Justyna Grabska - Academia.edu (original) (raw)
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Papers by Justyna Grabska
Chemistry – A European Journal
Frontiers in Plant Science
Comprehensive Analytical Chemistry
Sensors
Elderberry (Sambucus nigra L., fructus) is a very potent herbal drug, deriving from traditional E... more Elderberry (Sambucus nigra L., fructus) is a very potent herbal drug, deriving from traditional European medicine (TEM). Ripe elderberries are rich in anthocyanins, flavonols, flavonol esters, flavonol glycosides, lectins, essential oils, unsaturated fatty acids and vitamins. Nevertheless, unripe elderflower fruits contain a certain amount of sambunigrin, a toxic cyanogenic glycoside, whose concentration decreases in the ripening process. Therefore, quality assurance must be carried out. The standard method described in literature is the photometric determination (pH-differential method) of the total anthocyanin content (TAC) that is the highest when the berries are ripe. The drawback of the pH-differential method is the extensive sample preparation and the low accuracy of the method. Therefore, the goal of this publication was to develop a fast non invasive near-infrared (NIR) method for the determination of TAC in whole berries. TAC of elderberries was measured using pH-differenti...
Journal of Pharmaceutical and Biomedical Analysis
Molecules
Near-infrared (NIR) spectroscopy occupies a specific spot across the field of bioscience and rela... more Near-infrared (NIR) spectroscopy occupies a specific spot across the field of bioscience and related disciplines. Its characteristics and application potential differs from infrared (IR) or Raman spectroscopy. This vibrational spectroscopy technique elucidates molecular information from the examined sample by measuring absorption bands resulting from overtones and combination excitations. Recent decades brought significant progress in the instrumentation (e.g., miniaturized spectrometers) and spectral analysis methods (e.g., spectral image processing and analysis, quantum chemical calculation of NIR spectra), which made notable impact on its applicability. This review aims to present NIR spectroscopy as a matured technique, yet with great potential for further advances in several directions throughout broadly understood bio-applications. Its practical value is critically assessed and compared with competing techniques. Attention is given to link the bio-application potential of NIR ...
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
NIR news
During NIR 2019 conference, Gold Coast, Australia, a presentation upon a critical review of instr... more During NIR 2019 conference, Gold Coast, Australia, a presentation upon a critical review of instrumentation and applications of handheld spectrometers was delivered during the plenary session held on Thursday morning, 19 September. Following the conference presentation, a vivid discussion flared up among the audience that equally involved academic scholars, industry representatives, as well as professionals who carry out every day in-the-field applications. Various aspects were raised connected with the emerged new generation of near-infrared instrumentation, with many individuals expressing their point-of-view on the merits and pitfalls of the miniaturized spectrometers. This vigorous dispute and exchange of impressions indicated that the community remains concerned about the applicability of such devices. That concern reflects the still relatively shallowly explored miniaturization versus performance factor, which can only be dismissed by focused feasibility studies with comparati...
Journal of Molecular Liquids
NIR news
Analytical near-infrared spectroscopy has been evolving rapidly over the last decades reaching a ... more 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...
NIR news
After harvest, apples are stored at low temperature to slow down the ripening physiological proce... more After harvest, apples are stored at low temperature to slow down the ripening physiological processes. This strategy can, however, also promote the development of superficial scald, a chilling injury-related disorder showing brown-discoloured areas on the fruit skin, totally compromising its marketability. To examine thoroughly the underlying physiological mechanisms and genetic control of superficial scald, the “Scald-Cold” project, a three-year Interegional Project Network, was granted by the European Region Tyrol, South Tyrol and Trentino (EGTC). The project is centred on a comprehensive approach, integrating into a joint effort different scientific disciplines, ranging from genetics and transcriptomics to NIR spectroscopy and hyperspectral imaging, together with the employment of distinct postharvest storage technologies distinguished by a specific regime of low oxygen. The core of this project aims to disclose novel regulatory processes of this disorder, providing new series of...
Scientific Reports
Near-infrared (near-IR; NIR) spectroscopy is continuously advancing in biophysical and biochemica... more Near-infrared (near-IR; NIR) spectroscopy is continuously advancing in biophysical and biochemical fields of investigation. For instance, recent progresses in NIR hyperspectral imaging of biological systems may be noted. However, interpretation of NIR bands for biological samples is difficult and creates a considerable barrier in exploring the full potential of NIR spectroscopy in bioscience. For this reason, we carried out a systematic study of NIR spectra of adenine, cytosine, guanine, and thymine in polycrystalline state. Interpretation of NIR spectra of these nucleobases was supported by anharmonic vibrational analysis using Deperturbed Vibrational Second-Order Perturbation Theory (DVPT2). A number of molecular models of nucleobases was applied to study the effect of the inter-molecular interactions on the NIR spectra. The accuracy of simulated NIR spectra appears to depend on the intra-layer interactions; in contrast, the inter-layer interactions are less influential. The best ...
Scientific Reports
An amendment to this paper has been published and can be accessed via a link at the top of the pa... more An amendment to this paper has been published and can be accessed via a link at the top of the paper.
