title: Optimization of the separation of organic explosives by capillary electrophoresis with artificial neural networks.
abstract: The separation of 12 explosives by capillary electrophoresis was optimized with the aid of artificial neural networks (ANNs). The selectivity of the separation was manipulated by varying the concentration of sodium dodecyl sulfate (SDS) and the pH of the electrolyte, while maintaining the buffer concentration at 10 mM borate. The concentration of SDS and the electrolyte pH were used as input variables and the mobility of the explosives were used as output variables for the ANN. In total, eight experiments were performed based on a factorial design to train a variety of artificial neural network architectures. A further three experiments were required to train ANN architectures to adequately model the experimental space. A product resolution response surface was constructed based on the predicted mobilities of the best performing ANN. This response surface pointed to two optima; pH 9.0-9.1 and 60-65 mM SDS, and pH 8.4-8.6 and 50-60 mM SDS. Separation of all 12 explosives was achieved at the second optimum. The separation was further improved by changing the capillary to an extended cell detection window and reducing the diameter of the capillary from 75 microm to 50 microm. This provided a more efficient separation without compromising detection sensitivity.
authors.affiliation: Centre for Forensic Science, Department of Chemistry, Materials and Forensic Science University of Technology, Sydney. PO Box 123, Broadway, NSW, Australia, 2007.
authors.forename: Sonia
authors.initials: S
authors.lastname: Casamento
authors.forename: Ben
authors.initials: B
authors.lastname: Kwok
authors.forename: Claude
authors.initials: C
authors.lastname: Roux
authors.forename: Michael
authors.initials: M
authors.lastname: Dawson
authors.forename: Philip
authors.initials: P
authors.lastname: Doble
mesh_terms: D000814:Aniline Compounds / Q000737:chemistry; D001392:Azocines / Q000737:chemistry; D004136:Dinitrobenzenes / Q000737:chemistry; D019075:Electrophoresis, Capillary; D005107:Explosions; D005554:Forensic Medicine / Q000379:methods; D006573:Heterocyclic Compounds, 1-Ring / Q000737:chemistry; D016571:Neural Networks, Computer; D009578:Nitrobenzenes / Q000737:chemistry; D010088:Oxidoreductases / Q000737:chemistry; D012997:Solvents / Q000737:chemistry; D014050:Toluene / Q000031:analogs & derivatives / Q000737:chemistry; D014227:Triazines / Q000737:chemistry; D014303:Trinitrotoluene / Q000737:chemistry
chemical_list: D000814:Aniline Compounds; D001392:Azocines; D004136:Dinitrobenzenes; D006573:Heterocyclic Compounds, 1-Ring; D009578:Nitrobenzenes; D012997:Solvents; D014227:Triazines; D014303:Trinitrotoluene; D014050:Toluene; D010088:Oxidoreductases; C098939:pentaerythritol tetranitrate reductase; C015384:nitramine; C007950:octogen; C009160:cyclonite