主成分分析与主成分回归.ppt

2017-2-27 20:57:33 http:// ./bbs 1. Introduction 1. Introduction 主成分分析与主成分回归 ponent Analysis and Regression 2. PCA 2. PCA 3. PCR 3. PCR ? 2017-2-27 20:57:33 http:// ./bbs 1. Introduction Chemometrics Chemometrics Necessary Knowledge Necessary Knowledge Chemometrics Chemometrics . 1970S 发展 . 交叉学科 . 现代仪器 . 一个例子 1971 :瑞典人 S. Wold 基金项目定名时首提 1974 : S. Wold 和 . Kowalski 倡议在西雅图首开学术会议新创学术刊物 J. Chem. Info. Comp. Sci . J. Chemometrics Chemom . Intell . Lab. Syst .化学计量学与计量关系 Chemometrics Stoichiometry 需要化学计量学获得更多信息 BACK 应用数学、统计学、与计算机科学的手段设计或优化量测方法,并通过解析数据最大限度地获取化学及相关信息。化学分析化学数学统计学计算机科学接口 A New trend in Analytical Chemistry - A New trend in Analytical Chemistry - -- -- Hyphenated Instrument ( Hyphenated Instrument ( 聯用儀器聯用儀器) ) Separation Instrument Signal Instrument HPLC DAD (diode-array detector) GC MS (Mass-spectrometer) HPLC-DAD HPLC-DAD ?? Get more data Get more data 100 200 300 400 500 600 700 800 0 1 2 3 4 x 10 6 Retention time(s) Intensity A B 3D chromatogram HPLC chromatogram of nuclueside of Cordyceps Sinensis ( 冬蟲草) at one wavelength GC-MS GC-MS GC chromatogram of peptic powder ( 平胃散) Mass spectrum taken at retention time minutes BACK ?? Two-way data Two-way data containing both containing both chromatography and chromatography and spectra spectra ; ; ?? Data matrix with Data matrix with more than 80 more than 80 Megabytes; Megabytes; ?? Data base of lots of Data base of lots of chemical standards chemical standards 梁逸曾教授的经历梁逸曾教授的经历 05 10 15 20 25 30 35 -200 0 200 400 600 800 1000 1200 1 2 34 5 6 78 9 10 11 12 13 14 Time/min mAU美国标准局美国标准局 16 16组分组分 PAH PAH 混合物标样混合物标样( ( Sulpeco Sulpeco ) ) 已知峰已知峰 9 9为苯并为苯并[ [a] a]蒽和屈蒽和屈, ,峰峰14 14为苯并芘和二苯并蒽的二组分重叠峰为苯并芘和二苯并蒽的二组分重叠峰 BACK Next 芴芴、苊、菲三混合、苊、菲三混合 Peaks 5 and 6 in the plot Peaks 5 and 6 in the plot 峰峰5 5、峰、峰 6 6的演进特征投影图的演进特征投影图峰峰5 5的的前前5 5个特征值依次为个特征值依次为 16382 16382 , ,243