14 research outputs found
Primjena umjetne neuronske mreže i regresije potpornih vektora u modeliranju kvantitativnog odnosa strukture-svojstva i topljivosti otopljenih Ävrstih tvari u superkritiÄnom CO2
In this study, the solubility of 145 solid solutes in supercritical CO2 (scCO2) was correlated using computational intelligence techniques based on Quantitative Structure-Property Relationship (QSPR) models. A database of 3637 solubility values has been collected from previously published papers. Dragon software was used to calculate molecular descriptors of 145 solid systems. The genetic algorithm (GA) was implemented to optimise the subset of the significantly contributed descriptors. The overall average absolute relative deviation MAARD of about 1.345 % between experimental and calculated values by support vector regress SVR-QSPR model was obtained to predict the solubility of 145 solid solutes in supercritical CO2, which is better than that obtained using ANN-QSPR model of 2.772 %. The results show that the developed SVR-QSPR model is more accurate and can be used as an alternative powerful modelling tool for QSAR studies of the solubility of solid solutes in supercritical carbon dioxide (scCO2). The accuracy of the proposed model was evaluated using statistical analysis by comparing the results with other models reported in the literature.
This work is licensed under a Creative Commons Attribution 4.0 International License.U ovom je istraživanju korelirana topljivost 145 Ävrstih otopljenih tvari u superkritiÄnom CO2 (scCO2) primjenom tehnika raÄunalne inteligencije zasnovanim na modelima kvantitativne strukture i svojstva (QSPR). Baza podataka 3637 topljivosti prikupljena je iz prethodno objavljenih radova. Program Dragon primijenjen je za izraÄunavanje molekularnih deskriptora 145 Ävrstih sustava. Genetski algoritam (GA) implementiran je kako bi se optimizirao podskup deskriptora sa znaÄajnim doprinosom. Ukupno prosjeÄno apsolutno relativno odstupanje MAARD od oko 1,345 % izmeÄu eksperimentalnih i izraÄunatih vrijednosti pomoÄu regresije potpornih vektora modelom SVR-QSPR dobiveno je za predviÄanje topljivosti 145 Ävrstih otopljenih tvari u superkritiÄnom CO2, Å”to je bolje od onog dobivenog primjenom modela ANN-QSPR (2,772 %). Rezultati pokazuju da je razvijeni model SVR-QSPR precizniji i da se može primijeniti kao alternativni alat za modeliranje QSAR studija topljivosti otopljenih Ävrstih tvari u superkritiÄnom ugljikovu dioksidu (scCO2). ToÄnost predloženog modela procijenjena je statistiÄkom analizom usporeÄivanjem rezultata s ostalim modelima zabilježenim u literaturi.
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Modeliranje kinetike suÅ”enja jabuke (sorta Golab): Frakcijski raÄun u odnosu na poluempirijske modele
In this work, two novel models have been proposed based on semi-empirical and factional calculus incorporating non-integer time derivatives in the Fickās first law of anomalous diffusion. The experimental data has been collected from literature of 15 kinetics investigated in a convective dryer under the effect of temperatures ranging from 40 to 80 Ā°C at 10 Ā°C interval, and thickness of the slices of 2 to 6 mm at 2 mm interval. The collected experimental dataset was of apple slices (Golab variety). Results from this study were compared with a set of 64 thin-layer drying models previously published in the literature. The fitting capability of the models was compared using the mean of root mean square error MRMSE (%) of all kinetics and the global determination coefficient R2. All modelsā constants and coefficients were optimised by dragonfly algorithm programmed in MATLAB software. Results show that the fractional model is highly capable of describing the drying curve of the apple slices with a determination coefficient (R2) of 0.99981, and average root mean square error (MRMSE) of 0.43 % in comparison to the best empirical models with R2 of 0.99968 and MRMSE of 0.61 %.
