Hybrid chemometric approach for estimating the heat of detonation of aromatic energetic compounds

• Main Authors: Hayatullahi B. Adeyemo, Taoreed O. Owolabi, Muhammad A. Suleiman, Kabiru O. Akande, Jamal Alhiyafi, Sola Fayose, Sunday O. Olatunji
• Format: Article
• Language: English
• Published: Elsevier 2019-07-01
• Series: Heliyon
• Subjects: Materials science; Heat of detonation; Organic energetic compounds; Support vector regression; Gravitational search algorithm
• Online Access: http://www.sciencedirect.com/science/article/pii/S2405844019356956

This work presents an elegant technique for estimating the heat of detonation (HD) of thirty organic energetic compounds by combining support vector regression (SVR) and gravitational search algorithm (GSA). The work shows that numbers of nitrogen and oxygen atoms as well as the compound molar mass are sufficient as descriptors. On the basis of three performance measuring parameters, the hybrid GSA-SVR outperforms Mortimer and Kamlet (1968), Mohammad and Hamid (2004) and Mohammad (2006) models with performance improvement of 93.951%, 86.197%, and 47.104%, respectively. The superior performance demonstrated by the proposed method would be of immense significance in containing the potential damage of the explosives through quick estimation of HD of organic energetic compounds without loss of experimental precision.