Current and future research directions in computer-aided near-infrared spectroscopy: A perspective

Beć, Krzysztof B.; Grabska, Justyna; Huck, Christian W.

doi:10.1016/j.saa.2021.119625

Cited by 29 publications

(7 citation statements)

References 81 publications

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“…The transformation to normal coordinates Q leading to the diagonal force constant matrix K and normal mode vectors d µ (see equation ( 5)) is a standard procedure in modern quantum chemistry packages calculating vibrational frequencies, providing access to important electronic structure information of a molecule and the motion of its atoms for each of the N vib vibrations [36][37][38]. Therefore, vibrational frequencies and related force constants have become a popular measure of bond strength.…”

Section: The Wilson Gf Formalismmentioning

confidence: 99%

Local mode analysis of characteristic vibrational coupling in nucleobases and Watson–Crick base pairs of DNA

Quintano¹,

Delgado²,

Moura³

et al. 2022

Electron. Struct.

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Two-dimensional infrared spectroscopy has reported highly delocalized in-plane base vibrations in the ﬁngerprint region of nucleotide monophosphates, suggesting the involvement of base pair C=O and C=C ring bonds and considerable interaction between C=O bond stretches. The high delocalization results in congested vibrational spectra, which complicates the assignment of the peaks. This congestion also extends to Watson-Crick base pairs. We applied in this work the characterization of normal mode procedure, a special feature of our local mode analysis, and could for the ﬁrst time identify the C=O and C=C bonds being engaged in base pare coupling and quantify their contribution to each of the delocalized ﬁngerprint vibration. In addition, a detailed and quantitative description of the hydrogen bonds involved in the Watson-Crick base pairs was provided. Based on the results of this study, we developed a new protocol to elucidate on the assignment of bands in the vibrational spectra of nucleic acids by probing the vibrational space for speciﬁc interactions between functional groups prior to and upon base pairing. This protocol will aid to ﬁll the gap between DNA structural information and vibrational spectroscopy experiments by facilitating the interpretation of spectra on a quantitative basis.

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Section: The Wilson Gf Formalismmentioning

confidence: 99%

Local mode analysis of characteristic vibrational coupling in nucleobases and Watson–Crick base pairs of DNA

Quintano¹,

Delgado²,

Moura³

et al. 2022

Electron. Struct.

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“…2 Recently, with the continuous progress in spectral technologies, near infrared reectance (NIR) spectral analysis has become a popular tool adopted in many elds, such as agriculture, [3][4][5] medicine, 6 petrochemical industry, 7 life sciences, [8][9][10] and environmental sciences. 11 In particular, it is extensively used in the latest advances, such as computer technology, 12 spectral technology, [13][14][15] chemometrics, 16,17 and other disciplines.…”

Section: Introductionmentioning

confidence: 99%

Rapid detection of chemical oxygen demand, pH value, total nitrogen, total phosphorus, and ammonia nitrogen in biogas slurry by near infrared spectroscopy

Qiu¹,

Guo²,

Xue³

et al. 2023

Anal. Methods

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“…Near‐infrared (NIR) spectroscopy is a technique that collects the chemical and physical information of a sample in the NIR absorption band and uses chemometrics to establish a mathematical model to extract its characteristic information for the purpose of rapid identification of the sample or rapid determination of the component content [9]. The acquisition of NIR spectra does not require pretreatment of samples and is a rapid, nondestructive, and easy to operate analytical technique, which has obvious advantages for improving the lag in quality control of herbal medicines [10].…”

Section: Introductionmentioning

confidence: 99%

Rapid quality assessment of Gentianae Macrophyllae Radix based on near‐infrared spectroscopy and capillary electrophoresis

et al. 2023

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The aim of this study was to establish a rapid quality assessment method for Gentianae Macrophyllae Radix (RGM) using near-infrared (NIR) spectra combined with chemometric analysis. The NIR spectra were acquired using an integrating sphere diffuse reflectance module, using air as the reference. Capillary electrophoresis (CE) analyses were performed on a model P/ACE MDQ Plus system. Partial least squares-discriminant analysis qualitative model was developed to distinguish different species of RGM samples, and the prediction accuracy for all samples was 91%. The CE response values at each retention time were predicted by building a partial least squares regression (PLSR) calibration model with the CE data set as the Y matrix and the NIR spectra data set as the X matrix. The converted CE fingerprints basically match the real ones, and the six main peaks can be accurately predicted. Transforming NIR spectra fingerprints into the form of CE fingerprints increases its interpretability and more intuitively demonstrates the components that cause diversity among samples of different species and origins. Loganic acid, gentiopicroside, and roburic acid were considered quality indicators of RGM and calibration models were built using PLSR algorithm. The developed models gave root mean square error of prediction of 0.2592% for loganic acid, 0.5341% for gentiopicroside, and 0.0846% for roburic acid. The overall results demonstrate that the rapid quality assessment system can be used for quality control of RGM.

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Current and future research directions in computer-aided near-infrared spectroscopy: A perspective

Cited by 29 publications

References 81 publications

Local mode analysis of characteristic vibrational coupling in nucleobases and Watson–Crick base pairs of DNA

Local mode analysis of characteristic vibrational coupling in nucleobases and Watson–Crick base pairs of DNA

Rapid detection of chemical oxygen demand, pH value, total nitrogen, total phosphorus, and ammonia nitrogen in biogas slurry by near infrared spectroscopy

Rapid quality assessment of Gentianae Macrophyllae Radix based on near‐infrared spectroscopy and capillary electrophoresis

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