This work is licensed under a Creative Commons Attribution 4.0 International License.U ovom radu predložena su dva nova modela temeljena na poluempirijskom i frakcijskom raÄunu koji ukljuÄuje necjelobrojne vremenske derivate u Fickovom prvom zakonu anomalne difuzije. Eksperimentalni podatci o 15 kinetika istraženih u konvektivnom suÅ”ioniku pod utjecajem temperatura u rasponu od 40 do 80 Ā°C u razmaku od 10 Ā°C i debljine kriÅ”ki od 2 do 6 mm u razmaku od 2 mm prikupljeni su iz literature. Prikupljeni eksperimentalni skup podataka bio je na kriÅ”kama jabuke (sorta Golab). Rezultati ove studije usporeÄivani su s nizom od 64 modela tankoslojnog suÅ”enja koji su prethodno objavljeni u literaturi. Sposobnost uklapanja modela usporeÄena je koristeÄi srednju vrijednost srednje kvadratne pogreÅ”ke MRMSE (%) svih kinetika i globalni koeficijent odreÄivanja R2. Konstante i koeficijenti svih modela optimizirani su algoritmom dragonfly programiranim u softveru MATLAB. Rezultati pokazuju da je frakcijski model visoko sposoban opisati krivulju suÅ”enja kriÅ”ki jabuke s koeficijentom utvrÄivanja (R2) 0,99981 i prosjeÄnom srednjom kvadratnom pogreÅ”kom (MRMSE) 0,43 % u usporedbi s najboljim empirijskim modelima s R2 0,99968 i MRMSE 0,61 %.
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Modeliranje vremena suÅ”enja praha Candesartan Cilexetil primjenom tehnike raÄunalne inteligencije
The aim of this work was to use two computational intelligence techniques, namely, artificial neural network (ANN) and support vector regression (SVR), to model the drying time of a pharmaceutical powder Candesartan Cilexetil, which is used for arterial hypertension treatment and heart failure. The experimental data set used in this work has been collected from previously published paper of the drying kinetics of Candesartan Cilexetil using vacuum dryer and under different operating conditions. The comparison between the two models has been conducted using different statistical parameters namely root mean squared error (RMSE) and determination coefficient (R2). Results show that SVR model shows high accuracy in comparison with ANN model to predict the non-linear behaviour of the drying time using pertinent variables with {R2 = 0.9991, RMSE = 0.262} against {R2 = 0.998, RMSE = 0.339} for SVR and ANN, respectively.
This work is licensed under a Creative Commons Attribution 4.0 International License.Cilj ovog rada bio je primjena dvije tehnike raÄunalne inteligencije (umjetne neuronske mreže (ANN) i regresije potpornih vektora (SVR)) za modeliranje vremena suÅ”enja farmaceutskog praha Candesartan Cilexetil, koji se primjenjuje za lijeÄenje arterijske hipertenzije i zatajenje srca. Eksperimentalni skup podataka koriÅ”ten u ovom radu prikupljen je iz prethodno objavljenog rada o kinetici suÅ”enja Candesartan Cilexetila pomoÄu vakuumskog suÅ”ionika i pod razliÄitim radnim uvjetima. Usporedba izmeÄu dva modela provedena je pomoÄu razliÄitih statistiÄkih parametara, odnosno korijenom srednje kvadratne pogreÅ”ke (RMSE) i koeficijenta odreÄivanja (R2). Rezultati su pokazali da u usporedbi s modelom ANN model SVR pokazuje visoku toÄnost za predviÄanje nelinearnog ponaÅ”anja vremena suÅ”enja koristeÄi odgovarajuÄe varijable {R2 = 0,9991, RMSE = 0,262} u odnosu na {R2 = 0,998, RMSE = 0,339} za SVR i ANN.
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Umjetna inteligencija i matematiÄko modeliranje kinetike suÅ”enja farmaceutskog praha
The study aims at modelling the drying kinetics of a pharmaceutical powder with active ingredient Candesartan Cilexetil. The kinetics was carried out in a vacuum dryer at different temperature levels, pressure, initial mass, and water content. The effect of some operating parameters on the drying time was studied. The modelling of drying times was based on the use of experimental design method. The data obtained were adjusted using 17 semi-empirical models, one proposed, a static ANN and DA_SVMR, regrouping all studied kinetics. The proposed model and DA_SVMR model were chosen as the most appropriate to describe the drying kinetics.
