Computer-Assisted Structure Identification of Unknown Mass Spectra

Fast gas chromatography/mass spectrometry analysis in support of risk-based decisions

“…The reduction in sample costs over the years can, in part, be attributed to the mass production of more reliable instruments and GC columns and the early pioneers who integrated computers with GC/MSs to provide on-line computer control with increased data analysis automation. [1][2][3][4][5][6][7] Improvements in mass spectral and peak deconvolution routines [8][9][10][11] , statistical methods of analysis [12][13][14] and automated library searches [15][16][17] further decreased data reduction times.…”

Essential oils and related products

“…The mass spectra and relative gas chromatographic retention times of 19 irregular monoterpenes were ascertained by Epstein et al (112). Systems for computer-assisted structure identification of unknown terpene mass spectra were developed by Venkataraghaven et al (455). The systems are availahle on a computer network from an IBM-370/168 computer system at Cornell University.…”