Welcome: an Introduction to this Site
NMRPipe: a Comprehensive Software System for Biomolecular NMR
Special Applications: NMR Drug Screening, Automation, and so on
Dipolar Couplings, Chemical Shifts, and Protein Structure
Miscellaneous

Frank's CV, Recent Slides, and Thesis

 

 

 

  Frank Delaglio, Ph.D.

  Software Science Consultant
  13840 Grey Colt Drive
  North Potomac MD 20878 USA


  Tel: 301 806-0867
  Fax: 301 309-8717
  E-mail: delaglio@nmrscience.com



Programs of the NMRPipe System
pcaNMR: Principal Component Analysis PCA Decomposition of Regions in NMRPipe-format Data

Flag Argument Default Description
 -in inName ... Input Name, Template, or List.
 -reg regList Full Point Coords of Region for PCA. Requires -in option.
 -nc numComp 4 Number of Components. (Use Zero for Auto)
 -itmax itmax 50 Max Iterations Per Component.
 -conv cTol 1e-6 Convergence Tolerance.
 -noverb No Verbose Mode Off.
Initial Conditions for Iteration:
 -avg Use Average Vector.
 -proj Use Projection.
 -maxvec Use Vector with Max Height.
 -first Use First Vector (Default) Also: -noavg.
Scaling Options:
 -center Use Mean-centering.
 -scale Use Variance Scaling.
 -autoScale Use Both Centering and Scaling.
 -autoScale Use Both Centering and Scaling.
 -mask maskName 2D Mask File.
Residual Test for Rank Estimation and Auto Component Count:
 -rank Do Initial Rank Estimation.
 -extra numExtra 0 Extra Components.
 -noise nDev 0.0 RMS Noise Estimate.
 -confid cProb 0.95 Confidence Limit.
 -thresh tHi 0.0 Detection Threshold.
Residual Test Method (Choose Only One):
 -nores No Residual Test (Default).
 -maxres Test by Maximum Residual. Requires -thresh flag.
 -expl Test explained var.
 -maxchi Test both Maximum Residual and Chi-Square. Requires -noise flag.
 -chi Test by Chi-Square. Requires -noise flag.
Output Files:
 -pca pcaTemplate Save Components.
 -res resTemplate Save Residuals.
 -score scoreName Save Score Vectors.
 -load loadName Save Load Vectors.

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last updated: Jan 22, 2009 / big frank

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