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On Selecting a Suitable Spectral Matching Method for Automated Analytical Applications of Raman Spectroscopy
Open accessAbstract
Raman spectra are molecular structure-specific and hence are employed in applications requiring chemical identification. The advent of efficient handheld and smartphone-based Raman instruments is promoting widespread applications of the technique, which often involve less trained end users. Software modules that enable spectral library searches based on spectral pattern matching is an essential part of such applications. The Raman spectrum recorded by end users will naturally have varying levels of signal to noise (SN), baseline fluctuations, etc., depending on the sample environment. Further, in biological, forensic, food, pharmaceuticals, etc., fields where a vast amount of Raman spectral data is generated, careful removal of background is often impossible. In other words, a 100% match between the library spectrum and user input cannot be often guaranteed or expected. Often, such influences are discounted upon developing mathematical methods for general applications. In this manuscript, we carefully examine how such effects would determine the results of spectral similarity-based library search. We show that several popular mathematical spectral matching approaches give incorrect results under the influence of small changes in the baseline and/or the noise. We also discuss the points to be carefully considered while generating a spectral library. We believe our results will be a guiding note for developing applications of Raman spectroscopy that uses a standard spectral library and mathematical spectral matching.
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“we started with applying the classic library matching algorithms in FTIR and Raman analysis but found them not so compatible with narrow-band SRS hyperspectral analysis”
From Rapid single-particle chemical imaging of nanoplastics by SRS microscopy (2024) · cites this paper as [42]
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The applications of Raman spectroscopy in food science
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Analytical applications of Raman spectroscopy
Kudelski, A. (2008) · Talanta · doi:10.1016/j.talanta.2008.02.042 · Cited by 475
A Decade of Raman Spectroscopy in Art and Archaeology
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A comparative study of point-to-point algorithms for matching spectra
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Rapid single-particle chemical imaging of nanoplastics by SRS microscopy
Qian, N., Gao, X., Lang, X., Deng, H., Bratu, T. M., Chen, Q., Stapleton, P., Yan, B., & Min, W. (2024) · Proceedings of the National Academy of Sciences · doi:10.1073/pnas.2300582121 · Cited by 467
Wang, Z., Li, Y., Zhai, J., Yang, S., Sun, B., & Liang, P. (2024) · Talanta · doi:10.1016/j.talanta.2024.126138 · Cited by 55
Metadata
- Authors
- Samuel, A. Z., Mukojima, R., Horii, S., Ando, M., Egashira, S., Nakashima, T., Iwatsuki, M., & Takeyama, H.
- Affiliations
- Waseda University (JP)
- Ōmura Satoshi Memorial Institute (JP)
- Corresponding author
- Samuel, Ashok Zachariah
- Takeyama, Haruko
- ORCID
- Venue
- ACS Omega
- Publisher
- American Chemical Society (ACS)
- Published
- 2021-01-11
- Volume
- 6
- Issue
- 3
- Pages
- 2060-2065
- ISSN
- 2470-1343 (ISSN-L)
- PMC
- PMC7841937
- OpenAlex
- W3120367488
- Cited by
- 70
- References
- 19
- Citations by year
- 2026: 20 · 2025: 18 · 2024: 14 · 2023: 9 · 2022: 4 · 2021: 5
- FWCI
- 3.63
- Type
- journal article
- Language
- en
- Open access
- gold
- doi.org
- Licence
- Locations
- ACS Omega (publishedVersion, cc-by-nc-nd)
- PubMed Central (publishedVersion)
- PubMed (publishedVersion)
- DOAJ (DOAJ: Directory of Open Access Journals) (submittedVersion, cc-by-sa)
- Funders
- Ministry of Education, Culture, Sports, Science and Technology (17H06158)
- Topics
- Life Sciences › Biochemistry, Genetics and Molecular Biology › Biophysics › Spectroscopy Techniques in Biomedical and Chemical Research
- Physical Sciences › Chemistry › Analytical Chemistry › Spectroscopy and Chemometric Analyses
- Social Sciences › Arts and Humanities › Archeology (arts and humanities) › Cultural Heritage Materials Analysis
- Keywords
- Raman spectroscopy, spectral matching, spectral library search, spectral similarity, baseline fluctuation, signal-to-noise ratio, spectral library construction
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- Samuel, A. Z., Mukojima, R., Horii, S., Ando, M., Egashira, S., Nakashima, T., Iwatsuki, M., & Takeyama, H. (2021). On Selecting a Suitable Spectral Matching Method for Automated Analytical Applications of Raman Spectroscopy. ACS Omega. https://doi.org/10.1021/acsomega.0c05041
