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化学进展 1999, Vol. 11 Issue (02): 173- 前一篇   后一篇

• 综述与评论 •

关于统计学中一个新兴化学分支学科的建立、定义和教育

毕开顺;徐筱杰;王玺;罗旭   

  1. 北京大学化学与分子工程学院;沈阳药科大学
  • 出版日期:1999-05-24 发布日期:1999-05-24

On the Establishment,Definition and Education of A New Branch of Chemistry in Statistics

Luo Xu;Wang Xi;Bi Kaishun;Xu Xiaojie   

  1. Shenyang Pharmaceutical University, Shenyang 110015, China College of Chemistry and Molecular Engineering, Peking University,Beijing 100871, China"
  • Online:1999-05-24 Published:1999-05-24

本文追溯了统计学发展、建立中的大事, 陈述了它的定义及其化学分支发展、建立的梗概; 鉴于化学界对该新兴化学分支学科的名称长期存在争议, 提出了以化学统计学而不以化学计量学为该学科名称的理由, 把化学统计学定义为一个研究有关数据的收集或产生、描述、分析、综合和解释, 以获得新化学知识或信息的学科; 阐明了许多公认属于统计学的方法, 如显著性检验、方差分析、回归和相关, 以及一些尚未认定属于统计学的方法, 如模型建立、蒙特卡罗方法、傅立叶变换和人工神经网络, 都含有统计学5 个内涵中的一个或多个; 探讨了化学统计学家成长的模式, 认为当务之急是把化学统计学纳入化学专业的教学计划, 以培养懂统计学的化学家。

Events contributing to the establishment of statistics—the science of data—and its chemical branch are epitomized. As the new chemical branch named chemometrics or chemstatistics has been disputed in the circles of chemistry for along time, reasons for adopting chemstatistics are given, which is defined as the science of gathering or generating, describing, summarizing and interpreting the data concerned to acquire new chemical knowledge or information. The fact that many traditional statistical methods, such as significance tests, analysis of variance, regression and correlation, and some others not usually considered statistical, such as model building, Monte Carlo method, Fourier transformation, artificial nerval networks and pattern recognition, each contains one or more of the five connotations of statistics is expounded. The regular pattern that a chemstatistician grows up is approached. The urgent task is to include chemstatistics in the undergraduate or graduate curriculum of chemistry specialty. The goal of the project is to nurture chemists who know statistics.

