Infrared and Raman Databases of Reference Spectra

These spectra represent both free and HCl complex 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.

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.

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 include acids, esters, ethers, alcohols, alkanes, alkenes, amines, aldehydes, amides, anhydrides, lactones, thiols, ketones, benzenes, pyridenes, nitriles, and many more.

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.

This database of the spectra of detergents, wetting agents, emulsifiers, and other surfactant materials include 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.

This database consists of the 5 databases listed below:

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

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.

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.

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.

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.

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, stems, 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.

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.

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.

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.

This database contains fatty acid methyl, ethyl and butyl esters; fatty acids up to C18; alcohols, aldehydes, ketones, alkanes, glycols and glycol ethers, dicarboxylic acids, 150 flavors and fragrance compounds, alkylbenzenes and chlorobenzenes, phenols and chlorophenols, phthalate esters, amines, amino acids, aromatics (C6-C16), naphthenes, and more.

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.

This database contains fatty acid methyl, ethyl and butyl esters; fatty acids up to C18; alcohols, aldehydes, ketones, alkanes, glycols and glycol ethers, dicarboxylic acids, 150 flavors and fragrance compounds, alkylbenzenes and chlorobenzenes, phenols and chlorophenols, phthalate esters, amines, amino acids, aromatics (C6-C16), naphthenes, and more.

All spectra were recorded on a monolithic diamond ATR crystal (refractive index =2.4) with a spectral range of 400 cm^-1 to 4000 cm^-1. This database consists of spectra of polymers, plasticizers, and monomers (and was expanded to include trade name polymer additives, common and engineering plastics, 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.

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 plastics, and rubber).

The samples are neat chemicals and/or chemical standards. The spectral range is 600 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.

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.

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

1. 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

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

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, stems, 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.

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. Read more.

This database consists of spectra of polymers, plasticizers, and monomers (and was expanded to include trade-name polymer additives, common and engineering plastics, 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.

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.

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

1. 1. FDM Raman Dyes
   2. FDM Raman Essential Oils
   3. FDM Raman Inorganics
   4. FDM Raman Organics
   5. FDM Raman Polymers

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.

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. Read more.

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.

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 a 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.