无机物及矿物红外光谱的计算机检索——光谱特征选择与压缩数据库检索

在最优化理论基础上利用Shannon公式完成了对光谱特征通道的选择。检索有效波数区间大部集中在1660—400cm~(-1)。对数据库有的物质的扫描光谱检索时,系统准确度为1.00,精密度0.85。对数据库不含的未知样检索表明,系统有可信赖的解析能力。所用匹配算法对仪器、压片厚度、浓度及少量杂质不敏感。系统检索一张光谱平仅约0.98s。     

IR SPECTRA RETRIEVAL FOR INORGANIC COMPOUNDS AND MINERALS——FEATURE SELECTION AND DATA COMPRESSION

Spectral feature channels are selected based on the optimization theory and by makinguse of Shannon's formula with main effective wavenumber regions ranging from 1600 cm~(-1)to 400 cm~(-1). Ten characteristic codes are sufficient for retrieving a spectrum using the spec-tral data re-compressed in the selected channels. Results of retrieving 50 substances includ-ed in the databank show that the accuracy and the precision of the system are 1.00 and 0.85respectively. Results of retrieving substances not included in the databank show a credibleinterpretative capacity of the system. The average time for retrieving a spectrum is ca.0. 98s.