An expert system for the interpretation of pyrolysis mass spectra of condensation polymers

Georgakopoulos, CG; Statheropoulos, MC; Montaudo, G

dc.contributor.author	Georgakopoulos, CG	en
dc.contributor.author	Statheropoulos, MC	en
dc.contributor.author	Montaudo, G	en
dc.date.accessioned	2014-03-01T01:13:34Z
dc.date.available	2014-03-01T01:13:34Z
dc.date.issued	1998	en
dc.identifier.issn	0003-2670	en
dc.identifier.uri	https://dspace.lib.ntua.gr/xmlui/handle/123456789/12572
dc.subject	Factor Model	en
dc.subject	Information Presentation	en
dc.subject	Knowledge Base	en
dc.subject	Mass Spectrometer	en
dc.subject	Mass Spectrometry	en
dc.subject	Programming Language	en
dc.subject	Spectrum	en
dc.subject	User Interaction	en
dc.subject	Electron Impact	en
dc.subject	Expert System	en
dc.subject	Mass Spectra	en
dc.subject.classification	Chemistry, Analytical	en
dc.subject.other	imide	en
dc.subject.other	polyamide	en
dc.subject.other	polycarbonate	en
dc.subject.other	polyester	en
dc.subject.other	polyether derivative	en
dc.subject.other	polymer	en
dc.subject.other	polyphosphagene	en
dc.subject.other	polysiloxane	en
dc.subject.other	polysulfone	en
dc.subject.other	polyurethan	en
dc.subject.other	schiff base	en
dc.subject.other	sulfide	en
dc.subject.other	unclassified drug	en
dc.subject.other	urea derivative	en
dc.subject.other	algorithm	en
dc.subject.other	article	en
dc.subject.other	computer program	en
dc.subject.other	desorption	en
dc.subject.other	expert system	en
dc.subject.other	ionization	en
dc.subject.other	mass spectrometry	en
dc.subject.other	polymerization	en
dc.subject.other	priority journal	en
dc.subject.other	pyrolysis	en
dc.title	An expert system for the interpretation of pyrolysis mass spectra of condensation polymers	en
heal.type	journalArticle	en
heal.identifier.primary	10.1016/S0003-2670(97)00632-6	en
heal.identifier.secondary	http://dx.doi.org/10.1016/S0003-2670(97)00632-6	en
heal.language	English	en
heal.publicationDate	1998	en
heal.abstract	The PROLOG programming language was used for the construction of the Expert System (ES) HEPHESTUS used in the interpretation of pyrolysis mass spectra of condensation polymers, such as polyamides, polycarbonates, polyethers, polyesters, polyureas, polyurethanes, polyimides, polysulphides, polysulfones, polyschiff bases, polysiloxanes and polyphosphagenes. The ES can be applied to Pyrolysis Mass Spectrometry (PyMS) spectra of polymers using Electron Impact, Chemical Ionisation or Desorption Chemical Ionisation modes. The sample is introduced and pyrolysed directly in the source of the mass spectrometer. The ES knowledge base is organised in a tree form, based on polymer structures. The inference mechanism uses empirical algorithms and the autocorrelation algorithm to determine important information present in the unknown polymer spectrum. Possible solutions are proposed using the Certainty Factor model and based on the rules of the knowledge base. The autocorrelation algorithm, used to determine the repeating unit, gave 57.3% of successes and 42.7% not best choices. Among the not best choices the 23.3% were failures. For the same purpose, the empirical algorithm gave 68.5% successes and 31.5% not best choices (among them 35.7% were failures). User interaction improves the ES's performance to propose the correct polymer (94.4% of the trials were the best choices). (C) 1998 Elsevier Science B.V.	en
heal.publisher	ELSEVIER SCIENCE BV	en
heal.journalName	Analytica Chimica Acta	en
dc.identifier.doi	10.1016/S0003-2670(97)00632-6	en
dc.identifier.isi	ISI:000072448200021	en
dc.identifier.volume	359	en
dc.identifier.issue	1-2	en
dc.identifier.spage	213	en
dc.identifier.epage	225	en