Identification, classification, and interpretation of vibrational spectra present ongoing challenges. The objective of coupling vibrational spectroscopy with databases and analysis algorithms is to minimize experimental work, analyze small/intractable samples and maximize the use of data mining tools. The toolboxes currently available include large cheminformatics spectral and property databases and specialized algorithms for queering optimization based on spectra and property. Additionally chemometrics principal component analysis methods, mixture analysis and advanced visualization tools can be incorporated within the toolbox repertoire. In this presentation we will provide examples of solutions to multi-components identification based solely on effective utilization of computational methods. The flowchart shown below provides a logical protocol for efficient utilization of available tools. Analysis flowchart

Unknown identification via vibrational spectroscopy coupling with databases and analysis algorithms

247th National Meeting (2014)

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