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Library Search — Principles and Applications

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Chemometrics in Environmental Chemistry - Applications

Part of the book series: The Handbook of Environmental Chemistry ((HEC2,volume 2 / 2H))

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Summary

Library search is an important tool in the computerized qualitative analysis of mixtures and in the identification of unknown substances. It involves the comparison of the sample spectrum with the entries of a spectra collection. The principles of this methods, the design and the structure of spectra libraries and the manifold of different search strategies are explained and some important applications demonstrated. Besides the identification of pure substances the characterization of mixtures with and without a separation step are mentioned.

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Abbreviations

a, b :

vector representations of a spectrum

a n :

vector representation of a normalized spectrum

a max :

maximal element of a

|a|:

length of the vector a

d :

distance between two spectra

r :

correlation coefficient

Z X,R :

similarity score of X compared with R

T X,T R :

total size of signature of the samples X and R

S f, S r :

similarity values

S(X,R):

search characteristics

p :

preference parameter

q :

scaling parameter

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Authors and Affiliations

  1. Institute for Physical Chemistry, Friedrich Schiller University Jena, Lessingstr. 10, 07740, Jena, Germany

    H. Hobert

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  1. H. Hobert
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Editors and Affiliations

  1. Institut für Anorganische und Analytische Chemie, Friedrich-Schiller-Universität, Lessingstraße 8, D-07743, Jena, Germany

    Jürgen Einax

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© 1995 Springer-Verlag Berlin Heidelberg

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Hobert, H. (1995). Library Search — Principles and Applications. In: Einax, J. (eds) Chemometrics in Environmental Chemistry - Applications. The Handbook of Environmental Chemistry, vol 2 / 2H. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-540-49150-7_1

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  • DOI: https://doi.org/10.1007/978-3-540-49150-7_1

  • Publisher Name: Springer, Berlin, Heidelberg

  • Print ISBN: 978-3-662-14883-9

  • Online ISBN: 978-3-540-49150-7

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