Chemometrics-assisted functionalization of boronic acid-derived supramolecules
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Abstract Chemometrics is a useful technique to analyze large amounts of data collected to generate insights and predict behaviors, being applied to boronate supramolecules. Boronic acid-based dynamic covalent bond with diols and catechols is a great advantage for multivariate analysis, involving calibration and prediction of the % ee of enantiomeric analytes using chiral boronates. Chemometrics-assisted quantitative structure-property relationship analysis has also been applied to room-temperature phosphorescence behavior of boronate assemblies. This review highlights the effectiveness of chemometrics in experimental material chemistry.Keywords:
Boronic acid
Surface Modification
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Abstract The introduction of substituents on bare heterocyclic scaffolds can selectively be achieved by directed C−H functionalization. However, such methods have only occasionally been used, in an iterative manner, to decorate various positions of a medicinal scaffold to build chemical libraries. We herein report the multiple, site selective, metal‐catalyzed C−H functionalization of a “programmed” 4‐hydroxyquinoline. This medicinally privileged template indeed possesses multiple reactive sites for diversity‐oriented functionalization, of which four were targeted. The C‐2 and C‐8 decorations were directed by an N ‐oxide, before taking benefit of an O ‐carbamoyl protection at C‐4 to perform a Fries rearrangement and install a carboxamide at C‐3. This also released the carbonyl group of 4‐quinolones, the ultimate directing group to functionalize position 5. Our study highlights the power of multiple C−H functionalization to generate diversity in a biologically relevant library, after showing its strong antimalarial potential.
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Abstract Chemometrics aims at extracting maximum information through the application of statistics and mathematics to problems of a chemical nature. Over the years, chemometrics has become an important chemical discipline with a significant impact in analytical chemistry, including the incorporation of significant improvements in design and selection of optimal experimental procedures, calibration of analytical instrumentation, and advanced methods for analysis of chemical data. The application of chemometrics methods to separation science, mainly chromatography and capillary electrophoresis, has followed the same increasing trend as in any other field of analytical chemistry. However, reviews on the application of chemometrics in separation science have been very scarce. Therefore, in this paper, the development of chemometrics in chromatography and capillary electrophoresis will be presented with a view of the current state of the‐art and with the prospects for the future. Keywords: ChemometricsChromatographyHPLCCapillary electrophoresisPrincipal component analysis
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A novel strategy for the rapid and selective extraction of ribosylated metabolites by dopamine assisted functionalization of boronic acid on magnetic (Fe3O4@PDA-FPBA) nanoparticles has been demonstrated under optimized conditions.
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Abstract The nature of protecting group chemistry necessitates a deprotection step to restore the initially blocked functionality prior to further transformation. As this aspect of protecting group manipulation inevitably adds to the step count of any synthetic sequence, the development of methods enabling simultaneous deprotection and functionalization (“deprotective functionalization”—distinct from “deprotection followed by functionalization”) is appealing, as it has the potential to improve efficiency and streamline synthetic routes. Herein, we report a deprotective functionalization of the newly introduced Nms‐amides guided by density functional theory (DFT) analysis, which exploits the inherent Nms reactivity. Mechanistic studies further substantiate and help rationalize the exquisite reactivity of Nms‐amides, as other commonly used protecting groups are shown not to exhibit the same reactivity patterns. The practicality of this approach was ultimately demonstrated in selected case studies.
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Abstract Background The beginning of chemometrics within pattern recognition of the 1960s and 1970s is defined. This article shows a comprehensive deliberation on application of the chemometric techniques to chemical data analysis. Main body of the abstract Many review papers along with the usage of chemometrics in forensic chemistry have been available. The present article has been distributed into several parts which comprise chemometrics, its history, its function and chemometrics methods. Conclusion It is advised that these new chemometrics methods should be applied in forensic chemistry to get accurate and fast results.
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When chemometrics began as a field, what is considered chemometrics and how chemometrics relates to neighboring fields all are issues that continue to impact the field today. This review discusses early efforts to create the new field of chemometrics and considers how these efforts continue to shape the field today. The review points out the need for change in some long‐established practices in chemometrics to keep the field strong in the face of rapid changes in data analysis and in chemical instrumentation.
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The application of chemometrics, a widely used science in food studies (and not only food studies) has begun to increase in importance with chemometrics being a very powerful tool in analyzing large numbers of results. In the case of honey, chemometrics is usually used for assessing honey authenticity and quality control, combined with well-established analytical methods. Research related to investigation of the quality changes in honey due to modifications after processing and storage is rare, with a visibly increasing tendency in the last decade (and concentrated on investigating novel methods to preserve the honey quality, such as ultrasound or high-pressure treatment). This review presents the evolution in the last few years in using chemometrics in analyzing honey quality during processing and storage. The advantages of using chemometrics in assessing honey quality during storage and processing are presented, together with the main characteristics of some well-known chemometric methods. Chemometrics prove to be a successful tool to differentiate honey samples based on changes of characteristics during storage and processing.
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