Selective Data Reduction in Gas Chromatography/Infrared Spectrometry

Bulletin of the Korean chemical society

Dongjin Pyo¹  Hyundu Shin¹ 

关键词: Selective data reduction;    Infrared data;    Pattern search;    Fingerprint region.;   

DOI  :  

学科分类：化学（综合）

来源: Korean Chemical Society

【 摘 要 】

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

【 授权许可】

Unknown