The Journal of Physical Chemistry B
NIR news
In the third issue of the series on modern quantum chemical methods in the support role of NIR sp... more In the third issue of the series on modern quantum chemical methods in the support role of NIR spectroscopy we continue to introduce the researchers from the field of experimental spectroscopy to practical aspects and applications of modern anharmonic theoretical approaches. The first two issues focused on explaining the necessary theoretical and practical background, allowing readers to get more familiar with the topic. An overview of recent literature reports highlighted the advantages stemming from using quantum chemical calculation in the support role to NIR spectroscopy. These deliberations were based on several cases of small- to medium-sized molecules. This part overviews the topic of applications of quantum theoretical methods to complex molecules with practical significance, which typically prove to be challenging objects for theoretical studies. An exemplary application of presented methodology to the case of Rosmarini folium biological samples is also examined here. The r...
NIR news
Contemporary analytical methods meet variety of demands originating from a magnitude of direction... more Contemporary analytical methods meet variety of demands originating from a magnitude of directions. This article reviews the current challenges and development trends unfolding at the frontier of analytical chemistry. A magnitude of research articles, conference meetings, and disseminations at scientific symposia take place nowadays. These figures rapidly increase on a year-to-year basis and the analytical strategies become increasingly diverse. Consequently, further advance depends on progressive improvements in the exchange of knowledge and boundary-crossing research. This fact highlights the fundamental role of multidisciplinary research laboratories in pushing the horizon in capabilities of novel methods of analysis. The advances in developing advanced analytical strategies at that accommodate a number of approaches and the resulting integrated analytical strategies are overviewed here.
Molecules
The effect of isotopic substitution on near-infrared (NIR) spectra has not been studied in detail... more The effect of isotopic substitution on near-infrared (NIR) spectra has not been studied in detail. With an exception of few major bands, it is difficult to follow the spectral changes due to complexity of NIR spectra. Recent progress in anharmonic quantum mechanical calculations allows for accurate reconstruction of NIR spectra. Taking this opportunity, we carried out a systematic study of NIR spectra of six isotopomers of ethanol (CX3CX2OX; X = H, D). Besides, we calculated the theoretical spectra of two other isotopomers (CH3CD2OD and CD3CH2OD) for which the experimental spectra are not available. The anharmonic calculations were based on generalized vibrational second-order perturbation theory (GVPT2) at DFT and MP2 levels with several basis sets. We compared the accuracy and efficiency of various computational methods. It appears that the best results were obtained with B2PLYP-GD3BJ/def2-TZVP//CPCM approach. Our simulations included the first and second overtones, as well as bin...
Chemistry – A European Journal
Frontiers in Plant Science
Comprehensive Analytical Chemistry
Sensors
Elderberry (Sambucus nigra L., fructus) is a very potent herbal drug, deriving from traditional E... more Elderberry (Sambucus nigra L., fructus) is a very potent herbal drug, deriving from traditional European medicine (TEM). Ripe elderberries are rich in anthocyanins, flavonols, flavonol esters, flavonol glycosides, lectins, essential oils, unsaturated fatty acids and vitamins. Nevertheless, unripe elderflower fruits contain a certain amount of sambunigrin, a toxic cyanogenic glycoside, whose concentration decreases in the ripening process. Therefore, quality assurance must be carried out. The standard method described in literature is the photometric determination (pH-differential method) of the total anthocyanin content (TAC) that is the highest when the berries are ripe. The drawback of the pH-differential method is the extensive sample preparation and the low accuracy of the method. Therefore, the goal of this publication was to develop a fast non invasive near-infrared (NIR) method for the determination of TAC in whole berries. TAC of elderberries was measured using pH-differenti...
Journal of Pharmaceutical and Biomedical Analysis
Molecules
Near-infrared (NIR) spectroscopy occupies a specific spot across the field of bioscience and rela... more Near-infrared (NIR) spectroscopy occupies a specific spot across the field of bioscience and related disciplines. Its characteristics and application potential differs from infrared (IR) or Raman spectroscopy. This vibrational spectroscopy technique elucidates molecular information from the examined sample by measuring absorption bands resulting from overtones and combination excitations. Recent decades brought significant progress in the instrumentation (e.g., miniaturized spectrometers) and spectral analysis methods (e.g., spectral image processing and analysis, quantum chemical calculation of NIR spectra), which made notable impact on its applicability. This review aims to present NIR spectroscopy as a matured technique, yet with great potential for further advances in several directions throughout broadly understood bio-applications. Its practical value is critically assessed and compared with competing techniques. Attention is given to link the bio-application potential of NIR ...
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
NIR news
During NIR 2019 conference, Gold Coast, Australia, a presentation upon a critical review of instr... more During NIR 2019 conference, Gold Coast, Australia, a presentation upon a critical review of instrumentation and applications of handheld spectrometers was delivered during the plenary session held on Thursday morning, 19 September. Following the conference presentation, a vivid discussion flared up among the audience that equally involved academic scholars, industry representatives, as well as professionals who carry out every day in-the-field applications. Various aspects were raised connected with the emerged new generation of near-infrared instrumentation, with many individuals expressing their point-of-view on the merits and pitfalls of the miniaturized spectrometers. This vigorous dispute and exchange of impressions indicated that the community remains concerned about the applicability of such devices. That concern reflects the still relatively shallowly explored miniaturization versus performance factor, which can only be dismissed by focused feasibility studies with comparati...
