Fourier Transform Near-Infrared Spectroscopy Used for Purity Determination of Rhein-L-arginine Cocrystal (Argirein)

Chi, Zongliang; Wang, Miaomiao; Yang, Lin; Li, Yongming; Xia, Cong; Liu, Shaoguang; Cai, Baochang

doi:10.2116/analsci.29.661

Cited by 12 publications

(7 citation statements)

References 20 publications

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“…Various spectroscopic techniques such as Raman, nuclear magnetic reso¬nance (NMR), Fourier transform (FT-IR) infra-red spectroscopies, terahertz (THz) spectroscopic imaging, and various advanced applications of these methods are in practice to investigate the structure of co-crystals and find out the intermolecular forces between the components of co-crystals [45,46].…”

Section: Spectroscopic Methodsmentioning

confidence: 99%

Chemistry and Modern Techniques of Characterization of Co-Crystals

Ali¹,

Кузнецов²,

Ibrahim³

et al. 2023

Drug Formulation Design

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Co-crystals are multicomponent molecular materials held together through non-covalent interactions that have recently attracted the attention of supramolecular scientists. They are the monophasic homogeneous materials where a naturally occurring pharmaceutical active ingredient (API) and a pharmaceutically acceptable co-crystal former are bonded together in a 1:1 via non-covalent forces such as H-bonds, π–π, and van der Waals forces. Co-crystallization is a promising research field, especially for the pharmaceutical industry, due to the enormous potential of improved solubility and bioavailability. Co-crystals are not the only multicomponent molecular materials, as there are many other forms of multicomponent molecular solids such as salts, hydrates, solvates, and eutectics. The formation of co-crystals can roughly be predicted by the value of ∆pKa, that is, if the ∆pKa is more than 3, then this monophasic homogeneous material usually falls in the category of salts, whereas if the ∆pKa is less than 2, then co-crystals are usually observed. A number of methods are available for the co-crystal formation, broadly classified into two classes established on state of formation, that is, solution-based and solid-based co-crystal formation. Similarly, a number of techniques are available for the characterization of co-crystals such as Fourier transforms-infrared spectroscopy, single-crystal and powder X-ray diffraction, etc. In this chapter, we will discuss the available methods for co-crystallization and its characterization.

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Section: Spectroscopic Methodsmentioning

confidence: 99%

Chemistry and Modern Techniques of Characterization of Co-Crystals

Ali¹,

Кузнецов²,

Ibrahim³

et al. 2023

Drug Formulation Design

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“…The employed feed-forward, back-propagation ANN displayed higher accuracy in establishing the correct composition of each cocrystal than PLSR due to its nonlinear nature that suits online monitoring and quality control of multicomponent systems . This approach outperforms the common PLSR for cocrystallization spectra analysis. − In another example by Lin et al., a nonlinear ANN calibration model outperformed linear regression models (e.g., PCR and PLSR) in quantifying solute concentration and suspension density from Raman spectra, which is useful for unsteady continuous crystallization processes because the solute may accumulate or dissipate during the process, complicating the mass balance.…”

Section: Data-driven Monitoring Modeling and Control Of Crystallizati...mentioning

confidence: 99%

Applications of Artificial Intelligence and Machine Learning Algorithms to Crystallization

et al. 2022

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Artificial intelligence and specifically machine learning applications are nowadays used in a variety of scientific applications and cutting-edge technologies, where they have a transformative impact. Such an assembly of statistical and linear algebra methods making use of large data sets is becoming more and more integrated into chemistry and crystallization research workflows. This review aims to present, for the first time, a holistic overview of machine learning and cheminformatics applications as a novel, powerful means to accelerate the discovery of new crystal structures, predict key properties of organic crystalline materials, simulate, understand, and control the dynamics of complex crystallization process systems, as well as contribute to high throughput automation of chemical process development involving crystalline materials. We critically review the advances in these new, rapidly emerging research areas, raising awareness in issues such as the bridging of machine learning models with first-principles mechanistic models, data set size, structure, and quality, as well as the selection of appropriate descriptors. At the same time, we propose future research at the interface of applied mathematics, chemistry, and crystallography. Overall, this review aims to increase the adoption of such methods and tools by chemists and scientists across industry and academia.

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“…Fourier Transform Near-Infra Red (FTNIR) Spectroscopy is a non-destructive vibrational spectroscopic technique which records the vibrational changes in the near-infra red region due to absorption of light by vibrating molecules. It is used to detect hydrogen bonds in a cocrystal phase based on the spectral changes seen in a spectrum of a cocrystal phase in comparison to near-infrared spectrum obtained for the parent molecules [ 218 ]…”

Section: Characterization Of Cocrystalsmentioning

confidence: 99%

Engineering Cocrystals of Poorly Water-Soluble Drugs to Enhance Dissolution in Aqueous Medium

2018

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Biopharmaceutics Classification System (BCS) Class II and IV drugs suffer from poor aqueous solubility and hence low bioavailability. Most of these drugs are hydrophobic and cannot be developed into a pharmaceutical formulation due to their poor aqueous solubility. One of the ways to enhance the aqueous solubility of poorlywater-soluble drugs is to use the principles of crystal engineering to formulate cocrystals of these molecules with water-soluble molecules (which are generally called coformers). Many researchers have shown that the cocrystals significantly enhance the aqueous solubility of poorly water-soluble drugs. In this review, we present a consolidated account of reports available in the literature related to the cocrystallization of poorly water-soluble drugs. The current practice to formulate new drug cocrystals with enhanced solubility involves a lot of empiricism. Therefore, in this work, attempts have been made to understand a general framework involved in successful (and unsuccessful) cocrystallization events which can yield different solid forms such as cocrystals, cocrystal polymorphs, cocrystal hydrates/solvates, salts, coamorphous solids, eutectics and solid solutions. The rationale behind screening suitable coformers for cocrystallization has been explained based on the rules of five i.e., hydrogen bonding, halogen bonding (and in general non-covalent bonding), length of carbon chain, molecular recognition points and coformer aqueous solubility. Different techniques to screen coformers for effective cocrystallization and methods to synthesize cocrystals have been discussed. Recent advances in technologies for continuous and solvent-free production of cocrystals have also been discussed. Furthermore, mechanisms involved in solubilization of these solid forms and the parameters influencing dissolution and stability of specific solid forms have been discussed. Overall, this review provides a consolidated account of the rationale for design of cocrystals, past efforts, recent developments and future perspectives for cocrystallization research which will be extremely useful for researchers working in pharmaceutical formulation development.

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Fourier Transform Near-Infrared Spectroscopy Used for Purity Determination of Rhein-L-arginine Cocrystal (Argirein)

Cited by 12 publications

References 20 publications

Chemistry and Modern Techniques of Characterization of Co-Crystals

Chemistry and Modern Techniques of Characterization of Co-Crystals

Applications of Artificial Intelligence and Machine Learning Algorithms to Crystallization

Engineering Cocrystals of Poorly Water-Soluble Drugs to Enhance Dissolution in Aqueous Medium

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