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dc.contributor.authorGigopulu, Olgaen_US
dc.contributor.authorGeskovski, Nikolaen_US
dc.contributor.authorStefkov, Gjosheen_US
dc.contributor.authorStoilkovska Gjorgievska, Veronikaen_US
dc.contributor.authorSlaveska Spirevska, Irenaen_US
dc.contributor.authorHuck, Christian Wen_US
dc.contributor.authorMakreski, Petreen_US
dc.identifier.citationGigopulu O, Geskovski N, Stefkov G, Stoilkovska Gjorgievska V, Slaveska Spirevska I, Huck CW, Makreski P. A unique approach for in-situ monitoring of the THCA decarboxylation reaction in solid state. Spectrochim Acta A Mol Biomol Spectrosc. 2022 Feb 15;267(Pt 2):120471. doi: 10.1016/j.saa.2021.120471. Epub 2021 Oct 9. PMID: 34655978.en_US
dc.description.abstractThe decarboxylation of Δ9-tetrahydrocannabinolic acid (THCA) plays pivotal role in the potency of medical cannabis and its extracts. Our present work aims to draw attention to mid-infrared (MIR) spectroscopy to in-situ monitor and decipher the THCA decarboxylation reaction in the solid state. The initial TG/DTG curves of THCA, for a first time, outlined the solid-solid decarboxylation dynamics, defined the endpoint of the process and the temperature of the maximal conversion rate, which aided in the design of the further IR experiment. Temperature controlled IR spectroscopy experiments were performed on both THCA standard and cannabis flower by providing detailed band assignment and conducting spectra-structure correlations, based on the concept of functional groups vibrations. Moreover, a multivariate statistical analysis was employed to address the spectral regions of utmost importance for the THCA → THC interconversion process. The principal component analysis model was reduced to two PCs, where PC1 explained 94.76% and 98.21% of the total spectral variations in the THCA standard and in the plant sample, respectively. The PC1 plot score of the THCA standard, as a function of the temperature, neatly complemented to the TG/DTG curves and enabled determination of rate constants for the decarboxylation reaction undertaken on several selected temperatures. The predictive capability of MIR was further demonstrated with PLS (R2X = 0.99, R2Y = 0.994 and Q2 = 0.992) using thermally treated flower samples that covered broad range of THCA/THC content. Consequently, a progress in elucidation of kinetic models of THCA decarboxylation in terms of fitting the experimental data for both, solid state standard substance and a plant flower, was achieved. The results open the horizon to promote an appropriate process analytical technology (PAT) in the outgrowing medical cannabis industry.en_US
dc.publisherElsevier BVen_US
dc.relation.ispartofSpectrochimica Acta Part A: Molecular and Biomolecular Spectroscopyen_US
dc.subjectCannabinoids; HPLC; Infrared spectroscopy; Marijuana; Plant material; TG/DTG; Δ9-tetrahydrocannabinol (THC)en_US
dc.titleA unique approach for in-situ monitoring of the THCA decarboxylation reaction in solid stateen_US
dc.typeJournal Articleen_US
dc.identifier.issuePt 2-
item.fulltextNo Fulltext-
item.grantfulltextnone- of Natural Sciences and Mathematics-
Appears in Collections:Faculty of Pharmacy: Journal Articles
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