A Method for the Quantitative Analysis of a Key Component in Complex Mixtures Using Raman Spectroscopy Based on Peak Decomposition

Chen, Yunliang; Dai, Liankui

doi:10.2116/analsci.18p486

Cited by 5 publications

(1 citation statement)

References 25 publications

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“…It was constituted with both an MR probe head and a PhAT probe head, and the excitation wavelength was 785 nm. The intensity of Raman characteristic peak of the measured solid is linear with its corresponding content [17] and thus can be used to represent the contents of the two polymorphs. In this work, the characteristic peaks of crystal polymorph I at 1329 cm −1 and crystal polymorph II at 1664 cm −1 were used to in situ monitor the polymorphic transformation.…”

Section: Raman Spectroscopymentioning

confidence: 99%

Theoretical Model and Experimental Investigations on Solution-Mediated Polymorphic Transformation of Theophylline: From Polymorph I to Polymorph II

Zhu

Wang

et al. 2019

Crystals

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In this work, theophylline was selected as the model compound to study and simulate the solution-mediated polymorphic transformation. The polymorph I and polymorph II of theophylline were prepared and fully characterized. Raman and UV spectra methods were carried out to observe the phase transformation of theophylline from polymorph I to polymorph II at different temperatures. The theoretical models, including dissolution model, nucleation model, and growth model, were established to describe and simulate the transformation processes. By combination of experiments and simulations, the controlling steps of the transformation processes were discussed. The effects of temperature and/or solvent on the transformation processes were evaluated. This work can shed light on the polymorphic transformation processes.

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Section: Raman Spectroscopymentioning

confidence: 99%

Theoretical Model and Experimental Investigations on Solution-Mediated Polymorphic Transformation of Theophylline: From Polymorph I to Polymorph II

Zhu

Wang

et al. 2019

Crystals

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Spectral partition correlation based on Voigt function for Raman spectral library search

Zhang

Shang

et al. 2021

Chemometrics and Intelligent Laboratory Systems

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Automated material identification with a Raman spectrometer based on the contribution enhancement of small differences and the adaptive target Raman peak subtraction

et al. 2021

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There is only a small difference in Raman peaks between two materials, but they also represent different molecular materials. Therefore, the accurate identification ability for similar materials with small differences among their Raman peaks plays a key role in Raman spectrometers for material identification. However, the noises, the baseline (i.e., fluorescence backgrounds), and the requirements, such as fast and automated detection, of excellent user experiences cause many difficulties. In this paper, the target Raman peak is directly subtracted from the detected Raman spectrum by the adaptive minimum root mean square error (RMSE) estimation for a residual spectrum. Unlike the usual methods in which the detected Raman peak needs to be first recovered by removing the baseline from its Raman spectrum and then to be compared with the target Raman peak, our method can effectively enhance the contribution of small differences between the detected and the target Raman peak on the residual spectrum so as to make the RMSE of the residual spectrum more sensitive with increasing differences. On the other hand, the obtained RMSE of the residual spectrum only has a small change for the detected Raman spectrum with various baselines. So the common criteria (i.e., the third-order polynomials describing RMSE) to identify the detected Raman spectrum with various baselines and the target Raman spectrum is presented. Simulation results show that the small difference, where there is only an additional small Raman peak as low as 1/25 of the maximum peak height, can also be accurately identified. Experiments also demonstrate that similar materials can be accurately identified, whereas some commercial Raman spectrometers fail to identify them. Our method effectively deals with the problem in which the error of the complex baseline correction causes erroneous judgement in Raman spectrometers for material identification.

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A Method for the Quantitative Analysis of a Key Component in Complex Mixtures Using Raman Spectroscopy Based on Peak Decomposition

Cited by 5 publications

References 25 publications

Theoretical Model and Experimental Investigations on Solution-Mediated Polymorphic Transformation of Theophylline: From Polymorph I to Polymorph II

Theoretical Model and Experimental Investigations on Solution-Mediated Polymorphic Transformation of Theophylline: From Polymorph I to Polymorph II

Spectral partition correlation based on Voigt function for Raman spectral library search

Automated material identification with a Raman spectrometer based on the contribution enhancement of small differences and the adaptive target Raman peak subtraction

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