This work is licensed under a Creative Commons Attribution 4.0 International License.Cilj rada je modeliranje kinetike suÅ”enja farmaceutskog praha s aktivnim sastojkom Candesartan Cilexetil. Kinetika je izvedena u vakuumskoj suÅ”ilici pri razliÄitim temperaturama, tlaku, poÄetnoj masi i sadržaju vode. ProuÄavan je utjecaj nekih radnih parametara na vrijeme suÅ”enja. Modeliranje vremena suÅ”enja temeljilo se na primjeni eksperimentalne metode dizajna. Dobiveni podatci prilagoÄeni su pomoÄu 17 poluempirijskih modela, jednog predloženog, statiÄkog ANN i DA_SVMR, pregrupirajuÄi svu prouÄavanu kinetiku. Predloženi model i model DA_SVMR pokazali su se kao najprikladniji za opisivanje kinetike suÅ”enja.
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KritiÄna svojstva i acentriÄni Äimbenici modeliranja Äistih spojeva primjenom modela QSPR-SVM i algoritma Dragonfly
This work aimed to model the critical pressure, temperature, volume properties, and acentric factors of 6700 pure compounds based on five relevant descriptors and two thermodynamic properties. To that end, four methods were used, namely, multi-linear regression (MLR), artificial neural networks (ANNs), support vector machines (SVMs) using sequential minimal optimisation (SMO), and hybrid SVM with Dragonfly optimisation algorithm (SVM-DA) to model each property. The results suggested that hybrid SVM-DA had better prediction performance compared to the other models in terms of average absolute relative deviation (AARD%) of {0.7551, 1.962, 1.929, and 2.173} and R2 of {0.9699, 0.9673, 0.9856, and 0.9766} for critical temperature, critical pressure, critical volume, and acentric factor, respectively. The developed models can be used to estimate the property of newly designed compounds only from their molecular structure.Cilj ovog rada bio je modeliranje kritiÄnog tlaka, temperature, volumnih svojstava i acentriÄnih Äimbenika 6700 Äistih spojeva na temelju pet relevantnih deskriptora i dva termodinamiÄka svojstva. U tu svrhu primijenjene su Äetiri metode: viÅ”estruka linearna regresija (MLR), umjetna neuronska mreža (ANN), metoda potpornih vektora (SVM) i algoritam optimizacije Dragonfly
(SVM-DA), koji se za modeliranje svakog svojstva koriste sekvencijalnom minimalnom optimizacijom (SMO) i hibridnim SVM-om. Rezultati su pokazali da hibridni SVM-DA daje bolje predviÄanje u odnosu na ostale modele u smislu postotka prosjeÄnog apsolutnog relativnog odstupanja (AARD%) od {0,7551, 1,962, 1,929 i 2,173} i R2 od {0,9699, 0,9673, 0,9856, i 0,9766} za kritiÄnu temperaturu, kritiÄni tlak, kritiÄni volumen i acentriÄni faktor. Razvijeni modeli mogu se primjenjivati za procjenu svojstava novodizajniranih spojeva samo iz njihove molekularne strukture
Modeliranje membranske filtracije primjenom frakcijskog raÄuna
The aim of this work was to model the deep bed and cake filtration process using an alternative approach based on a fractional calculus (FC). The considered experimental data in this study were extracted from published studies. The data used in FC models contained two inputs - initial concentration and time, and volume of filtrate as an output. The FC kinetic constants were tuned by fitting the experimental and predicted data through Dragonfly algorithm implemented in MATLAB programming software. The performance of the developed models was assessed using different metrics by comparing the experimental against the predicted data. The developed fractional model with nth order presented very acceptable metrics in comparison to the pseudo-nth order and displayed strong potential for estimating the volume of filtrate.
