In this paper, the peak detection algorithm was developed for the purpose of screening of the target compounds. Algorithm is divided into searching the characteristic ion and peak detection. The heuristic knowledge about analytical chemistry was applied for the searching the characteristic ion. Peak detection was accomplished in comparison with the peak identification strings and pattern strings around the retention time. Pattern strings are composed with the number which generated by pattern identification function. The variables of pattern identification function are the codes which represent the difference of two adjacent abundances Some of the free steroids were selected to demonstrate the proposed algorithm.