Journal of Physical Chemistry B, volume 127, issue 5, pages 1287-1290
Baseline Search in Raman Spectroscopy by Modified Tikhonov Regularization with Automatic Choice of Both Parameters
Publication type: Journal Article
Publication date: 2023-01-30
Journal:
Journal of Physical Chemistry B
Quartile SCImago
Q1
Quartile WOS
Q3
Impact factor: 3.3
ISSN: 15206106, 15205207
Materials Chemistry
Surfaces, Coatings and Films
Physical and Theoretical Chemistry
Abstract
Baseline estimation in vibrational spectroscopy can be done efficiently with Tikhonov regularization. The state-of-the-art approaches, based on asymmetric weighting, require an additional parameter. Besides λ, the penalty for the second derivative, they introduce the asymmetry parameter p that sets different weights for the points above and below the baseline. To choose the parameters "once and for all" is not possible, because they always depend on the noise level and baseline flexibility. Currently, the common practice is to choose these two parameters visually, without any well-defined criteria. The present work shows how such criteria can be constructed in a form of a specific functional. This formulation makes it possible to optimize the regularization parameters for the given spectrum. The Python code is provided for the derivative-and-peak-screened ALS algorithm.
Citations by journals
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1
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Analytical Methods
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Analytical Methods
1 publication, 50%
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Bulletin of the Russian Academy of Sciences: Physics
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Bulletin of the Russian Academy of Sciences: Physics
1 publication, 50%
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1
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Citations by publishers
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1
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Royal Society of Chemistry (RSC)
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Royal Society of Chemistry (RSC)
1 publication, 50%
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Pleiades Publishing
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Pleiades Publishing
1 publication, 50%
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1
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Korepanov V. Baseline Search in Raman Spectroscopy by Modified Tikhonov Regularization with Automatic Choice of Both Parameters // Journal of Physical Chemistry B. 2023. Vol. 127. No. 5. pp. 1287-1290.
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Korepanov V. Baseline Search in Raman Spectroscopy by Modified Tikhonov Regularization with Automatic Choice of Both Parameters // Journal of Physical Chemistry B. 2023. Vol. 127. No. 5. pp. 1287-1290.
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TY - JOUR
DO - 10.1021/acs.jpcb.2c08870
UR - https://doi.org/10.1021%2Facs.jpcb.2c08870
TI - Baseline Search in Raman Spectroscopy by Modified Tikhonov Regularization with Automatic Choice of Both Parameters
T2 - Journal of Physical Chemistry B
AU - Korepanov, Vitaly
PY - 2023
DA - 2023/01/30 00:00:00
PB - American Chemical Society (ACS)
SP - 1287-1290
IS - 5
VL - 127
SN - 1520-6106
SN - 1520-5207
ER -
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@article{2023_Korepanov,
author = {Vitaly Korepanov},
title = {Baseline Search in Raman Spectroscopy by Modified Tikhonov Regularization with Automatic Choice of Both Parameters},
journal = {Journal of Physical Chemistry B},
year = {2023},
volume = {127},
publisher = {American Chemical Society (ACS)},
month = {jan},
url = {https://doi.org/10.1021%2Facs.jpcb.2c08870},
number = {5},
pages = {1287--1290},
doi = {10.1021/acs.jpcb.2c08870}
}
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Korepanov, Vitaly. “Baseline Search in Raman Spectroscopy by Modified Tikhonov Regularization with Automatic Choice of Both Parameters.” Journal of Physical Chemistry B, vol. 127, no. 5, Jan. 2023, pp. 1287-1290. https://doi.org/10.1021%2Facs.jpcb.2c08870.
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