Yaghoobi, Mehrdad published the artcileAutomatic Cocrystal Detection by Raman Spectral Deconvolution-Based Novelty Analysis, Related Products of esters-buliding-blocks, the publication is Analytical Chemistry (Washington, DC, United States) (2021), 93(43), 14375-14382, database is CAplus and MEDLINE.
Cocrystals are important mol. adducts that have many advantages as a means of modifying the physicochem. properties of active pharmaceutical ingredients, including taste masking and improved solubility, bioavailability, and stability. As a result, the discovery of new cocrystals is of great interest to com. drug discovery programs. Time-consuming manual anal. of the large volumes of data that emerge from large-scale cocrystal screening programs of up to 1000s of preparations poses a challenge. Raman spectroscopy has been shown to discriminate between cocrystals and phys. mixtures and is easy to automate, allowing rapid screening of large numbers of potential cocrystals, but the spectral features that encode the information are often subtle (e.g., slight changes in peak positions or intensities). We have employed an automated signal processing routine based on a sparse decomposition algorithm to speed up the data processing steps while maintaining the accuracy of a trained spectroscopist. We used our algorithm to screen 31 potential cocrystal preparations and found that through the use of a computationally generated threshold, we could achieve a clear classification of cocrystals and phys. mixtures in less than a minute, compared to several hours manually.
Analytical Chemistry (Washington, DC, United States) published new progress about 121-79-9. 121-79-9 belongs to esters-buliding-blocks, auxiliary class Natural product, name is Propyl 3,4,5-trihydroxybenzoate, and the molecular formula is C12H14O2, Related Products of esters-buliding-blocks.
Referemce:
https://en.wikipedia.org/wiki/Ester,
Ester – an overview | ScienceDirect Topics