Data Mining in Chemometrics: Sub-structures Learning via Peak Combinations Searching in Mass Spectra

by Yu Tang, Yi-Zeng Liang and Kai-Tai Fang

Journal of Data Science, v.1, no.4, 481-496

Abstract

In this paper, a new approach of finding sub-structures in chemical compounds by searching peak combinations in mass spectra is given. Based on these peak combinations, further identification and classification methods are also proposed. As an application of these methods, saturated Alcohol and Ether are classified efficiently by using a variable selection method.

Homepage | Table of Contents | Full Text of This Article