cypress, eucalyptus, juniper, sandalwood, etc.) to less common sources of plant oils. Botanical samples where obtained from several geographical regions for many of the materials in the database.

  • FDM ATR Inorganics Diamond

    The spectra run on a single bounce monolithic Diamond ATR crystal have a spectral range of 400 cm-1 to 4000 cm-1. The optical resolution is 2 cm-1. The Diamond ATR spectra were run on an ATR accessory with a 45 degree angle of incidence. These spectra cover common and uncommon inorganics. A wide variety of metal salts are included making this database useful to a broad audience in commercial, government and academic labs. Spectra of both anhydrous and hydrated forms are presented for a number of compounds. This database has excellent coverage of many oxides and oxide anions, rare earth and transition metal beta-diketonate organometallic complexes and alkoxide compounds and organoboron compounds.

  • FDM ATR Inorganics Germanium

    The spectra run on a single bounce monolithic Germanium ATR crystal have a spectral range of 600 cm-1 to 4000 cm-1. The optical resolution is 2 cm-1. Approximately 130 Germanium ATR spectra, of oxides and oxide anions, were run on an ATR accessory with a 45 degree angle of incidence and the remainder were run on an ATR accessory with a 43 degree angle of incidence. These spectra cover common and uncommon inorganics. A wide variety of metal salts are included making this database useful to a broad audience in commercial, government and academic labs. Spectra of both anhydrous and hydrated forms are presented for a number of compounds. This database has excellent coverage of many oxides and oxide anions, rare earth and transition metal beta-diketonate organometallic complexes and alkoxide compounds and organoboron compounds.

  • FDM ATR Organics Diamond

    The spectra run on a single bounce monolithic Diamond ATR crystal have a spectral range of 400 cm-1 to 4000 cm-1. The optical resolution is 2 cm-1. This library covers a wide range of simple model compounds and increasingly complex compounds. Considerable effort was put into the selection of compounds for the biofuels community including methyl, ethyl and butyl fatty acid esters, fats, fatty acids, alcohols, aldehydes, alkanes, alkenes, alkynes, carboxylic acids, dicarboxylic acids, ethers, glycols, and ketones. Approximately 150 flavor and fragrance compounds were included. Other compounds include a variety of biochemicals, peptides, intermediates and small aromatics.

  • FDM ATR Organics Germanium

    The spectra run on a single bounce monolithic Germanium ATR crystal have a spectral range of 600 cm-1 to 4000 cm-1. The optical resolution is 2 cm-1. This library covers a wide range of simple model compounds and increasingly complex compounds. Considerable effort was put into the selection of compounds for the biofuels community including methyl, ethyl and butyl fatty acid esters, fats, fatty acids, alcohols, aldehydes, alkanes, alkenes, alkynes, carboxylic acids, dicarboxylic acids, ethers, glycols, and ketones. Approximately 150 flavor and fragrance compounds were included. Other compounds include a variety of biochemicals, peptides, intermediates and small aromatics.

  • FDM ATR Polymers Diamond

    All spectra were recorded on a monolithic diamond ATR crystal (refractive index =2.4) with a spectral range of 4000 to 400 cm-1. This database consists of spectra of polymers, plasticizers, and monomers (and was expanded to include trade name polymer additives, common and engineering plactics, and rubber). The samples are neat chemicals and/or chemical standards. The samples are the same as those used in the FDM Raman Polymers database.

  • FDM ATR Polymers Germanium

    All spectra were recorded on a Germanium ATR crystal (refractive index = 4.0). Germanium was used to tame the effects of strong refractive indexes. This database consists of spectra of polymers, plasticizers, and monomers (and was expanded to include trade name polymer additives, common and engineering plactics, and rubber). The samples are neat chemicals and/or chemical standards. The spectral range is 400 cm-1 to 4000 cm-1 and the optical resolution is 2 cm-1. The samples are the same as those used in the FDM Raman Polymers database.

  • FDM ATR Retail Adhesives & Sealants

    This database includes spectra of adhesives and sealants covering general use, construction, automotive, and arts and crafts products. Samples include various acrylates, epoxies, urethanes, silicones, and much more. The spectra run on a single bounce monolithic Diamond ATR crystal have a spectral range of 400 cm-1 to 4000 cm-1. The optical resolution is 2 cm-1. The samples are the same as those used in the FDM Raman Retail Adhesives & Sealants database.

