Multivariate Estimation between Mid and Near-Infrared Spectra of Hexafluoroisopropanol-Water Mixtures

Zhang, Liping; Noda, Isao; Czarnik-Matusewicz, Bogusława; Wu, Yuqing

doi:10.2116/analsci.23.901

Cited by 8 publications

(8 citation statements)

References 19 publications

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“…Plotting the predicted spectra versus the measured reference spectra was a convenient way to illustrate the validity of such a prediction. 39 Figure 4 shows the predicted NIR spectra based on Model I and the corresponding measured spectra of (a) HDPE, (b) LLDPE, and (c) LDPE in the temperature range from 35 to 135 8C. The two corresponding spectra at each temperature are very close to each other, especially with an absorption band around 4253 cm À1 at 358C.…”

Section: Resultsmentioning

confidence: 79%

“…Building and Validation of the PLS-2 Regression Models. As discussed in our previous work, [39][40][41] it often becomes possible to predict the absorbance values of one set of spectra from the other by using partial least squares multivariate regression models. We call this operation spectral inter-conversion.…”

Section: Resultsmentioning

confidence: 99%

“…37 Despite the promising success in the quality prediction (e.g., component prediction), relatively little has been reported on the joint application of the multiple spectral measurement, and especially the inter-conversion of thus-obtained spectral data, for the discrimination of the obscure NIR spectral bands of complex macromolecules. [38][39][40][41] In our previous reports, we explored the joint application of mid-IR and NIR combined with PLS on the multivariate estimation between mid-IR and NIR spectra for hexafluoroisopropanol-water mixtures. The power of this approach is demonstrated in successfully discerning generally weak and highly overlapped NIR spectral bands.…”

Section: Figmentioning

confidence: 99%

“…The power of this approach is demonstrated in successfully discerning generally weak and highly overlapped NIR spectral bands. 39 The thermally induced changes in the weak interaction of PNiPAM are also estimated by the spectral inter-conversion scheme. 40,41 In this study, we identify the bands due to the orthorhombic, amorphous, and hexagonal phases by measuring the NIR spectra of thermally treated PE samples as well as the polarized NIR spectra of uniaxially oriented PE.…”

Section: Figmentioning

confidence: 99%

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Spectral Inter-Conversion Analysis of Conformational Defects in Polyethylene Crystals

et al. 2011

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Conformational discrimination of polyethylene crystals during a heating process was carried out using a novel spectral inter-conversion analysis based on the combination of near-infrared (NIR) and mid-infrared (mid-IR) spectroscopy. Two mid-IR and two NIR spectral ranges relating to different conformational sequences were explored at 710-752 cm À1 and 4300-4362 cm À1 (corresponding to the orthorhombic), and 1328-1374 cm À1 (relating to the defect) and 4235-4295 cm À1 (corresponding to the unconfirmed conformation). Five partial least squares-2 (PLS-2) models were built based on these four infrared spectral ranges and were used to make the basis for spectral inter-conversion analysis. By comparing the conformational disordering induced by thermal stimulus, the attribution of an obscure NIR band at 4265 cm À1 was confirmed. The temperature dependency of the band at 4265 cm À1 in the NIR range was very similar to that of the bands at 1368, 1353, and 1341 cm À1 in the mid-IR range, indicating they had a common spectral origin. The band intensity at 4265 cm À1 was also extracted from the predicted spectra and compared with the intensity of the measured spectra. The excellent matching in the trend of intensity changes with temperature further demonstrated the same vibrational origin of the NIR band at 4265 cm À1 with respect to the mid-IR bands at 1368, 1353, and 1341 cm À1. The quantitative comparison of the prediction deviation values between different multivariate spectral models further validate the assignment of the band at 4265 cm À1 to the conformational defect sequence formed in the heating process.

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Section: Resultsmentioning

confidence: 79%

Section: Resultsmentioning

confidence: 99%

Section: Figmentioning

confidence: 99%

Section: Figmentioning

confidence: 99%

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Spectral Inter-Conversion Analysis of Conformational Defects in Polyethylene Crystals

et al. 2011

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“…3,[11][12][13][14][15] Thus, NIR imaging is also very useful for probing thick samples or bulk materials with little or no sample preparation required, even when the sample contains a large volume of water. IR spectra consist of many sharp bands assignable to specific functional groups, and thus, development of IR image is frequently performed by measuring well-defined peak heights or peak areas of spectral bands corresponding to fundamental transitions.…”

Section: Introductionmentioning

confidence: 99%

Recent Progress of Near-Infrared (NIR) Imaging —Development of Novel Instruments and Their Applicability for Practical Situations—

et al. 2014

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The purpose of this review article is to outline the recent progress in near-infrared (NIR) imaging technology with particular emphasis on new instrumentation. Superior features of NIR imaging such as suitability for nondestructive and in-situ analysis, transmission ability, availability of optical fibers, high-speed monitoring and stability are very attractive not only for laboratory-based studies but also for diverse practical applications. In this review, introduction to chemical imaging is described, and then, a comparison among NIR, infrared (IR) and Raman imaging are made. Furthermore, the features of new NIR imaging instruments developed by our research group in collaboration with Yokogawa Electric Corporation and Sumitomo Electric Industries, Ltd. are discussed. Finally, some examples of applications of NIR imaging are introduced. Particularly, the performance and usefulness of the newly-developed imaging devices are demonstrated through their applications to pharmaceutical tablets and polymers.

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Heat-induced phase separation of alkali chloride–HFIP–water mixtures

Takamuku

Kouda

Shimomura

2014

Journal of Molecular Liquids

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Multivariate Estimation between Mid and Near-Infrared Spectra of Hexafluoroisopropanol-Water Mixtures

Cited by 8 publications

References 19 publications

Spectral Inter-Conversion Analysis of Conformational Defects in Polyethylene Crystals

Spectral Inter-Conversion Analysis of Conformational Defects in Polyethylene Crystals

Recent Progress of Near-Infrared (NIR) Imaging —Development of Novel Instruments and Their Applicability for Practical Situations—

Heat-induced phase separation of alkali chloride–HFIP–water mixtures

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