Direct inversion in the spectral subspace: a novel method for quantitative and qualitative analysis of chemical mixtures

DOI10.1007/S10910-009-9633-2zbMath1186.92069OpenAlexW2067445569MaRDI QIDQ965850

János Rohonczy, Gábor Pongor, Zsuzsanna Kolos, János Eőri

Publication date: 26 April 2010

Published in: Journal of Mathematical Chemistry (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1007/s10910-009-9633-2

zbMATH Keywords

Lagrange multiplierNMRquantitative analysissupervised classificationEPRqualitative analysisCDD-Camphordecomposition of molecular spectradioxanehexa-chloro-buta-1,3-dieneIRL-MentholRamanspectral databasesUV/VisVCD

Mathematics Subject Classification ID

Chemistry (92E99) Numerical computation of eigenvalues and eigenvectors of matrices (65F15) Molecular structure (graph-theoretic methods, methods of differential topology, etc.) (92E10)

Cites Work

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• The Schur complement and its applications
• An Algorithm for Least-Squares Estimation of Nonlinear Parameters

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