Quantum mechanical simulations of near-infrared spectra of biomolecules – Long-chain fatty acids

Beć, Krzysztof B.; Grabska, Justyna

doi:10.1177/0960336018788631

Cited by 3 publications

(3 citation statements)

References 14 publications

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“…The first one, DVPT2, was an effective way to reproduce the entire NIR spectra and proved that the cost-effectiveness of the method is adequate even for biomolecular studies (Ozaki et al, 2017). The accurate reproduction of the NIR lineshapes proved that the approximation of inter-modal anharmonicity, i.e., coupling between vibrational modes, in DVPT2 retains adequate quality even for the molecular systems with an overwhelming number of such couplings; the number of binary combinations surpassed 66,000 for the dimeric molecules of LCFAs (Beć and Grabska, 2018; Grabska et al, 2018). This fact also reflects the exponentially increasing complexity of the NIR spectra with the size of a molecule.…”

Section: Theoretical Near-infrared Spectroscopy–an Overview Of the Emmentioning

confidence: 99%

Breakthrough Potential in Near-Infrared Spectroscopy: Spectra Simulation. A Review of Recent Developments

2019

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Near-infrared (12,500–4,000 cm −1 ; 800–2,500 nm) spectroscopy is the hallmark for one of the most rapidly advancing analytical techniques over the last few decades. Although it is mainly recognized as an analytical tool, near-infrared spectroscopy has also contributed significantly to physical chemistry, e.g., by delivering invaluable data on the anharmonic nature of molecular vibrations or peculiarities of intermolecular interactions. In all these contexts, a major barrier in the form of an intrinsic complexity of near-infrared spectra has been encountered. A large number of overlapping vibrational contributions influenced by anharmonic effects create complex patterns of spectral dependencies, in many cases hindering our comprehension of near-infrared spectra. Quantum mechanical calculations commonly serve as a major support to infrared and Raman studies; conversely, near-infrared spectroscopy has long been hindered in this regard due to practical limitations. Advances in anharmonic theories in hyphenation with ever-growing computer technology have enabled feasible theoretical near-infrared spectroscopy in recent times. Accordingly, a growing number of quantum mechanical investigations aimed at near-infrared region has been witnessed. The present review article summarizes these most recent accomplishments in the emerging field. Applications of generalized approaches, such as vibrational self-consistent field and vibrational second order perturbation theories as well as their derivatives, and dense grid-based studies of vibrational potential, are overviewed. Basic and applied studies are discussed, with special attention paid to the ones which aim at improving analytical spectroscopy. A remarkable potential arises from the growing applicability of anharmonic computations to solving the problems which arise in both basic and analytical near-infrared spectroscopy. This review highlights an increased value of quantum mechanical calculations to near-infrared spectroscopy in relation to other kinds of vibrational spectroscopy.

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Section: Theoretical Near-infrared Spectroscopy–an Overview Of the Emmentioning

confidence: 99%

Breakthrough Potential in Near-Infrared Spectroscopy: Spectra Simulation. A Review of Recent Developments

2019

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“…The nature of IR and NIR spectra differs in a very specific way. 7,8 NIR bands originate from overtone and combination transitions. What matters the most from the point of view of practical interpretation of the spectra, is that the number of individual vibrational contributions in NIR region for any sample significantly surpasses the number of those in IR region.…”

Section: Introductionmentioning

confidence: 99%

Recent advances in modeling vibrational spectra of food adulterants – Theoretical simulation of IR and NIR bands of melamine

Beć

2019

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Food safety may be one of the major concerns of the global society in the forthcoming decades. Analytical vibrational spectroscopy is expected to become a major tool used for controlling the food quality at every stage of its production, storage and delivery. Near-infrared and infrared spectroscopy have rapidly been evolving in analytical applications over the last decades with strong hyphenation to numerical and statistical methods of analysis of complex data, which are known as chemometrics. Analytical spectroscopy has reached a remarkable value for both industrial and institutional laboratories nowadays. However, the routinely used methods of analysis do not attempt to interpret the analysed spectral information in physicochemical sense. Therefore, analytical routines seldom take advantage of the molecular background underlying the properties of analysed sample. In the present article, we review the most recent accomplishments that evidence the progress which may be achieved when that background becomes actually available. We focus on the example of infrared and near-infrared spectra simulation applied to melamine, one of the most infamous food adulterant. This sheds light on the correspondences between infrared and near-infrared region observed earlier in the analytical papers dealing with detection and quantification of melamine in food products.

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“…3 The molecular and vibrational mechanisms explaining these phenomena have been discussed by us previously. 1,4,5 Here, we would like to highlight the fact that the intrinsic convolution of multiple signals as it happens in NIRS is also the source of its strength as rich information about the sample properties is brought within it for chemometric analysis. However, this approach is not able to provide any insight on the physicochemical background which determines the spectral variability which then can be correlated with the sample composition or the precise content.…”

Section: Introductionmentioning

confidence: 99%

Computer simulations of NIR spectra of thymol – Towards linking basic and analytical NIRS

Beć

Grabska

2018

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Analytical near-infrared spectroscopy has been evolving rapidly over the last decades reaching a remarkable value for both industrial and institutional laboratories nowadays. Its growth has been strongly connected to focussed development of the instrumentation and multi-variate analytical methods. Multi-variate analysis gives near-infrared spectroscopy the desired analytical performance level but lacks the ability to provide physical insights into the analysed molecular system. Large amount of information carried in an NIR spectrum is omitted in analytical routines. In the present article, we review the latest accomplishments in cross-field research aimed at connecting the basic and analytical near-infrared spectroscopy. An example of thymol molecule, an important constituent of a traditional herbal medicine Thymi herba, is discussed. The key novelty in this case is computer simulation of NIR spectra which allows gaining better understanding of how spectra forming factors correspond to the partial least squares regression coefficients with special attention paid to the role of intermolecular interactions.

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Quantum mechanical simulations of near-infrared spectra of biomolecules – Long-chain fatty acids

Cited by 3 publications

References 14 publications

Breakthrough Potential in Near-Infrared Spectroscopy: Spectra Simulation. A Review of Recent Developments

Breakthrough Potential in Near-Infrared Spectroscopy: Spectra Simulation. A Review of Recent Developments

Recent advances in modeling vibrational spectra of food adulterants – Theoretical simulation of IR and NIR bands of melamine

Computer simulations of NIR spectra of thymol – Towards linking basic and analytical NIRS

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