This work is licensed under a Creative Commons Attribution 4.0 International License.Cilj ovog rada bio je modelirati proces dubinske filtracije i filtracije kroz filtarski kolaÄ primjenom alternativnog pristupa temeljenog na frakcijskom raÄunu (FC). Eksperimentalni podatci koji su koriÅ”teni u ovom radu preuzeti su iz dostupnih objavljenih radova. Podatci za FC modele sadržavali su dva ulaza: poÄetnu koncentraciju i vrijeme, te volumen filtrata kao jedini izlaz. KinetiÄke konstante FC-a podeÅ”ene su ugaÄanjem predviÄenih i eksperimentalnih podataka primjenom Dragonfly algoritma implementiranog u raÄunalnom programu MATLAB. Karakteristike razvijenih modela procijenjene su usporeÄivanjem predviÄenih s eksperimentalnim podatcima kroz viÅ”e statistiÄkih pokazatelja. Razvijeni frakcijski model n-tog reda pokazao je vrlo dobre karakteristike u usporedbi s modelom pseudo-n-tog reda Äime je iskazao visok potencijal za primjenu u procjeni volumena filtrata.
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Modeliranje umjetne neuronske mreže viÅ”esustavnom dinamiÄkom adsorpcijom organskih oneÄiÅ”ÄujuÄih tvari na aktivnom ugljenu
The aim of this work was to model multi-system dynamic adsorption using an artificial intelligence technique. A set of data points, collected from scientific papers containing the dynamic adsorption kinetics on activated carbon, was used to build the artificial neural network (ANN). The studied parameters were molar mass, initial concentration, flow rate, bed height, particle diameter, BET surface area, average pore diameter, time, and concentration of dimensionless effluents. Results showed that the optimized ANN was obtained with a high correlation coefficient, R = 0.997, a root mean square error of RMSE = 0.029, and a mean absolute deviation of AAD (%) = 1.810 during the generalisation phase. Furthermore, a sensitivity analysis was also conducted using the inverse artificial neural network method to study the effect of all the inputs on the dynamic adsorption. Also in this work, the traceability of the estimated results was conducted by developing a graphical user interface.
This work is licensed under a Creative Commons Attribution 4.0 International License.Cilj ovog rada bio je modelirati viÅ”esustavnu dinamiÄku adsorpciju tehnikom umjetne inteligencije. Za izradu umjetne neuronske mreže (ANN) upotrijebljen je skup podataka prikupljen iz znanstvenih radova koji sadrže kinetiku dinamiÄke adsorpcije na aktivnom ugljenu. Ispitivani parametri bili su: molarna masa, poÄetna koncentracija, brzina protoka, visina sloja, promjer Äestica, povrÅ”ina BET, prosjeÄni promjer pora, vrijeme i koncentracija bezdimenzijskih otpadnih voda. Rezultati su pokazali da je tijekom faze generalizacije dobiven optimiran ANN s visokim koeficijentom korelacije, R = 0,997, korijenom srednje kvadratne pogreÅ”ke RMSE = 0,029 i srednjim apsolutnim odstupanjem AAD (%) = 1,810. Dodatno, provedena je i analiza osjetljivosti primjenom metode inverzne umjetne neuronske mreže kako bi se prouÄio uÄinak svih ulaza na dinamiÄku adsorpciju. U radu je provedena i sljedivost procijenjenih rezultata razvojem grafiÄkog korisniÄkog suÄelja.
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DA-SVM, MLR, PLS i OLS modeliranje kumulativnog otpuŔtanja Tramadola iz formulacija inkapsuliranih s PCL i PVP
This work aimed to model the kinetics of cumulative drug release from formulations based on encapsulation by biodegradable polycaprolactone and polyvinylpyrrolidone polymers. Different ratios of the polymerswere prepared by a solvent evaporation method using Span 20 and Span 80 as surfactants. The cumulative drug release was estimated depending on the formulation component and time. Four models: hybrid model of support vector machine and dragonfly algorithm (DA-SVM), partial least squares (PLS) model, multiple linear regression (MLR) model, and ordinary least squared (OLS) model, were developed and compared. The statistical analysis proved there were no issues in variable inputs. The results showed that the DA-SVM model gave a better result where a determination coefficient was close to one and RMSE error close to zero. A graphical interface was built to calculate the cumulative drug release.
