Computational Spectroscopy: Methods, Experiments and Applications


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Get In-Stock Alert. Delivery not available. Pickup not available. About This Item We aim to show you accurate product information. Manufacturers, suppliers and others provide what you see here, and we have not verified it. See our disclaimer. Specifications Publisher Wiley. Customer Reviews. Write a review. See any care plans, options and policies that may be associated with this product. Email address. Please enter a valid email address. Walmart Services. As it was well-explained throughout this review so far, biomolecules are complex systems which prove to be a particular challenge for theoretical NIRS.

It is, therefore, of high importance to advance toward efficient NIR simulations of biomolecules. Among the major kinds of biomolecules, long-chain fatty acids LCFAs have the advantage of forming better-defined structures, due to the tendency of carboxyl groups to form cyclic dimers strongly stabilized through dual hydrogen-bond see section Investigations of Intermolecular Interactions. LCFAs feature protracted aliphatic chains 13—22 carbons ; those most commonly appearing e. They exist in all kinds of biological matter, either as the constituents of lipids or as free fatty acids FFAs.

They are the second energy source of the animal body and are also part of the chemical composition of several vegetable oils Zielinska, For these reasons, the relevancy of these biomolecules in the context of NIRS is very high. Hence, LCFA molecules suited as perfect objects for the breakthrough study as reported recently by Grabska et al.

These examinations were aimed at providing an in-depth explanation of the spectral origins, their relationships to the chemical structure, in particular the impact of alkyl chain's saturation, as well as deeper insights into anharmonicity of the most important vibrational modes in these molecules Grabska et al.

Two separate computational approaches were used in this study. 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. The accurate reproduction of the NIR lineshapes proved that the approximation of inter-modal anharmonicity, i. This fact also reflects the exponentially increasing complexity of the NIR spectra with the size of a molecule. The resulting combination band overlay creates substantial difficulty in elucidating certain spectra-forming factors and comparing specific features, e.

For this reason, Grabska et al. These maps reflect the level-of-influence of selected modes of interest, arbitrarily grouped in such a way that the important factors could be easily assessed. The quality of simulation allowed for unambiguous assignment of all NIR bands and also to differentiate clearly between saturated and unsaturated LCFAs. Further progress in this field is strongly promoted as it finds immediate application in NIR biospectroscopy and imaging Grabska et al.

Generalized contributions into NIR spectra of the selected types of modes involved in the binary combinations as uncovered by quantum mechanical spectra simulation of linoleic and palmitic acid. Bio-significant molecules remain near the center of attention of applied NIRS. Qualitative and quantitative analysis of natural products e. NIRS in hyphenation with chemometrics multivariate analysis; MVA uses rich chemical information entangled in the NIR spectrum of complex samples and correlates it with the chosen property of sample Ozaki et al.

Despite practical effectiveness, the procedure is performed in black-box from the point of view of physical chemistry. Molecular and vibrational background phenomena remain transparent in this routine. It has been a necessity for analytical NIRS to evolve despite such hindrance. The concept of incorporating chemical band assignments into chemometrics appeared in literature Westad et al.

However, this idea has not been truly employed further. The lack of readily available high-resolution deconvolution of the spectra, which would additionally offer an ability to assign the resolved contributions was the major problem here. QM simulation of NIR spectra bears a strong potential to finally reactivate this extremely promising line of research. Recent time has seen attempts to adopt theoretical NIRS for the benefit of analytical studies Schmutzler et al. The first of such an example appeared in as Schmutzler et al.

It utilized the principle of surface scanning in order to average the sample's surface inhomogeneity and a fiber probe for the convenient arrangement of the analytical instrumentation. From the point of view of the present review, it should be emphasized that this work also employed QM spectra simulation in the procedure, resulting in a first attempt of creating a computer-aided NIRS analytical spectroscopy.

In this study, the point of interest was put on malic acid, a dicarboxylic acid existing on apple surface, which is a highly informative marker of the fruit's general condition Schmutzler et al. For the anharmonic vibrational analysis of malic acid, Schmutzler et al. L- and D- chiral isomers of malic underwent anharmonic treatment and theoretical bands up to three quanta, second overtones and ternary combinations, were obtained. Simulated bands compared to the experimental NIR spectrum are presented in Figure The experimental features were reflected in the simulation qualitatively, correctly yielding comprehensive band assignments.

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According to the authors, the assumed simplifications i. They also concluded that the PT2-VSCF approach involves only moderate computational efficiency which is further lowered by unfavorable scaling with molecule size. As they pointed out, this considerably hinders the feasibility of studying larger molecules using similar methods Schmutzler et al. Accordingly, Lutz et al. Several kinds of compounds were needed to be considered, in order to represent the chemical residents in gasoline. These systems retain relative simplicity and are suitable for PT2-VSCF anharmonic analysis without an apparent need for simplifications.