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[1 ] 国家教委科技司, 高等学校科技指南, 科学出版社, 1994, 158, 181.
[2 ] 胡孝绳, 统计学, 木屋学会(Log Cabin Society) , 新加坡, 1978, 1—8.
[3 ] Sachs L , Applied Statistics, Springer-Verlag, New York, 1982, 3—6.
[4 ] Bennett C, Franklin N L , Statistical Analysisin Chemistryand the Chemical Industry , Wiley, New York, 1954.
[5 ] Nalimov V V , The Applicationof Mathematical Statisticsto Chemical Analysis, Pergamon Press,London, 1963.
[6 ] Youmans H L , Statistics for Chemistry , Charles E. Merrill Publishing Company, A Bell & Howell Company, Columbus, Ohio, 1973.
[7 ] 罗旭, 化学统计学基础, 辽宁人民出版社, 1985, 33—65.
[8 ] 李培惕, 实验的数学处理, 科学出版社, 北京, 1980, 305—334, 263—304.
[9 ] Sharaf M A , Illman D L , Kowalski B R, Chemometrics, Wiley, 1986.
[10 ] 俞汝勤, 化学计量学导论, 湖南教育出版社, 长沙, 1991.
[11 ] 许禄, 化学计量学方法, 科学出版社, 北京, 1995.
[12 ] Kowalski B R, Chemometrics: Theoryand Application, American Chemical Society, Washington D C, 1977,vii.
[13 ] Brown S D, Sum S T , Despagne F, Anal. Chem. , 1996, 68 (12) , 21R.
[14 ] Brown S D, Bear R S Jr, Blank T B, Anal. Chem. , 1992, 64 (12) , 22R.
[15 ] Owen D B, Statistics: Textbooksand Monographs, Marcel Dekker, New York, 1995.
[16 ] Brown S D, Chemom. Intell. Lab. Syst. , 1995, 30, 49—58.
[17 ] Laitinen H A. Harris W E, Chemical Analysis, McGraw -Hill, New York, 1975, 565—582.
[18 ] Cox D R, Planning of Experiments, Wiley, New York, 1992, 1—22.
[19 ] Brandt S, Statistical and Computational Methodsin Data Analysis, North-Holland Publishing Company, New York, 1983, 242—249.
[20 ] Kaiser R E, Oelrich E, Optimizationin H P L C, Dr. Alfred Huthig Verlag, New York, 1981, 13—27.
[21 ] Kateman G, Pijpers F W , Quality Controlin Analytical Chemistry , Wiley, New York, 1981, 217—224.
[22 ] Hahn G J , Deming S N , Biemann K,in Statistics Presentedat the Eastern Analytical Symposium (ed.Hirsh R F ) , The Franklin Institute Press, Philadelphia, 1978, 3—29, 31—55, 259—274, 215—258.
[23 ] 中国科学院数学研究所概率统计室, 常用数理统计表, 科学出版社, 北京, 1974, 35— 37, 38—63,143.
[24 ] 钟大放(Zhong D F) , 王玺(Wang X) , 罗旭(Luo X) , 药学学报(Acta Pharmaceutica Sinica) , 1984,21 (2) , 130—136.
[25 ] Davies O L , Goldsmith P L , Statistical Methodsin Researchand Production, Longman, London,1980, 378—380, 409—422, 237—303.
[26 ] 杨清健, 计算物理, 上海科学技术出版社, 上海, 1989, 133—149, 161—167.
[27 ] 王玺(Wang X) , 周炬(Zhou J ) , 毕开顺(Bi K S) 等, 药学学报(Acta Pharmaceutica Sinica) , 1995, 30(12) , 925—930.
[28 ] 茆诗松, 丁元, 周纪芗等, 回归分析及其试验设计, 华东师范大学出版社, 上海, 1981, 74—108.
[29 ] Meyer S T , Data Analysis for Scientistsand Engineers, Wiley, New York, 1975, 49—97, 39—48.
[30 ] Williams D H, Fleming I, Spectroscopic Methodsin Organic Chemistry , McGraw-Hill, New York,1995, 112—144.
[31 ] Oschkinet H, Muller T , Dieckmann T , Angew. Chem. Int. Ed. Engl. , 1994, 33, 277—293.
[32 ] Skoog D A , West D M , Principlesof Instrumental Analysis, Sounders College, Philadelphia, 1980,738—743, 247—254.
[33 ] Montgomery D C, Designand Analysisof Experiments, Wiley, New York, 1978, 166—179.
[34 ] 中国科学院计算中心概率统计组, 概率统计计算, 科学出版社, 北京, 1979, 77—104, 297—341.
[35 ] 何明一, 神经计算, 西安电子科技大学出版社, 西安, 1992, 3—27.
[36 ] 乔延江(Qiao Y j) , 王玺(Wang X) , 毕开顺(Bi K S) 等, 药学学报(Acta Pharmaceutica Sinica ) ,1995, 30 (9) , 698—701.
[37 ] Bishop C, Nerval Networks for Pattern Recognition. Oxford Unviersity Press, Oxford, U K, 1995.
[38 ] Fu K S, Applicationsof Pattern Recognition, CRC Press, Boca Raton, 1982, 2—6.
[39 ] 罗旭(Luo X) , 毕开顺(Bi K S) , 王玺(Wang X) , 药学学报(Acta Pharmaceutica Sinica) , 1993, 28(12) , 936—940.
[40 ] Luo X, Wei M J , Hong F S,in Computers Chemistry Monograph Series (ed. Editorial Board of Computersand Applied Chemistry) , Science Press, Beijing, 1991, 102—110.
[41 ] 乔延江(Qiao Y J ) , 吴刚(Wu G) , 王玺(Wang X) 等, 分析化学(Chinese Journal of Analytical Chemistry ) , 1995, 23 (6) , 634—638.
[42 ] Kovats E,in Advancesin Chromatographyvol. 1 (eds. Giddings J C, Keller R A ) , Dekker, New York, 1965, 229.
[43 ] 罗旭(Luo X) , 王玺(Wang X) , 程黎放(Cheng L F ) , 高等学校化学学报(Chemical Journal of Chinese Universities) , 1995, 6 (1) , 61—63.
[44 ] 周江文, 误差理论, 测绘出版社, 北京, 1979, 88—90.

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