Multivariate figures of merit (FOM) investigation on the effect of instrument parameters on a Fourier transform-near infrared spectroscopy (FT-NIRS) based content uniformity method on core tablets

Doddridge, Greg D.; Shi, Zhenqi

doi:10.1016/j.jpba.2014.10.019

Cited by 7 publications

(5 citation statements)

References 27 publications

(34 reference statements)

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“…The iPLS and siPLS models were built from the best preprocessing of PLS models. For iPLS models, the infrared spectrum was split into 8, 16, 32, and 64 intervals, and the siPLS models were built in the auto mode and split into 32 and 64 intervals 14,22,26,27 …”

Section: Methodsmentioning

confidence: 99%

“…The current challenge is to define the applicability standards in order to extend the scanning area and probe mobility without generating a significant impact on the signal‐to‐noise ratio. Due to tobacco's complexity, with broad and overlapping bands, chemometrics (i.e., mathematical models) must be used to decompose raw spectra, extract the relevant information, and correlate the spectra data with tobacco content 22 …”

Section: Introductionmentioning

confidence: 99%

“…Due to tobacco's complexity, with broad and overlapping bands, chemometrics (i.e., mathematical models) must be used to decompose raw spectra, extract the relevant information, and correlate the spectra data with tobacco content. 22 Therefore, this study aims to develop, evaluate, and optimize the application of the NIR autosampler device equipped with a fiber-optic probe along with chemometric methods for the rapid quantification of routine chemical constituents in tobacco such as total alkaloids, reducing sugars, nitrate, and ammonia.…”

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confidence: 99%

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Rapid quantification of constituents in tobacco by NIR fiber‐optic probe

Zimmer

Santos

Teixeira

et al. 2020

Journal of Chemometrics

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This study aims to develop, evaluate, and optimize the application of nearinfrared spectroscopy (NIR) autosampler device equipped with a fiber-optic probe associated with chemometric methods for the fast quantification of routine chemical constituents such as total alkaloids, reducing sugars, nitrate, and ammonia in tobacco. For this purpose, an NIR autosampler device with capacity for 40 samples was used. The spectra were collected in the range of 950 to 2,500 nm, with three spins on the sample, a 3.0-cm 2 sample scanning area, and 2.0 ± 0.2 mm distance between the fiber-optic probe and the sample. Four partial least-squares (PLS) models were developed, and different preprocessing methods were investigated. The predicted results were compared with those obtained from the reference method (continuous-flow analysis), and root mean square error of prediction values of 0.31%, 1.27%, 0.47%, and 0.026% were obtained for total alkaloids, reducing sugars, nitrate, and ammonia, respectively. The proposed method performed well for the analysis of total alkaloids and reducing sugars with an appropriate goodness-of-fit and fair precision. In conclusion, considering the performance of the regression models and the associated environmental and economic advantages, the application of NIR spectrometer autosampler device equipped with a fiber-optic probe associated with a PLS and synergy interval PLS algorithms cannot replace the reference method, but it is a promising tool for tobacco monitoring. K E Y W O R D S chemometrics, fiber-optic probe, NIR autosampler, tobacco 1 | INTRODUCTION Tobacco quality is influenced by the tobacco type, environmental conditions, agricultural practices, and leaf ripeness. During their growth and curing processes, tobacco plants undergo into a series of physiological and metabolic processes. Change in the metabolites can modify the leaf characteristics and consequently affect the chemical composition and organoleptic characteristics in tobacco smoke. 1-3 There are several types of tobacco such as flue-cured Virginia, 1,2 air-cured Burley, 1,2 sun-cured Oriental, 1 air-cured Maryland, 1 and air-cured Dark. 4 Among these, the main ones produced in Brazil are flue-cured Virginia and air-cured Burley. 5,6 Alkaloids, sugars, reducing sugars, nitrate, and nitrogen

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Section: Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

mentioning

confidence: 99%

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Rapid quantification of constituents in tobacco by NIR fiber‐optic probe

Zimmer

Santos

Teixeira

et al. 2020

Journal of Chemometrics

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“…For instance, the strong infrared absorption of water (H 2 O) always severely interferes the spectroscopic detection and limits the scope of applications whilst Raman spectroscopy is insensitive to water. Therefore, for chip-scale spectrometer, NIR and Raman (800~2500 nm) and their combination spectroscopies are well competent for realizing the high-efficiency chemical detection in a great variety of complicated industrial scenarios 54 – 59 .…”

Section: Application-oriented Analysis Of Integrated Spectrometersmentioning

confidence: 99%

Advances in cost-effective integrated spectrometers

et al. 2022

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The proliferation of Internet-of-Things has promoted a wide variety of emerging applications that require compact, lightweight, and low-cost optical spectrometers. While substantial progresses have been made in the miniaturization of spectrometers, most of them are with a major focus on the technical side but tend to feature a lower technology readiness level for manufacturability. More importantly, in spite of the advancement in miniaturized spectrometers, their performance and the metrics of real-life applications have seldomly been connected but are highly important. This review paper shows the market trend for chip-scale spectrometers and analyzes the key metrics that are required to adopt miniaturized spectrometers in real-life applications. Recent progress addressing the challenges of miniaturization of spectrometers is summarized, paying a special attention to the CMOS-compatible fabrication platform that shows a clear pathway to massive production. Insights for ways forward are also presented.

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“…The list of VIP variables and the coefficient prediction capability Q 2 , described in the Appendix, are obtained from rounds of cross-validation and have confidence intervals from Jack-knifing estimate. As the objective of this study is not to validate a new method, all other additional figures of merit that are generally used for various quantitative studies and comparisons with established techniques like limits of detection and quantification, root mean square, bias, sensibility and sensitivity, and curve ROC [48][49][50] were not discussed in this article.…”

Section: Univariate and Multivariate Statistical Approaches: Revealinmentioning

confidence: 99%

Statistical strategies to reveal potential vibrational markers forin vivoanalysis by confocal Raman spectroscopy

et al. 2016

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The analysis of biological systems by spectroscopic techniques involves the evaluation of hundreds to thousands of variables. Hence, different statistical approaches are used to elucidate regions that discriminate classes of samples and to propose new vibrational markers for explaining various phenomena like disease monitoring, mechanisms of action of drugs, food, and so on. However, the technical statistics are not always widely discussed in applied sciences. In this context, this work presents a detailed discussion including the various steps necessary for proper statistical analysis. It includes univariate parametric and nonparametric tests, as well as multivariate unsupervised and supervised approaches. The main objective of this study is to promote proper understanding of the application of various statistical tools in these spectroscopic methods used for the analysis of biological samples. The discussion of these methods is performed on a set of in vivo confocal Raman spectra of human skin analysis that aims to identify skin aging markers. In the Appendix, a complete routine of data analysis is executed in a free software that can be used by the scientific community involved in these studies.

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Multivariate figures of merit (FOM) investigation on the effect of instrument parameters on a Fourier transform-near infrared spectroscopy (FT-NIRS) based content uniformity method on core tablets

Cited by 7 publications

References 27 publications

Rapid quantification of constituents in tobacco by NIR fiber‐optic probe

Rapid quantification of constituents in tobacco by NIR fiber‐optic probe

Advances in cost-effective integrated spectrometers

Statistical strategies to reveal potential vibrational markers forin vivoanalysis by confocal Raman spectroscopy

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