This even allowed for the employment of the post-Hartree-Fock method for the determination of electronic energy, as the MP2 method together with TZVP basis set were used. Thus, the level of electronic theory was considerably higher than in the study of malic acid. In this case, Lutz et al.

Reprinted from Schmutzler et al. Reprinted with permission from Nova Science Publishers, Inc. Phytoanalysis is one of the fields in which analytical NIRS becomes the tool-of-choice in qualitative and quantitative analysis Huck, , a. The phytopharmaceutical industry requires highly robust methods of analysis as natural products are complex and susceptible to content variation. Hence, an independent insight from the NIR simulation brings in a substantial value, e. Recently, Kirchler et al. In various traditional plant medicines, RA is the primary active compound with therapeutic and antioxidant properties.

As a relatively complex molecule 42 atoms; electrons , it is somewhat expensive to obtain the anharmonic force field. For a similar reason, the resulting NIR spectrum involves numerous convoluted bands. This stems from a high number of binary combinations 7, in total , and naturally, a similarly substantial amount of intermodal couplings required to simulate the NIR spectrum of RA.

This selection offers good efficiency without any essential accuracy compromise. As showcased in the case of RA, it delivered a qualitatively correct result and may be useful in simulating large molecules. A simplified treatment of the RA molecule in a vacuum did not reduce the quality of simulation exceedingly; manifestations of intermolecular interactions e. Additionally, the baseline elevation effects could also be understood, much like the effects observed previously for carboxylic acids Grabska et al.

These accomplishments yielded full comprehension of the NIR spectrum of RA, leading to detailed band assignments Figure 13 and Table 2. These findings could then be used by Kirchler et al. Different instruments yield different calibration curves, and different wavenumber regions manifest varying levels of influence in the regression. Kirchler et al. Reproduced by permission of The Royal Society of Chemistry. Table 2. Thymol is a phenolic constituent commonly found in a number of herbal plants, e.

Thymol strongly contributes to the general therapeutic properties of these herbs; e. Beyond its pharmaceutical significance, thymol is also an interesting molecule for spectroscopic investigations because of its vibrational features. The side groups attached to an aromatic ring may provide plentiful information on the spectra-structure correlations. An OH group commonly manifests a strong tendency to interact with the chemical neighborhood, e. Due to this fact, and also because of the high anharmonicity of its vibrations, the existence of an OH group is a major spectrum-forming factor in NIR.

For these reasons, the OH group has frequently been in the center of attention of NIR physicochemical as found in the literature Czarnecki et al. Certain spectral regions in NIR manifested strong insensitivity to those properties of the sample Figure 14 ; regions highlighted as A and B , while some others were observed to be clearly affected Figure 14 ; all bands outside regions A and B.

By QM simulations, the modes which stand behind that consecutive pattern could be fully identified Figure It was then observed that there exists a clear division between the highly relevant factors from the point of view of NIRS. Vibrations which are the most essential in shaping the NIR spectrum, and also sensitive to the changes in the sample property, were found to be consecutively discriminated by the PLS regression while quantifying the thymol content in a natural sample.

That promising study demonstrated well the need to further explore through a systematic investigation the underdeveloped area which appears at the connection between physical chemistry, theoretical NIRS and applied spectroscopy. A Experimental and simulated outlines. As explored so far in the present review, the advent of feasible NIR spectra simulations has brought substantial gains to physical and analytical chemistry, both in basic and applied studies. The benefits for biomedical applications, e. Deep penetration of the sample by NIR light, a consequence of the typically low absorptivity in this spectral region see section Near-Infrared Spectroscopy.

A question may arise on how in the nearest future theoretical and computational methods may become useful in these developments. Several topics of the highest importance for spectral imaging presently remain a subject of intensive research, with the ultimate goal of introducing a feasible multi-modal imaging technique He et al. A good example is the recent development of NIR radiation sources He et al. The development studies for novel sources utilizing small-molecule fluorophores by Sun et al. The new radiation sources which yield their superior capabilities from novel applications of bioinorganic chemistry, e.

At present, this remains a challenge, due to the complex electronic structure of transition metal atoms. Anharmonic simulations of vibrational spectra of such materials are prohibitively expensive; the computational expense associated with solving the vibrational problem in anharmonic approximation of advanced materials requires well-thought simplifications applied at several potential levels, ranging from the vibrational analysis itself e.

