Setting Up, Using, and Maintaining Computer-Readable Spectra Compilations
Identification and structure elucidation of organic compounds is today mostly done with spectroscopic methods. Even though the theoretical basis of most methods in molecular spectroscopy is quite advanced, the analyst still has to rely heavily on the use of various semi-empirical interpretation methods based on previously collected reference data. Traditionally, these reference data are compiled into spectra collections or digested and condensed into correlation tables familiar to ewery analytical chemist. There are three basic limitations with this traditional approach. Firstly, only those features initially selected for indexing can be used for retrieval. Secondly, multidimensional searches using logical combinations of several descriptors are hardly possible. Thirdly, manipulation of the data becomes tedious even with data collections of moderate size. If modern data processing equipment and methods are used to manipulate traditionally organized data collections, the afore-mentioned restrictions are somewhat relaxed but by no means completely removed. To index the data with additional features becomes possible but is still difficult and limited to predefined features. The same holds true for the multidimensional search capabilities.
KeywordsIndex File Base Collection Curve Trace Hydrogen Iodide Spectrum Collection
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