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Nonlinear Factor Analysis using HEP Neural Network and Its Application to Pharmaceutical and Medical Data

Research Project

Project/Area Number 13672253
Research Category

Grant-in-Aid for Scientific Research (C)

Allocation TypeSingle-year Grants
Section一般
Research Field Physical pharmacy
Research InstitutionOsaka University

Principal Investigator

TAKAGI Tatsuya  Osaka University, Graduate School of Pharmaceutical Sciences, Professor, 薬学研究科, 教授 (80144517)

Co-Investigator(Kenkyū-buntansha) YASUNAGA Teruo  Osaka University, Genome information Research Center, Professor, 遺伝情報実験センター, 教授 (20260630)
Project Period (FY) 2001 – 2002
Project Status Completed (Fiscal Year 2002)
Budget Amount *help
¥1,600,000 (Direct Cost: ¥1,600,000)
Fiscal Year 2002: ¥700,000 (Direct Cost: ¥700,000)
Fiscal Year 2001: ¥900,000 (Direct Cost: ¥900,000)
Keywordsmetric pharmaceutical science / principal component analysis / independent component analysis / profiling analysis / nonlinear problem / nonlinear classification / factor analysis / Profiling Analysis / 非線形主成分分析 / ニューラルネットワーク / 教師なし学習 / Hebbian学習 / コンピュータ集約型統計法 / 多次元尺度構成法 / 自己組織化ニューラルネット / 5層砂時計型ニューラルネット
Research Abstract

We improved the algorithm for nonlinear factor analysis using Hebbian learning method proposed by Oja et al in order to carry out independent component analysis, and wrote a program for it. This method, which is completely different from well-known error backpropagation learning method, enables us to carry out independent component analysis more effectively. Although the learning method is based on the Oja's method that uses only one activation function, we use several activation functions as follws:
Wj(t+1)=Wj(t)+Exfj{x'(t)Wj(t)}diag{sign(cj(t))}
In addition, weight coefficients at the time when the variance of output values is maximized are adopted. The throughout algorithm is as folloes:
(1) Principal component scores of raw data are used as input data.
(2) The data are standardized.
(3) Weight coefficients, Wj, are calculated, and are replaced by W(t) obtained by the equation, W'(t)=W(t)/||W(t)||.
(4) cj(t) are calculated using the equation above.
(5) The ratio of the cases, r, of which the signs of cj calculated using the j th activation function are different with each other after t times learnings is calculated. Then, using the ratios, principal component scores, z, are calculated.
(6) After calculating the variances of z, t(max), which indicates the maximum value of t, is obtained.
(7) The procedure, (3) - (6), is iterated untill the value is converged.
Using the coded program, we carried out the profiling analysis of confiscated stimulant drugs by GC-MS data. Comparing the six methods for the profiling, PCA, CATPCA, MDS, SOM, HNN, and HEP, only HEP gave a resonable map. Although other five methods could not calssify the four samples which were synthesized by four known procedures, HEP could distinguish the known samples. This indicates that HEP method can give appropriate results as a sort of factor analysis.

Report

(3 results)
  • 2002 Annual Research Report   Final Research Report Summary
  • 2001 Annual Research Report
  • Research Products

    (13 results)

All Other

All Publications (13 results)

  • [Publications] Tatsuya TAKAGI: "「計量薬学」〜薬学の新たな領域"ファルマシア. vol.37, No.8. 285-289 (2001)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2002 Final Research Report Summary
  • [Publications] Tatsuya.TAKAGI, et al.: "The Comparison of Generalized Additive Model with Artificial Hierarchical Neural Network in the Analysis of Pharmaceutical Data"Journal of Computer Aided Chemistry. Vol.3. 55-62 (2002)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2002 Final Research Report Summary
  • [Publications] Tatsuya TAKAGI: "Application of Computer Intensive Statistical Method to Chemistry and Pharmaceutical Sciences"Chemical Industry. Vol.53, No.4. 298-302 (2002)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2002 Final Research Report Summary
  • [Publications] Tatsuya TAKAGI: "ノンパラメトリック回帰による構造活性相関解析"SAR News. Vol.4, No.1. 4-7 (2003)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2002 Final Research Report Summary
  • [Publications] Tatsuya TAKAGI: "Metric Pharmaceutical Science - A New Field in Pharmaceutical Sciences"Farumashia. vol.37, No.8. 285-289 (2001)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2002 Final Research Report Summary
  • [Publications] Tatsuya TAKAGI, et-al.: "The Comparison of Generalized Additive Model with Artificial Hierarchical Neural Network in the Analysis of Pharmaceutical Data"Journal of Computer Aided Chemistry. vol.3. 55-62 (2002)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2002 Final Research Report Summary
  • [Publications] Tatsuya TAKAGI: "Application of Computer Intensive Statistical Method to Chemistry and Pharmaceutical Sciences"Chemical Industry. vol.53, No.4. 298-302 (2002)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2002 Final Research Report Summary
  • [Publications] Tatsuya TAKAGI: "Quantitative Structure-Activity Relationship using Nonparametric Regreesion"SAR News. vol.4. 4-7 (2003)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2002 Final Research Report Summary
  • [Publications] Tatsuya, TAKAGI, et al.: "The Comparison of Generalized Additive Model with Artificial Hierarchical Neural Network in the Analysis of"Journal of Computer Aided Chemistry. Vol.3. 55-62 (2002)

    • Related Report
      2002 Annual Research Report
  • [Publications] Tatsuya, TAKAGI: "Application of Computer Intensive Statistical Method to Chemistry and Pharmaceutical Sciences"Chemical Industry. Vol.53,No.4. 298-302 (2002)

    • Related Report
      2002 Annual Research Report
  • [Publications] Tatsuya, TAKAGI: "ノンパラメトリック回帰による構造活性相関解析"SAR News. Vol.4, No.1(in press). (2003)

    • Related Report
      2002 Annual Research Report
  • [Publications] 高木 達也: "「計量薬学」〜薬学の新たな領域"ファルマシア. 37(8). 285-289 (2001)

    • Related Report
      2001 Annual Research Report
  • [Publications] TAKAGI, Tatsuya: "Computer Intensive Statistical Method and Its Application to Chemistry and Pharmaceutical Sciences"Chemical Industry. 53(in press). (2002)

    • Related Report
      2001 Annual Research Report

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Published: 2001-04-01   Modified: 2016-04-21  

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