This work is licensed under a Creative Commons Attribution 4.0 International License.Cilj ovog rada bio je modeliranje kinetike kumulativnog otpuÅ”tanja lijeka iz formulacija inkapsuliranih biorazgradivim polikaprolaktonom i polivinilpirolidonom. RazliÄiti omjeri polimera pripremljeni su isparavanjem otapala uz upotrebu Span 20 i Span 80 kao povrÅ”inski aktivnih tvari. U modeliranju kinetike primijenjena su Äetiri pristupa: hibridni pristup kombiniranjem metode potpornih vektora i Dragonfly algoritma (DA-SVM), metoda parcijalnih najmanjih kvadrata (PLS), viÅ”estruka linearna regresija (MLR) te metoda najmanjih kvadrata (OLS). Provedena je usporedba kvalitete predviÄanja kumulativnog otpuÅ”tanja lijeka, ovisno o primijenjenom polimeru i vremenu. StatistiÄka analiza nije ukazala na probleme s odabranim ulaznim varijablama. Rezultati su pokazali superiornost predviÄanja DA-SVM modelom uz koeficijent determinacije blizu jedinice te RMSE pogreÅ”ku blizu nule. Za izraÄun kumulativnog otpuÅ”tanja lijeka konstruirano je grafiÄko suÄelje.
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PraktiÄni alat umjetne neuronske mreže za predviÄanje kompetitivne adsorpcije bojila na polimernoj nanoarhitekturi gemini
The objective of this study was to model the removal efficiency of ternary adsorption system using feed-forward back propagation artificial neural network (FFBP-ANN). The ANN model was trained with LevenbergāMarquardt back propagation algorithm and the best model was found with the architecture of {9-11-4-3} neurons for the input layer, first and second hidden layers, and the output layer, respectively, based on two metrics, namely, mean squared error (MSE) = (0.2717ā0.5445) and determination coefficient (R2) = (0.9997ā0.9999). Results confirmed the robustness and the efficiency of the developed ANN model to model the adsorption process.
This work is licensed under a Creative Commons Attribution 4.0 International License.Cilj ove studije bio je modelirati uÄinkovitost uklanjanja ternarnog adsorpcijskog sustava pomoÄu viÅ”eslojne unaprijedne neuronske mreže s povratnim rasprostiranjem pogreÅ”ke (FFBP-ANN). Model ANN-a uÄen je algoritmom LevenbergāMarquardt, a najbolji model bio je s arhitekturom {9-11-4-3} neurona za ulazni, prvi i drugi skriveni sloj te izlazni sloj, na temelju dvaju metriÄkih pokazatelja: srednje kvadratne pogreÅ”ke (MSE) = (0,2717 ā 0,5445) i koeficijenta odreÄivanja (R2) = (0,9997 ā 0,9999). Rezultati su potvrdili robusnost i uÄinkovitost razvijenog ANN modela za modeliranje procesa adsorpcije.
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Ternarno viÅ”ekomponentno modeliranje adsorpcije primjenom ANN-a, LS-SVR-a i SVR-a ā studija sluÄaja
The aim of this work was to develop three artificial intelligence-based methods to model the ternary adsorption of heavy metal ions {Pb2+, Hg2+, Cd2+, Cu2+, Zn2+, Ni2+, Cr4+} on different adsorbates {activated carbon, chitosan, Danish peat, Heilongjiang peat, carbon sunflower head, and carbon sunflower stem). Results show that support vector regression (SVR) performed slightly better, more accurate, stable, and more rapid than least-square support vector regression (LS-SVR) and artificial neural networks (ANN). The SVR model is highly recommended for estimating the ternary adsorption kinetics of a multicomponent system.
This work is licensed under a Creative Commons Attribution 4.0 International License.Cilj ovog rada bio je razviti tri metode temeljene na umjetnoj inteligenciji za modeliranje trostruke adsorpcije iona teÅ”kih metala {Pb2+, Hg2+, Cd2+, Cu2+, Zn2+, Ni2+, Cr4+} na razliÄitim adsorbatima {aktivni ugljen, kitozan, danski treset, treset Heilongjiang, ugljik glave suncokreta i ugljik stabljike suncokreta). Rezultati pokazuju da se regresija potpornih vektora (SVR) pokazala neÅ”to boljom, preciznijom, stabilnijom i bržom od regresije potpornih vektora najmanjih kvadrata
(LS-SVR) i umjetnih neuronskih mreža (ANN). Za procjenu kinetike trostrukog adsorpcijskog sustava viÅ”ekomponentnog sustava preporuÄuje se model SVR.
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