Comf: Comprehensive model-fitting method for simulating isothermal and single-step solid-state reactions

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22310%2F20%3A43921240" target="_blank" >RIV/60461373:22310/20:43921240 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/60461373:22340/20:43921240

Výsledek na webu

<a href="https://www.mdpi.com/2073-4352/10/2/139" target="_blank" >https://www.mdpi.com/2073-4352/10/2/139</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.3390/cryst10020139" target="_blank" >10.3390/cryst10020139</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Comf: Comprehensive model-fitting method for simulating isothermal and single-step solid-state reactions

Popis výsledku v původním jazyce

It is well known that the implementation of the conventional model-fitting (CMF) method leads to several indistinguishable ‘best’ candidate models (BCMs) for a single-step isothermal solid-state reaction (ISSR), meaning that subjective selection becomes unavoidable. Here, we developed a more robust comprehensive model-fitting method (COMF) which, while maintaining the mathematical simplicity of CMF, utilizes a ranking criterion that enables automatic and unambiguous determination of the BCM. For each model evaluated, COMF, like CMF, fits the integral reaction rate, but, unlike CMF, it also fits the experimental conversion fraction and reaction speed. From this, three different determination coefficients are calculated and combined to rank the considered models. To validate COMF, we used two sets of experimental kinetic data from the literature regarding the isothermal desolvation of pharmaceutical solvates: (i) tetrahydrofuran solvates of sulfameter, and (ii) methanol solvates of ciclesonide. Our results suggest that from an algorithmic perspective, COMF could become the model-fitting method of choice for ISSRs making the selection of BCM easier and more reliable. © 2020 by the authors. Licensee MDPI, Basel, Switzerland.

Název v anglickém jazyce

Comf: Comprehensive model-fitting method for simulating isothermal and single-step solid-state reactions

Popis výsledku anglicky

It is well known that the implementation of the conventional model-fitting (CMF) method leads to several indistinguishable ‘best’ candidate models (BCMs) for a single-step isothermal solid-state reaction (ISSR), meaning that subjective selection becomes unavoidable. Here, we developed a more robust comprehensive model-fitting method (COMF) which, while maintaining the mathematical simplicity of CMF, utilizes a ranking criterion that enables automatic and unambiguous determination of the BCM. For each model evaluated, COMF, like CMF, fits the integral reaction rate, but, unlike CMF, it also fits the experimental conversion fraction and reaction speed. From this, three different determination coefficients are calculated and combined to rank the considered models. To validate COMF, we used two sets of experimental kinetic data from the literature regarding the isothermal desolvation of pharmaceutical solvates: (i) tetrahydrofuran solvates of sulfameter, and (ii) methanol solvates of ciclesonide. Our results suggest that from an algorithmic perspective, COMF could become the model-fitting method of choice for ISSRs making the selection of BCM easier and more reliable. © 2020 by the authors. Licensee MDPI, Basel, Switzerland.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

20401 - Chemical engineering (plants, products)

Projekt

<a href="/cs/project/GA17-23196S" target="_blank" >GA17-23196S: In situ měření a modelování solvatačních procesů léčivých látek</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2020

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

CRYSTALS

ISSN

2073-4352

e-ISSN

—

Svazek periodika

10

Číslo periodika v rámci svazku

2

Stát vydavatele periodika

CH - Švýcarská konfederace

Počet stran výsledku

17

Strana od-do

—

Kód UT WoS článku

000519704700020

EID výsledku v databázi Scopus

2-s2.0-85079891231