Inference and Re-classification of TOF-SIMS Fragments for the Identification of Organic Compounds

Abstract

A procedure for the identification of organic compounds by inference and re-classification of Ga primary ion TOF-SIMS fragments is proposed. The procedure is capable of rapid identification of newly appeared organic compounds or/and of them during the synthetic process. In this experiment, considering that this method might be applied to the polymer surface analysis we employed polymer additives: 4-hydroxy-3,5-di-t-butyl phenyl propionate group and related ones, as examples. Fragments appeared in the mass spectra could be inferred considering raw materials for synthesis, functional radicals that may consist of fragments from organic compounds, and the synthesis process of the sample compounds. Further, employing ca. 70 polymer additives, an identification procedure of some organic compounds was proposed, in which the identification could be performed through several stages of classification programs of fragment structures (formulas) inferred from the mass spectra of measured organic compounds.