Selective data reduction in gas chromatography/infrared spectrometry

As gas chromatography/infrared spectrometry (GC/IR) becomes routinely avali able, methods must be developed to deal with the large amount of data produ ced. We demonstrate computer methods that quickly search through a large da ta file, locating those spectra that display a spectral feature of interest . Based on a modified library search routine, these selective data reductio n methods retrieve all or nearly all of the compounds of interest, while re jecting the vast majority of unrelated compounds. To overcome the shifting problem of IR spectra, a search method of moving the average pattern was de signed. In this moving pattern search, the average pattern of a particular functional group was not held stationary, but was allowed to be moved a lit tle bit right and left.