Searching system, automated

T. L. Clerc, in Computer-Enhanced Analytical Spectroscopy, H. L. C. Meuzelaar, T.L. Isenhour (Eds.), Plenum Press, New York, 1987, pp. 145-162. Automated spectra interpretation and library search systems. 

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. 

The best worldwide performance has been claimed for more than one commercial MS database system. However, more neutral observers state that automated spectra interpretation systems have a rather limited scope. Spectra library search systems are now widely used in MS laboratories and do a good job with routine problems. They are not so useful with complex problems or if the unknown is not contained in the library however, cvurent research promises considerable improvements of these methods in the future. The routine application of library... 

Adams MJ (1995) Chemometrics in Analytical Spectroscopy. Cambridge The Royal Society of Chemistry. Clerc JT (1987) Automated spectra interpretation and library search systems. In Meuzelaar HLC and Isenhour TL (eds) Computer Enhanced Analytical Spectroscopy, Vol 1, pp 145-162. New York Plenum Press. 

Woodruff and co-workers introduced the expert system PAIRS [67], a program that is able to analyze IR spectra in the same manner as a spectroscopist would. Chalmers and co-workers [68] used an approach for automated interpretation of Fourier Transform Raman spectra of complex polymers. Andreev and Argirov developed the expert system EXPIRS [69] for the interpretation of IR spectra. EXPIRS provides a hierarchical organization of the characteristic groups that are recognized by peak detection in discrete ames. Penchev et al. [70] recently introduced a computer system that performs searches in spectral libraries and systematic analysis of mixture spectra. It is able to classify IR spectra with the aid of linear discriminant analysis, artificial neural networks, and the method of fe-nearest neighbors. 

When automated searches are implemented, the LEED I-V calculation and the R factor comparison are called by the master search program either as subroutines or as separate programs through the operating system. The LEED I-V calculations are... 

Smaller companies tend to have fewer concerns around, for example, system scalability, global WAN performance, and complex systems integration. They are rather more driven by the pure functionality of the ELN that is addressing the specific scientific disciplines of interest. Key drivers in this sector of the market have been medicinal chemistry departments, where the obvious benefits of searching existing reactions by substructure and reaction transformations, the ability to automate stoichiometry calculations, the ability to load spectral information, etc. have made for easy adoption and clear and realizable benefits. 

There are many things to be considered when purchasing an automated chromatography data collection system. A needs analysis must be conducted, including a prioritization of proposed requirements and uses. No single system is the best for all situations. However, a prioritization of needs can reduce the search. Some of the major items to consider are as follows ... 

U.S. Patent and Trademark Office Web Patent Databases. The Patent and Trademark Office (PTO) [72] offers free World Wide Web access, http // www.uspto.gov/main/patents.htm, to a bibliographic patent database that uses the most current patent classification system, this may not match the classification data that appears on the printed patent, and to a full-text patent database that uses the classification data that appear on the printed patent, this may not match the current classification data. The databases start with January 1, 1976, patents. The full text of a patent includes all bibliographical data (e.g., inventor s name, the patent s title, the assignee s name, etc.) and the abstract, full description of the invention, and the claims. All the words in the text of the patent are searchable. If the patent number is known, the patent, regardless of year, can be ordered from the PTO. Automated searching of 1971 to date patents is available at some of the Patent and Trademark Depository Libraries. Prior to 1971 searching can be done at the PTO facilities or at the Patent and Trademark Depository Libraries. Commercial patent search services are also available. 

Bohl M, Dunbar JB, Gifford EM, Heritage T, Wild DJ, Willett P, Wilton DJ. (2002) Scaffold Searching Automated Identification of Similar Ring Systems for the Design of Combinatorial Libraries. Quant. Struct.-Act. Rel. 21 590-597. 

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