Vibrational spectra simulations of the metaloorganic complexes involving lighter metal ions can be found in recent literature. As a good example, Lutz et al. They conducted quantum mechanical charge field molecular dynamics QMCF-MD studies, reporting the first QM simulations of organometallic complexes by this method. In hyphenation with experimental MIR spectroscopic data, they yielded accurate structural details of the investigated isomers as well as novel dynamic data, which has successfully been confirmed and extended by subsequent mid-infrared measurements.

Although still being limited to a scaled harmonic approximation, according to Lutz et al.

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Chemical systems containing metal ion significantly increase the computational complexity of the simulation procedure. Often, while maintaining careful error control, simplifications in the determination of the electronic structure may bring substantial gains in this regard. As recently demonstrated by Messner et al. Their effort has also been aimed at vibrational properties, while MIR spectroscopic data has been used as the reference. The understanding of the dynamics of metal cations and metaloorganic complexes in aqueous solution progressed further with ongoing studies continued within the same research group, e.

Furthermore, even more sophisticated systems, such as the aqueous crown-6 18C6 and strontium II crown-6 18C6—Sr have been proven Canaval et al. So far, simulation studies have repeatedly been evidenced to be of high value to metaloorganic chemistry, by delivering unique and highly desired information on the structure, vibrational features, dynamics, solvation, interactions, and stability of these important constituents of novel materials.

It may be anticipated that these accomplishments will result in further progress in the computer-aided material design, which could find immediate application in the development of novel chromophores and enhancing NIR spectral imaging. On the other hand, the evolution toward anharmonic approximation may bring feasible studies of the properties of such materials in the NIR region. Currently, this remains hindered by the computational complexity introduced through anharmonic approximation, which indirectly also makes it difficult to fully incorporate a number of other effects, e.

On the other hand, the exploration of the possible ways to increase the affordability of the relevant computational approaches e.

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Analytical NIRS relies on correlating the spectral variability with sample properties. The tools used for this purpose do not provide any understanding of these correlations, e. This creates a serious hindrance for applied NIRS from a conceptual, but also from a practical, point of view. For example, it has been shown that the structure of the PLS regression coefficients vector changes, e. Sensitivity to a multitude of different factors makes it difficult to elucidate the vibrational background of the analyzed spectral variability and the role of anharmonic effects.

Mid-Infrared Computational Spectroscopy with an Electrically-Tunable Graphene Metasurface

Theoretical spectroscopy offers substantial aid in answering the principle questions, which would be beneficial for both basic NIRS in the physicochemical context and in applied analytical spectroscopy. Theoretical NIRS currently stands in a unique spot, where its usefulness to applied spectroscopy is far superior than the analogous relationships present in other kinds of vibrational spectroscopy.

Nowadays, theoretical NIRS is still at a relatively early stage of development. It is an emerging field, which only recently became more explored as the associated computational complexity had long been prohibitive. It was the current decade which witnessed advances in anharmonic theories, aided by ever-growing computer technology, which has enabled the feasible theoretical NIRS in connection with applied spectroscopy. As the number of studies in this area develops, the link between analytical and theoretical NIRS is being further strengthened; a clear trend in this evolution path is marking the anticipated further advancement.

Focus of applied spectroscopy is on complex samples in which molecules remain under constant influence of the chemical neighborhood througha variety of intermolecular interactions, e. One should anticipate that in the near future research will be oriented to this direction, with more complex and interacting molecular systems, large biological systems and direct applications of theoretical NIRS in analytical routines. An even more coherent growth of theoretical near-infrared spectroscopy in close connection to analytical applications may be envisioned. KB designed the article and wrote the manuscript.

CH co-designed the general outline of the article.

Both authors discussed the details of the review. The authors declare that the research was conducted in the absence of any commercial or financial relationships that could be construed as a potential conflict of interest. Attribution-NonCommercial-NoDerivs 2. Ahmad, M.


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Rotational isomerism of butanols: infrared, near-infrared and DFT study. Davies, T. NIR News 22, 3— Davis, S. Isotopic substitution of a hydrogen bond: a near infrared study of the intramolecular states in DF 2. Dorrepaal, R. Identification of magnesium oxychloride cement biomaterial heterogeneity using raman chemical mapping and NIR hyperspectral chemical imaging. Futami, Y. The dielectric constant dependence of absorption intensities and wavenumbers of the fundamental and overtone transitions of stretching vibration of the hydrogen fluoride studied by quantum chemistry calculations.

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Javey, and K. Not Accessible Your account may give you access. Abstract We demonstrate graphene-plasmonic metasurfaces whose mid-infrared reflection spectra are electrically-tunable. References You do not have subscription access to this journal. Please login to set citation alerts. Equations displayed with MathJax. Right click equation to reveal menu options. Select as filters.

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