Infrared spectroscopy spectral databases

During the first half of the twentieth century many workers extended the spectral database of organic compounds and assigned spectral features to functional groups. While infrared spectroscopy had moved away from being a scientific curiosity it was used very little suitable spectrometers did not exist and few chemists had access to what instruments there were. Over half a century was to pass between Coblentz s original work and the routine use of spectroscopy as a tool indeed, two-thirds of a century would pass before routine NIR measurement made its debut. 

Specinfo from Chemical Concepts has (probably) the largest commercially available collection of digital spectra and associated structures (see Spectroscopic Databases). Specinfo is a spectroscopic database providing information on chemical structures together with spectral information for magnetic resonance spectroscopy (NMR), infrared spectroscopy (IR), and mass spectrometry (MS). At present, more than 100000 NMR spectra are available together with more than 18000 IR and about 10000 MS spectra. Recent enhancements include crosslinks to the CAS Registry and the Beilstein database. 

Chemometrics Multivariate View on Chemical Problems Combinatorial Chemistry Factual Information Databases Fuzzy Methods in Chemistry Infrared Data Correlations with Chemical Structure Infrared Spectra Interpretation by the Characteristic Frequency Approach Inorganic Chemistry Databases Inorganic Compound Representation NMR Chemical Shift Computation Ab Initio NMR Chemical Shift Computation Structural Applications NMR Data Correlation with Chemical Structure Online Databases in Chemistry Spectroscopy Computational Methods Standard Exchange Formats for Spectral Data Structure and Substructure Searching Structure Determination by Computer-based Spectrum Interpretation Structure Generators Synthesis Design. 

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