Standard exchange formats, spectral data

A.J. Davies, Spectral Data Standard Exchange Formats. CSA23. 

Chemical Abstracts Service Information System Electronic Laboratory Notebooks Internet Internet-based Computational Chemistry Tools Laboratory Information Management Systems (LIMS) Online Databases in Chemistry Spectroscopic Databases Standard Exchange Formats for Spectral Data Structure and Substructure Searching. 

Circular Dichroism Electronic Computer Graphics and Molecular Modeling Electronic Laboratory Notebooks Electronic Publishing of Scientific Manuscripts Factual Information Databases Internet Molecular Models Visualization Object-oriented Programming Online Databases in Chemistry Standard Exchange Formats for Spectral Data Structural Similarity Measures for Database Searching. 

Computation Structural Applications Spectroscopic Databases Standard Exchange Formats for Spectral Data Structure Databases Structure Determination by Computer-based Spectrum Interpretation Structure Representation Topological Methods in Chemical Structure and Bonding, ... 

Shortly after the introduction of computer technology to spectrometers the Joint Committee on Atomic and Molecular Physical Data (JCAiMP) proposed the first standard exchange format for IR and Raman spectroscopy (see Standard Exchange Formats for Spectral Data) Thus, the foundations were laid for later attempts to apply this principle to other spectroscopic techniques such as NMR (see Standard Exchange Formats for Spectral Data) ... 

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. 

The successful use of VIRS methods as research tools requires more than anything a published framework that will provide standards for the collection and interpretation of data, and accessible data libraries that can give examples for comparison and contrast. The spectral libraries used for mineral identification are in part public-domain, but much information remains tied to the instrument software and cannot readily be distributed. Differences in the formats used for spectral files in different libraries complicate their use in standard software and impedes information exchange. 

Efforts are currently being undertaken to standardize the MIME types of a number of popular structure and spectral information exchange file formats. Even without the official blessing of the standardization organizations, the proposed chemical MIME data types are already used in a consensual fashion. This topic is continued in Internet-based Computational Chemistry Tools. The article includes an extensive table of the important chemical MIME format identifiers and their corresponding file formats and typical extensions. 

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