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Statements

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Joint Expert Speciation System Joint Expert Speciation System
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El Joint Expert Speciation System (JESS) és un paquet de programari d'ordinador i de dades desenvolupats en mode col·laboratiu a la Universitat Murdoch i en altres indrets per investigadors interessats en la termodinàmica química de solucions aquoses amb aplicacions importants a la indústria, bioquímica, medicina i l'ambient. JESS utilitza informació extreta de publicacions científiques químiques, emmagatzemades en bases de dades conforme a múltiples propietats químiques, i aconsegueix dotar-les de coherència entre fonts freqüentment discrepants per mètodes automàtics. Joint Expert Speciation System (JESS) is a package of computer software and data developed collaboratively at Murdoch University and elsewhere by researchers interested in the chemical thermodynamics of water solutions with important applications in industry, biochemistry, medicine and the environment. Using information from the chemical literature, stored in databases for numerous chemical properties, JESS achieves coherence between frequently conflicting sources by automatic methods.
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Joint Expert Speciation System (JESS) is a package of computer software and data developed collaboratively at Murdoch University and elsewhere by researchers interested in the chemical thermodynamics of water solutions with important applications in industry, biochemistry, medicine and the environment. Using information from the chemical literature, stored in databases for numerous chemical properties, JESS achieves coherence between frequently conflicting sources by automatic methods. JESS places a strong emphasis on the concept of (i.e. the identity and relative abundance of different chemical entities which may be present), which can be predicted from known stability constants of metal-ligand complexes. Characteristic quantities for water solutions such as solubilities, equilibrium constants, activity coefficients, heat capacities and densities can be calculated from changes in the chemical speciation. Recent examples of practical problems that can be investigated by JESS include kidney stones (mineral precipitation and dissolution in the kidney) and Wilson’s disease (copper physiology in the human eye). El Joint Expert Speciation System (JESS) és un paquet de programari d'ordinador i de dades desenvolupats en mode col·laboratiu a la Universitat Murdoch i en altres indrets per investigadors interessats en la termodinàmica química de solucions aquoses amb aplicacions importants a la indústria, bioquímica, medicina i l'ambient. JESS utilitza informació extreta de publicacions científiques químiques, emmagatzemades en bases de dades conforme a múltiples propietats químiques, i aconsegueix dotar-les de coherència entre fonts freqüentment discrepants per mètodes automàtics. JESS posa un èmfasi particular en el concepte d'especiació química (és a dir. la identitat i abundància relativa de les diferents entitats químiques que poden estar presents), que poden ser pronosticats a partir de constants d'estabilitat de complexos de metall-lligand conegudes. A partir de canvis en l'especiació química poden calcular-se quantitats característiques de solucions aquoses com ara solubilitats, constants d'equilibri, coeficients d'activitat, capacitats tèrmiques i densitats. Alguns exemples recents de problemes pràctics que poden ser investigats amb JESS són la litiasi renal (precipitació de mineral i dissolució en el ronyó) i la malaltia de Wilson (fisiologia del coure en l'ull humà).
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