Extended multiplicative signal correction and spectral interference subtraction: New preprocessing methods for near infrared spectroscopy
Abstract
Near infrared (NIR) spectroscopy spectra can be converted mathematically to precise quantitative information of chemical and physical nature by multivariate calibration. This makes NIR analysis useful for a variety of "difficult" sample types (powders, slurries), more or less without any sample preparation. The paper emphasizes the importance of using prior knowledge for spectral preprocessing of spectral data prior to the linear multivariate calibration modelling. Two new preprocessing methods are presented: extended multiplicative signal correction (EMSC) for elimination of uncontrollable path length or scattering effects, and spectral interference subtraction (SIS) for elimination of known spectral interferences. Determination of toluene in mixtures with benzene and xylene from NIR spectra with gross simulated light scattering effects is used for illustration.
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The faint and/or overlapping overtone bands created from fundamental MIR bands, spectral interferences of water, and overall dynamic nature of bioreactions make on-line chemometric calibration models of NIR spectra complex.
“This is because the faint and/or overlapping overtone bands created from fundamental MIR bands, spectral interferences of water [51], and overall dynamic nature of bioreactions.”
From Microalgal process-monitoring based on high-selectivity spectroscopy tools: status and future perspectives (2018) · cites this paper as [51]
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Self-citationThe multivariate calibration problem in chemistry solved by the PLS method
Wold, S., Martens, H., & Wold, H. (1983) · Lecture notes in mathematics · doi:10.1007/bfb0062108 · Cited by 1,185 · see citing works
Self-citationA Pathlength Correction Method for Near-Infrared Spectroscopy
Miller, C. E., & Næs, T. (1990) · Applied Spectroscopy · doi:10.1366/0003702904087046 · Cited by 23 · see citing works
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- Authors
- Martens, H., & Stark, E.
- Corresponding author
- Martens, Harald
- ORCID
- Martens, Harald
- Venue
- Journal of Pharmaceutical and Biomedical Analysis
- Publisher
- Elsevier BV
- Published
- 1991-01
- Volume
- 9
- Issue
- 8
- Pages
- 625-635
- ISSN
- 0731-7085 (ISSN-L)
- OpenAlex
- W2058075292
- Cited by
- 515
- References
- 3
- Citations by year
- 2026: 24 · 2025: 29 · 2024: 26 · 2023: 26 · 2022: 41 · 2021: 39 · 2020: 46 · 2019: 25 · 2018: 26 · 2017: 20 · 2016: 16 · 2015: 24 · 2014: 21 · 2013: 19 · 2012: 16
- FWCI
- 3.01
- Type
- journal article
- Language
- en
- Open access
- closed
- Locations
- Journal of Pharmaceutical and Biomedical Analysis (publishedVersion)
- PubMed (publishedVersion)
- Topics
- Physical Sciences › Chemistry › Analytical Chemistry › Spectroscopy and Chemometric Analyses
- Life Sciences › Biochemistry, Genetics and Molecular Biology › Biophysics › Spectroscopy Techniques in Biomedical and Chemical Research
- Health Sciences › Medicine › Radiology, Nuclear Medicine and Imaging › Optical Imaging and Spectroscopy Techniques
- Keywords
- spectral preprocessing, near-infrared spectroscopy, light scattering correction, path length correction, multivariate calibration
- MeSH terms
- Calibration, Data Interpretation, Statistical, Fiber Optic Technology, Models, Chemical, Spectrophotometry, Infrared, Spectrum Analysis, Subtraction Technique, Multivariate Analysis
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