  • FDM ALL ATR Bundle (12 databases)

    This database consists of the 12 databases described above (and listed here):

    1. FDM ATR Cosmetics
    2. FDM ATR Drugs
    3. FDM ATR Dyes Diamond
    4. FDM ATR Dyes Germanium
    5. FDM ATR Essential Oils
    6. FDM ATR Inorganics Diamond
    7. FDM ATR Inorganics Germanium
    8. FDM ATR Organics Diamond
    9. FDM ATR Organics Germanium
    10. FDM ATR Polymers Diamond
    11. FDM ATR Polymers Germanium
    12. FDM ATR Retail Adhesives & Sealants

FDM Raman Databases for ACD/Labs

  • FDM Raman Dyes

    Each spectrum has a recognizable common name and, if available, a CI (Color Index) number, a CAS number, and, in many cases, both.

  • FDM Raman Essential Oils

    These spectra are of essential oils and food oils; for flavor & fragrance, forensic, and cosmetic chemists and all scientists interested in essential oils and food oils. The 70 food oils cover commodity oils, flavorings, and oils with a wide variety of other uses. The essential oils are derived from nuts, seeds, steams, buds, leaves, flowers, bark, and roots. The samples cover traditional spices and herbs (peppermint, basil, thyme, etc.) and other plants known for useful and valuable fragrances (chamomile, cypress, eucalyptus, juniper, sandalwood, etc.) to less common sources of plant oils. Botanical samples where obtained from several geographical regions for many of the materials in the database.

  • FDM Raman Inorganics

    This database includes a wide variety of oxides and oxide anions, making it useful to a broad audience in commercial, government, and academic labs. Spectra of both anhydrous and hydrated forms are presented for many compounds. The spectral range is 50 cm-1 to 3400 cm-1 and the optical resolution is about 4.3 cm-1 at 1000 cm-1.

  • FDM Raman Organics

    This database is an excellent reference of commonly-utilized organic compounds. It includes small organic compounds, amino acids, a number of dyes and over the counter pharmaceuticals, polymers, and even some inorganic compounds. The spectra were taken with a dispersive Raman instrument between 200 cm-1 to 2000 cm-1. Each spectrum was individually background subtracted to rationally and properly correct for even the toughest fluorescence background problems.

    Chemical Name Index

  • FDM Raman Polymers

    This database consists of spectra of polymers, plasticizers, and monomers (and was expanded to include trade name polymer additives, common and engineering plactics, and rubber). The samples are neat chemicals and/or chemical standards. The spectral range is 400 cm-1 to 4000 cm-1 and the optical resolution is 2 cm-1. The samples are the same as those used in the FDM ATR Polymers database.

  • FDM Raman Retail Adhesives & Sealants

    This database includes spectra of adhesives and sealants covering general use, construction, automotive, and arts and crafts products. Samples include various acrylates, epoxies, urethanes, silicones, and much more. The spectra run on a single bounce monolithic Diamond ATR crystal have a spectral range of 400 cm-1 to 4000 cm-1. The optical resolution is 2 cm-1. The samples are the same as those used in the FDM ATR Retail Adhesives & Sealants database.

  • FDM Raman Bundle (6 databases)

    This database bundle includes the 6 databases described above (and listed here):

    1. FDM Raman Dyes
    2. FDM Raman Essential Oils
    3. FDM Raman Inorganics
    4. FDM Raman Organics
    5. FDM Raman Polymers
    6. FDM Raman Retail Adhesives & Sealants

FDM Vapor Phase FTIR Databases for ACD/Labs

  • FDM VPFTIR Organics

    These transmission vapor phase FTIR (VPFTIR) spectra are a combination of 3100 gas cell spectra and 2120 HP GC-IRD spectra. The gas cell spectra are a rigorously edited version of the original EPA VPFTIR spectra. The spectral range is 550 cm-1 to 3800 cm-1 and the optical resolution is 8 cm-1. The gas cell spectra include many compounds of environmental and general interest. There is considerable content regarding legal and illegal drugs. Of great interest to GC users are the hundreds of derivatives.

  • FDM Forensic VPFTIR

    These vapor phase FTIR (VPFTIR) spectra were run on HP GC-IRD systems and are primarily for drug analysis. The spectral range is 600 cm-1 to 4000 cm-1 and the optical resolution is just over 8 cm-1. This library covers many simple and complex compounds sure to be familiar to law enforcement.

S.T. Japan FTIR and Raman Databases for ACD/Labs

  • ATR/FTIR Aldrich-ICHEM Databases

    Over 25,000 high-quality attenuated total reflectance infrared spectra of organic and inorganic compounds, as well as some polymers and industrial chemicals are available in this comprehensive database compiled by ICHEM through samples from Fine Chemical manufacturers in Japan, or by the Aldrich Chemical Company.

