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Standardization of Raman spectra using variable penalty dynamic time warping
- Source :
- Analytical Methods. 13:3414-3423
- Publication Year :
- 2021
- Publisher :
- Royal Society of Chemistry (RSC), 2021.
-
Abstract
- Raman spectroscopy can provide structural fingerprints to identify molecules by means of spectral library searching. However, it is difficult to share the spectral library between different Raman spectrometers because of the nonlinear displacement in Raman shift. In this study, we propose a Raman spectra Standardization method using Variable Penalty dynamic time warping (RS-VPdtw), which can synchronize the nonlinear displacement between spectra acquired with different spectrometers. We have compared the standardization performance of RS-VPdtw and MWFFT on the spectra of 13 real samples acquired with 6 different spectrometers. The mean spectral similarity of RS-VPdtw and MWFFT increased from 0.79 to 0.97 and 0.91 respectively. Results show that RS-VPdtw is significantly better than MWFFT in Raman spectra standardization. The Raman spectra acquired with different spectrometers can be standardized by RS-VPdtw to search the same spectral library, which can avoid the time-consuming and labor-intensive reestablishment of spectral libraries for different spectrometers. This means that RS-VPdtw is a promising and valuable method to solve the spectra standardization problem in large-scale applications of Raman spectroscopy.
- Subjects :
- Dynamic time warping
Materials science
Spectrometer
Standardization
business.industry
General Chemical Engineering
010401 analytical chemistry
General Engineering
02 engineering and technology
Reference Standards
Spectrum Analysis, Raman
021001 nanoscience & nanotechnology
01 natural sciences
Spectral line
Displacement (vector)
0104 chemical sciences
Analytical Chemistry
Nonlinear system
Variable (computer science)
symbols.namesake
Optics
symbols
0210 nano-technology
business
Raman spectroscopy
Subjects
Details
- ISSN :
- 17599679 and 17599660
- Volume :
- 13
- Database :
- OpenAIRE
- Journal :
- Analytical Methods
- Accession number :
- edsair.doi.dedup.....8126f4759735c2ac6cf89522ca631962