Characteristic substructures in sets of organic compounds with similar infrared spectra

Penchev, Plamen; Вармуза, Курт

doi:10.1016/s0097-8485(00)00096-6

Cited by 4 publications

(2 citation statements)

References 29 publications

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“…In almost all cases, the Correlation algorithm will provide better or equal hit quality information when compared to other searching methods. 3,47 In our system, the Correlation algorithm is used for calculating the HQIs. It has a value of 1 for perfectly matched spectra.…”

Section: G Eneral Steps To Search a Spectrum In A Spectralmentioning

confidence: 99%

“…Searching spectral libraries of known compounds is one of the m ost important tools in spectral interpretation and structure elucidation. [1][2][3][4] The key to using this tool is that the spectral collection m ust be large enough to give a decent probability of a match. In 1991, Warr 5 noted that ''no single spectral database contains m ore than app ro xim ately 1 00 00 0 co m pou nds ev en though there were ten m illion known chemical compounds in the CA Registry System.…”

Section: Introductionmentioning

confidence: 99%

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Spectral Code Index (SPECOIND): A General Infrared Spectral Database Search Method

Fan

Panaye

2003

Appl Spectrosc

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A new spectral code that can be used by Relational Database Management Systems (RDBMS) as an index for infrared (IR) spectra searches in Relational Database (RDB ) is presented and its suitability is evaluated. Spectral codes are constructed for all spectra in the database as the spectral indexes and three query strings are created with the same theory used for the creation of the index code for the query spectrum . Some effects of parameters used to create index strings and query strings are discussed. All spectra l searches are accomplished in structured query language (SQL) approach and the utilization examples of SQL have been shown. The sequential application of this procedure can reduce the original library of about 18 000 spectra to a few spectra that can be used as referen ces for subsequent detailed comparison. The software developed for the proposed system is particularly suitable for spectral search and structure interpretation.Index Headings: Infrared spectroscopy; Spectral database; Spectral code index; Index; Code string. INT RODUCTIO NBecause of the limitations of the knowledge of the natural world or the calculation power, empirical research methods, not calculation, play a signi cant role in the chemical research eld. The database is the data infrastructure of any empirical research. The spectra are a very important resource in chemistry applications and research domains. Searching spectral libraries of known compounds is one of the m ost important tools in spectral interpretation and structure elucidation.1-4 The key to using this tool is that the spectral collection m ust be large enough to give a decent probability of a match. In 1991, Warr 5 noted that ''no single spectral database contains m ore than app ro xim ately 1 00 00 0 co m pou nds ev en though there were ten m illion known chemical compounds in the CA Registry System. There were 20 -30 times as many hard-copy libraries of spectra as there were computer-readable spectral libraries''. The situation is changing. For example, Bio-Rad's Informatics Division 6 announced that it had the largest collection of infrared (IR ) data in the world of over 220 000 spectra of pure organic and commercial com pounds. Before the 1990s, most of the spectra were stored in printed format, 7-12 and some of the handbooks have indexes on compound name, molecular form ula, chemical class, numerical, and SpecFinder Code. Nowadays, there are m ore and more digital and on-line spectral databases that can provide more comprehensive search tools and higher quality spectra. NIST Chemistry WebBook, 16 and Integrated Spectral Data Base System for Organic Compounds (SDBS) 17 are fam ous on-line free-access public databases. Because spectral databases are very useful, not only big companies but also many research groups have given attention to creating and m anaging databases. As the power of personal computers has grown stronger, some publications can be found that discuss the application of personal computers to creating an IR spectral database and a spectral ret...

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Section: G Eneral Steps To Search a Spectrum In A Spectralmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%