Journal of Molecular Liquids
NIR news
Analytical near-infrared spectroscopy has been evolving rapidly over the last decades reaching a ... more 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...
NIR news
After harvest, apples are stored at low temperature to slow down the ripening physiological proce... more After harvest, apples are stored at low temperature to slow down the ripening physiological processes. This strategy can, however, also promote the development of superficial scald, a chilling injury-related disorder showing brown-discoloured areas on the fruit skin, totally compromising its marketability. To examine thoroughly the underlying physiological mechanisms and genetic control of superficial scald, the “Scald-Cold” project, a three-year Interegional Project Network, was granted by the European Region Tyrol, South Tyrol and Trentino (EGTC). The project is centred on a comprehensive approach, integrating into a joint effort different scientific disciplines, ranging from genetics and transcriptomics to NIR spectroscopy and hyperspectral imaging, together with the employment of distinct postharvest storage technologies distinguished by a specific regime of low oxygen. The core of this project aims to disclose novel regulatory processes of this disorder, providing new series of...
Scientific Reports
Near-infrared (near-IR; NIR) spectroscopy is continuously advancing in biophysical and biochemica... more Near-infrared (near-IR; NIR) spectroscopy is continuously advancing in biophysical and biochemical fields of investigation. For instance, recent progresses in NIR hyperspectral imaging of biological systems may be noted. However, interpretation of NIR bands for biological samples is difficult and creates a considerable barrier in exploring the full potential of NIR spectroscopy in bioscience. For this reason, we carried out a systematic study of NIR spectra of adenine, cytosine, guanine, and thymine in polycrystalline state. Interpretation of NIR spectra of these nucleobases was supported by anharmonic vibrational analysis using Deperturbed Vibrational Second-Order Perturbation Theory (DVPT2). A number of molecular models of nucleobases was applied to study the effect of the inter-molecular interactions on the NIR spectra. The accuracy of simulated NIR spectra appears to depend on the intra-layer interactions; in contrast, the inter-layer interactions are less influential. The best ...
Scientific Reports
An amendment to this paper has been published and can be accessed via a link at the top of the pa... more An amendment to this paper has been published and can be accessed via a link at the top of the paper.
The Journal of Physical Chemistry B
NIR news
In the third issue of the series on modern quantum chemical methods in the support role of NIR sp... more In the third issue of the series on modern quantum chemical methods in the support role of NIR spectroscopy we continue to introduce the researchers from the field of experimental spectroscopy to practical aspects and applications of modern anharmonic theoretical approaches. The first two issues focused on explaining the necessary theoretical and practical background, allowing readers to get more familiar with the topic. An overview of recent literature reports highlighted the advantages stemming from using quantum chemical calculation in the support role to NIR spectroscopy. These deliberations were based on several cases of small- to medium-sized molecules. This part overviews the topic of applications of quantum theoretical methods to complex molecules with practical significance, which typically prove to be challenging objects for theoretical studies. An exemplary application of presented methodology to the case of Rosmarini folium biological samples is also examined here. The r...
NIR news
Contemporary analytical methods meet variety of demands originating from a magnitude of direction... more Contemporary analytical methods meet variety of demands originating from a magnitude of directions. This article reviews the current challenges and development trends unfolding at the frontier of analytical chemistry. A magnitude of research articles, conference meetings, and disseminations at scientific symposia take place nowadays. These figures rapidly increase on a year-to-year basis and the analytical strategies become increasingly diverse. Consequently, further advance depends on progressive improvements in the exchange of knowledge and boundary-crossing research. This fact highlights the fundamental role of multidisciplinary research laboratories in pushing the horizon in capabilities of novel methods of analysis. The advances in developing advanced analytical strategies at that accommodate a number of approaches and the resulting integrated analytical strategies are overviewed here.
Molecules
The effect of isotopic substitution on near-infrared (NIR) spectra has not been studied in detail... more The effect of isotopic substitution on near-infrared (NIR) spectra has not been studied in detail. With an exception of few major bands, it is difficult to follow the spectral changes due to complexity of NIR spectra. Recent progress in anharmonic quantum mechanical calculations allows for accurate reconstruction of NIR spectra. Taking this opportunity, we carried out a systematic study of NIR spectra of six isotopomers of ethanol (CX3CX2OX; X = H, D). Besides, we calculated the theoretical spectra of two other isotopomers (CH3CD2OD and CD3CH2OD) for which the experimental spectra are not available. The anharmonic calculations were based on generalized vibrational second-order perturbation theory (GVPT2) at DFT and MP2 levels with several basis sets. We compared the accuracy and efficiency of various computational methods. It appears that the best results were obtained with B2PLYP-GD3BJ/def2-TZVP//CPCM approach. Our simulations included the first and second overtones, as well as bin...