Spectroscopic data banks

The interpretation of spectroscopic data for the identification and structure elucidation of organic compounds is largely an empirical process and relies heavily on the use of previously accumulated reference data. Compilation of computer-readable spectroscopic data bases is nowadays feasible because most commercially available spectrometers have small built-in computers for the digital acquisition of measured spectroscopic data they are also equipped with a suitable mass storage device to store spectra or selected spectral data, or they provide the facility to transfer the recorded spectra to a more powerful external computer. If the computer-readable spectroscopic data are suitably organized, the analyst is provided with a very powerful tool for the identification of a compound, a group of compounds or a structure by means of suitable software, thereby avoiding the slow and tedious manual work otherwise involved [67,69]. 

For over a decade, a number of research teams have pursued the automation of this last, interpretative stage of the analytical spectroscopic process. There are two general ways of approaching this problem by using library searching systems or artificial intelligence systems (pattern recognition and expert systems) which are commented on below. 

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International Centre for Diffraction Data International Spectroscopic Data Bank... 

In fact, a tremendous amount of information is available on the structures of biological macromolecules descriptions of structures of proteins and nucleic acids make up major portions of modern textbooks in biochemistry and molecular biology. The Protein Data Bank and the Nucleic Acid Database are online archives that contain sequence and structural data on thousands of specific molecules and complexes of molecules. This structural information comes from in vitro experiments, with structures inferred from the x-ray diffraction patterns of crystallized molecules, spectroscopic measurements using multi-dimensional nuclear magnetic resonance, and a host of other methodologies. 

An important factor in the progress of bioinformatics has been the constant increase in computer speed and memory capacity of desktop computers and the increasing sophistication of data processing techniques. The computation power of common personal computers has increased within 12 years approximately 100-fold in processor speed, 250-fold in RAM memory space and 500-fold or more in hard disk space, while the price has nearly halved. This enables acquisition, transformation, visuahsation and interpretation of large amounts of data at a fraction of the cost compared to 12 years ago. Presently, bioanalytical databases are also growing quickly in size and many databases are directly accessible via the Internet One of the first chemical databases to be placed on the Internet was the Brookha-ven protein data bank, which contains very valuable three-dimensional structural data of proteins. The primary resource for proteomics is the ExPASy (Expert Protein Analysis System) database, which is dedicated to the analysis of protein sequences and structures and contains a rapidly growing index of 2D-gel electrophoresis maps. Some primary biomolecular database resources compiled from spectroscopic data are given in Tab. 14.1. 

The evaluation of spectra will be discussed separately for qualitative and quantitative analysis. Particular emphasis will be laid (i) on state-of-the-art methods for searching spectra in spectral libraries or searching for spectroscopic information in data banks and on (ii) procedures for multivariate data analysis. 

The CAS number (Chemical Abstracts Service registry number) is of particular importance. This number went into a wide range of data banks (structural and factual data banks, bibliographic data banks, substance data banks) and may advantageously be used for fast access to information related to a particular substance. Data banks comprising information about several spectroscopic methods are of... 

Inorganic Chemistry Databases Internet Internet-based Computational Chemistry Tools Markush Structure Searching in Patents Online Databases in Chemistry Protein Data Bank (PDB) A Database of 3D Structural Information of Biological Macromolecules Quantitative Structure Activity Relationships in Drug Design Reaction Databases Spectroscopic Databases Structure Databases Synthesis Design. 

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