Quantitative analysis based on spectral shape deformation: A review of the theory and its applications

Chen, Zeng-Ping; Xiong, Shun; Zuo, Qiting; Shi, Cai‐Xia

doi:10.1002/cem.2913

Cited by 14 publications

(7 citation statements)

References 50 publications

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“…Then, Equation can be rewritten as follows:

x_{i} bold= p_{i}^{*} \cdot ((), r_{R, i} \cdot ∆ bolds bold+ s_{SS}) bold+ d_{i} bold, i bold= 1, 2, \dots, N .

Here,

p_{i}^{*} bold= p_{i} \cdot c_{i}

; ∆ s = s RS − s SS . Obviously, Equation complies with the spectral shape deformation quantitative theory―SSD (for detailed information on the SSD theory, readers please refer to Supporting Information or Chen et al and Jin et al and Hu et al and Du et al). Therefore, the multiplicative parameter vector p (

boldp = ([];;; p_{1}^{bold*} p_{2}^{bold*} \dots p_{N}^{bold*})

) for the N calibration samples can be estimated out by the modified optical path length estimation and correction method .…”

Section: Quantification Of Propranolol Enantiomers By Mass Spectrometmentioning

confidence: 75%

“…In this contribution, the mass spectrometric technique for the quantification of chiral compounds based on chemical derivatization was seamlessly integrated with latest developed spectroscopic quantitative theory (ie, the spectral shape deformation quantitative theory) to establish a simple but effective strategy for accurate and precise determination of chiral compounds. The performance of the proposed strategy was tested on the quantification of R‐propranolol in propranolol tablets.…”

Section: Introductionmentioning

confidence: 99%

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Quantification of enantiomers by mass spectrometry based on chemical derivatization and spectral shape deformation quantitative theory

et al. 2019

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A facile mass spectrometric kinetic method for quantitative analysis of chiral compounds was developed by integrating mass spectrometry based on chemical derivatization and the spectral shape deformation quantitative theory. Chemical derivatization was employed to introduce diastereomeric environments to the chiral compounds of interest, resulting in different abundance distribution patterns of fragment ions of the derivatization products of enantiomers in mass spectrometry.The quantitative information of the chiral compounds of interest was extracted from complex mass spectral data by an advanced calibration model derived based on the spectral shape deformation quantitative theory. The performance of the proposed method was tested on the quantitative analysis of R-propranolol in propranolol tablets. Experimental results demonstrated that it could achieve accurate and precise concentration ratio predictions for R-propranolol with an average relative predictive error (ARPE) of about 4%, considerably better than the corresponding results of the mass spectrometric method based on chemical derivatization and the univariate ratiometric model (ARPE: about 12%). The limit of detection (LOD) and limit of quantification (LOQ) of the proposed method for the concentration ratio of R-propranolol were estimated to be 1.5% and 6.0%, respectively. The proposed method is complementary to the existing methods designed for the quantification of enantiomers such as the Cooks kinetic method.

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“…Then, Equation can be rewritten as follows:

x_{i} bold= p_{i}^{*} \cdot ((), r_{R, i} \cdot ∆ bolds bold+ s_{SS}) bold+ d_{i} bold, i bold= 1, 2, \dots, N .

Here,

p_{i}^{*} bold= p_{i} \cdot c_{i}

boldp = ([];;; p_{1}^{bold*} p_{2}^{bold*} \dots p_{N}^{bold*})

) for the N calibration samples can be estimated out by the modified optical path length estimation and correction method .…”

Section: Quantification Of Propranolol Enantiomers By Mass Spectrometmentioning

confidence: 75%

Section: Introductionmentioning

confidence: 99%

Quantification of enantiomers by mass spectrometry based on chemical derivatization and spectral shape deformation quantitative theory

et al. 2019

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“…Among all the available methods, the PLS regression has been used most widely for the analysis of NIR spectral data [18,22]. The biggest problem with PLS methods is that the spectrum property relationship is supposed to be linear.…”

Section: Discussionmentioning

confidence: 99%

Glucose concentration monitoring using near-infrared spectrum of spent dialysis fluid in hemodialysis patients

et al. 2020

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Introduction/Objective. Diabetic nephropathy leading to end-stage renal disease is a major health problem worldwide. Hemodialysis treatment is associated with glycemia variations. Diabetic patients on hemodialysis might benefit from a noninvasive online glycemia monitoring system. The aim of this study was to assess the glucose concentration from the matrix of the spent dialysate fluid using Near infrared (NIR) Spectroscopy. Methods. Blood samples and spent dialysate have been collected in the 15th minute of the hemodialysis treatment from 15 patients. The spent dialysis fluid has been characterized by a NIR spectrometer in the range of 900-1300 nm. In order to apply the artificial neural network (ANN) and train it, the MATLNFTOOL program was used. The testing and training of the ANN were executed using the NIR spectrum of the spent dialysis fluid as input, and the glucose concentration as output. Results. A significant correlation in excess of 93% between the NIR spectrum of the spent dialysate and the blood glucose concentration (3-9 mmol/l) has been found. Conclusions. NIR spectroscopy is a noninvasive and reliable method of glycemia monitoring which can be used in maintenance hemodialysis patients.

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“…Generally, internal standards are adopted to mitigate the influence of poor reproducibility of SERS measurements, and hence to improve the accuracy and precision of quantitative SERS assays. [14][15][16] Since TMT is a ratiometric SERS probe, the combination of TMT with the recently developed spectral shape deformation quantitative theory 17 can effectively solve the problem of poor reproducibility without the use of internal standards.…”

Section: Introductionmentioning

confidence: 99%

Quantification of Cadmium in Rice by Surface-enhanced Raman Spectroscopy Based on a Ratiometric Indicator and Conical Holed Enhancing Substrates

Zuo

Chen

et al. 2018

ANAL. SCI.

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A surface-enhanced Raman spectroscopy (SERS) based method was developed for the quantification of Cd 2+ in rice. Gold nano-particles (AuNPs) modified with trimercaptotriazine served as a ratiometric SERS probe for the detection of Cd 2+. A conical holed substrate was used to further enhance SERS signals, and hence to improve the sensitivity. A calibration model based on the spectral shape deformation quantitative theory was employed to mitigate the influence of variations in the number and distribution of "hot spots". The proposed SERS method was applied to quantitative analysis of Cd 2+ in three types of rice, and achieved satisfactory quantitative results with accuracy comparable to that of the reference method-inductively coupled plasma mass spectrometry. The limit of detection of the proposed method was estimated to be 8 μg kg-1. The proposed SERS method has the potential to become a fast screening method for the detection of Cd 2+ in rice.

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Quantitative analysis based on spectral shape deformation: A review of the theory and its applications

Cited by 14 publications

References 50 publications

Quantification of enantiomers by mass spectrometry based on chemical derivatization and spectral shape deformation quantitative theory

Quantification of enantiomers by mass spectrometry based on chemical derivatization and spectral shape deformation quantitative theory

Glucose concentration monitoring using near-infrared spectrum of spent dialysis fluid in hemodialysis patients

Quantification of Cadmium in Rice by Surface-enhanced Raman Spectroscopy Based on a Ratiometric Indicator and Conical Holed Enhancing Substrates

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