    • ATR/FTIR Aldrich® Database (18,513 spectra)
    • ATR/FTIR ICHEM Database (12,706 spectra)
    • ATR/FTIR Aldrich-ICHEM Package Database (27,552 spectra)
      • ATR/FTIR Aldrich-ICHEM: Volume 1
      • ATR/FTIR Aldrich-ICHEM: Volume 2
      • ATR/FTIR Aldrich-ICHEM Database Supplement

    Application Libraries

    • ATR/FTIR Alcohols And Phenols Library
    • ATR/FTIR Aldehydes And Ketones Library
    • ATR/FTIR Biochemicals Library
    • ATR/FTIR Dyes, Pigments And Stains Library
    • ATR/FTIR Esters, Lactones And Anhydrides Library
    • ATR/FTIR Flavors, Fragrances And Cosmetic Ingredients Library
    • ATR/FTIR Food Additives And Food Packaging Library
    • ATR/FTIR Forensic Library
    • ATR/FTIR Hazardous And Toxic Chemicals Library
    • ATR/FTIR Hazardous Chemicals Library
    • ATR/FTIR High Production Volume (HPV) Chemicals Library
    • ATR/FTIR Hydrocarbons Library
    • ATR/FTIR Organometallics And Inorganics Library
    • ATR/FTIR Pesticides Library
    • ATR/FTIR Pharmaceuticals, Drugs & Antibiotics Library
    • ATR/FTIR Polymers And Polymer Additives Library
    • ATR/FTIR Semiconductor Chemicals Library
    • ATR/FTIR Solvents Library
    • ATR/FTIR Sulfur And Phosphorus Compounds Library

    For more details, visit the S.T. Japan site.

  • Hummel Polymer and Surfactants IR Databases

    The Hummel spectral collections contain approximately 8000 spectra of surfactants, monomers, polymers, elastomers, and polymer-related materials. These high quality FTIR spectra were measured by Prof. Dieter O. Hummel, Institute of Physical Chemistry, Univ. of Köln, Germany, and are delivered with extensive sample information.

    Hummel Polymer and Surfactants IR Databases

  • SDBS FTIR Spectra Databases

    The SDBS FTIR database is one of the world's largest and highest-quality FTIR databases with over 50,000 spectra. The FTIR transmission data was prepared by Japanese National Laboratories, employing rigorous procedures and sample preparation methods using either KBr, Nujol, or Liquid Film. Spectral quality was continuously checked by expert spectroscopists. To ensure that the database contains the highest purity standard samples, each sample was cross-validated by NMR and MS techniques. The database also includes polymers and commercial samples such as packaging materials and plasticizers.

    • FTIR KBr Databases (21,140 spectra)
    • FTIR KBr Databases (vol.1) (10,000 spectra)
    • FTIR KBr Databases (vol.2) (11,140 spectra)
    • FTIR Nujol Databases (20,571 spectra)
    • FTIR Nujol Databases (vol.1) (10,000 spectra)
    • FTIR Nujol Databases (vol.2) (10,571 spectra)
    • FTIR SDBS Liquid Film Database (6718 spectra)

    Application Libraries

    • Alcohols and Phenols Library
    • Aldehydes and Ketones Library
    • Biochemicals Library
    • Dyes, Pigments and Stains Library
    • Esters, Lactones and Anhydrides Library
    • Flavors, Fragrances and Cosmetic Ingredients Library
    • Food Additives and Food Packaging Library
    • Forensic Library
    • Hazardous and Toxic Chemicals Library
    • Hazardous Chemicals Library
    • High Production Volume Chemicals Library
    • Hydrocarbons Library
    • Organometallics and Inorganics Library
    • Pesticides Library
    • Pharmaceuticals, Drugs & Antibiotics Library
    • Polymer and Polymer Additives
    • Semiconductor Chemicals Library
    • Solvents Library
    • Sulfur and Phosphorus Library

    For more details, visit the SDBS site.

  • Raman ICHEM Database for ACD/Labs

    The Raman database is composed of 4000 spectra measured by the National Japanese Laboratory or obtained from the S.T. Japan ICHEM library. Like the SDBS FTIR effort, the Raman databases were expertly obtained through rigorous methodology and use only the highest sample purity standards. The Raman database also includes polymers and commercial samples.

    Application Libraries

    • Alcohols and Phenols Library
    • Aldehydes and Ketones Library
    • Biochemicals Library
    • Dyes, Pigments and Stains Library
    • Esters, Lactones and Anhydrides Library
    • Flavors, Fragrances and Cosmetic Ingredients Library
    • Food Additives and Food Packaging Library
    • Forensic Library
    • Hazardous and Toxic Chemicals Library
    • Hazardous Chemicals Library
    • Hazardous, Toxic Pesticides, and Pollutants Library
    • Hydrocarbons Library
    • Pesticides Library
    • Pharmaceuticals, Drugs & Antibiotics Library
    • Polymer and Polymer Additives
    • Semiconductor Chemicals Library
    • Solvents Library
    • Sulfur and Phosphorus Library

    For more details, visit the S.T. Japan site.