Second Derivative Infrared Spectroscopy
Abstract
The analysis of trace gases by infrared spectroscopy is enhanced by computing the second derivative of the spectrum. The peak maxima are increased for sharp bands while contributions from broad, structureless, continua are reduced. For weak absorbers the peak maxima are linear in concentration. The advantages of second derivative infrared spectroscopy in trace gas analysis are illustrated, and an algorithm is described for numerical differentiation of a digitized infrared spectrum.
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Second derivative analysis of FTIR absorption spectra resolved overlapping bands, removed baseline errors, identified small adjacent bands, and enabled quantitative analysis.
“Second derivatives resolved the overlapping bands in the raw spectra, removed the baseline errors and lead to the identification of small and adjacent absorption bands and enabled quantitative analysis [26,49].”
From Biomolecular transitions and lipid accumulation in green microalgae monitored by FTIR and Raman analysis (2020) · cites this paper as [49]
Cites
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Determination of Reaction Rates by the Use of Cubic Spline Interpolation
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Rieppo, L., Saarakkala, S., Närhi, T., Helminen, H. J., Jurvelin, J. S., & Rieppo, J. (2012) · Osteoarthritis and Cartilage · doi:10.1016/j.joca.2012.01.010 · Cited by 254 · see citing works
Grace, C. E. E., Lakshmi, P. K., Meenakshi, S., Vaidyanathan, S., Srisudha, S., & Mary, M. B. (2020) · Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy · doi:10.1016/j.saa.2019.117382 · Cited by 104 · see citing works
Esther Elizabeth Grace, C., Briget Mary, M., Vaidyanathan, S., & Srisudha, S. (2022) · Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy · doi:10.1016/j.saa.2021.120830 · Cited by 21 · see citing works
- Authors
- Whitbeck, M. R.
- Affiliations
- General Motors (United States) (US)
- Corresponding author
- Whitbeck, Michael R.
- Venue
- Applied Spectroscopy
- Publisher
- SAGE Publications
- Published
- 1981-01
- Volume
- 35
- Issue
- 1
- Pages
- 93-95
- ISSN
- 0003-7028 (ISSN-L)
- 1943-3530
- OpenAlex
- W2087177336
- Cited by
- 57
- References
- 3
- Citations by year
- 2025: 4 · 2024: 3 · 2023: 2 · 2022: 9 · 2021: 5 · 2020: 2 · 2019: 4 · 2017: 3 · 2016: 2 · 2015: 1 · 2014: 1 · 2012: 2
- FWCI
- 1.02
- Type
- journal article
- Language
- en
- Open access
- closed
- Locations
- Applied Spectroscopy (publishedVersion)
- Topics
- Physical Sciences › Chemistry › Spectroscopy › Spectroscopy and Laser Applications
- Physical Sciences › Chemistry › Analytical Chemistry › Spectroscopy and Chemometric Analyses
- Life Sciences › Biochemistry, Genetics and Molecular Biology › Biophysics › Spectroscopy Techniques in Biomedical and Chemical Research
- Keywords
- second derivative infrared spectroscopy, trace gas analysis, numerical differentiation, continuum subtraction
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Confidence bands are shown only for fields calibrated on our annotated test set. None is calibrated yet, so no band is shown.
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