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Adaptive band target entropy minimization: Optimization for the decomposition of spatially offset Raman spectra of bone

Churchwell, JH; Sowoidnich, K; Chan, O; Goodship, AE; Parker, AW; Matousek, P; (2020) Adaptive band target entropy minimization: Optimization for the decomposition of spatially offset Raman spectra of bone. Journal of Raman Spectroscopy , 51 (1) pp. 66-78. 10.1002/jrs.5749. Green open access

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Abstract

We report a novel variant of band target entropy minimization (BTEM), adaptive band target entropy minimization (A‐BTEM), which offers an improved ability to accurately decompose mixed spectra obtained from complex multicomponent systems. Several key challenges have existed in the application of the basic BTEM approach to decompose spatially offset Raman spectra of bone underneath soft tissues and other multilayer systems demonstrating high collinearity between the spectra of individual components; these have included instabilities, signal mixing, and spectral artefacts that have precluded the reliable use of BTEM in such situations. By using automatic factor selection, an adaptive penalty function in addition to metaheuristic optimization strategies, we demonstrate that high‐quality spectral reconstructions of underlying pure component spectra can be obtained with typical correlation coefficients >0.996. Furthermore, we ascertain the behaviour of A‐BTEM with different input datasets, both synthetic and real, displaying varying signal‐to‐noise ratio, signal composition, and numbers of spectra. We thereby identify the multifarious parameter space in the application of A‐BTEM and the quality of data required for the most accurate spectral estimates of pure component spectra.

Type: Article
Title: Adaptive band target entropy minimization: Optimization for the decomposition of spatially offset Raman spectra of bone
Open access status: An open access version is available from UCL Discovery
DOI: 10.1002/jrs.5749
Publisher version: https://doi.org/10.1002/jrs.5749
Language: English
Additional information: This version is the author accepted manuscript. For information on re-use, please refer to the publisher’s terms and conditions.
Keywords: band target entropy minimization, bone disease, multivariate curve resolution, self‐modelling curve resolution, spatially offset Raman spectroscopy
UCL classification: UCL
UCL > Provost and Vice Provost Offices > School of Life and Medical Sciences
UCL > Provost and Vice Provost Offices > School of Life and Medical Sciences > Faculty of Medical Sciences
UCL > Provost and Vice Provost Offices > School of Life and Medical Sciences > Faculty of Medical Sciences > Div of Surgery and Interventional Sci
UCL > Provost and Vice Provost Offices > School of Life and Medical Sciences > Faculty of Medical Sciences > Div of Surgery and Interventional Sci > Department of Ortho and MSK Science
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Engineering Science
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Engineering Science > Dept of Med Phys and Biomedical Eng
URI: https://discovery.ucl.ac.uk/id/eprint/10086371
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