CHEM-6111: Difference between revisions

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** Press, Teukolsky, Vetterling, and Flannery, ''Numerical Recipes''
** Press, Teukolsky, Vetterling, and Flannery, ''Numerical Recipes''
***[http://www.nr.com/oldverswitcher.html 2nd. Ed. free online]  You can read the version for any of the coding languages; we'll focus on the discussion, not the code.
***[http://www.nr.com/oldverswitcher.html 2nd. Ed. free online]  You can read the version for any of the coding languages; we'll focus on the discussion, not the code.
***[http://www.nr.com/aboutNR3electronic.html 3rd. Ed. available for purchase online] or book, 2007.  ISBN 9780521884075, on reserve at Norlin.
***[http://www.nr.com/aboutNR3electronic.html 3rd. Ed. available for purchase online] or book, 2007.  ISBN: 9780521884075, on reserve at Norlin.
** Allen and Tildesley, ''Computer Simulation of Liquids'', 1987.  ''Selections will be posted here.''
** Allen and Tildesley, ''Computer Simulation of Liquids'', 1987.  ''Selections will be posted here.''


* Introduction to computer graphing, functions and programming (Igor, 2 weeks)
== Lectures, Reading, and Homework ==
=== Introduction to computer graphing, functions and programming (Igor, 2 weeks) ===


* Basic Data Analysis (Igor, 6 weeks)
=== Basic Data Analysis (Igor, 6 weeks) ===
** propagation of errors
* propagation of errors
** Basic analysis: interpolation, area integrals, multidimensional data handling
* Basic analysis: interpolation, area integrals, multidimensional data handling
** Statistics: calculating statistical parameters, distributions, precision, uncertainty, ANOVAA
* Statistics: calculating statistical parameters, distributions, precision, uncertainty, ANOVAA
** Correlation and regressions (variants)
* Correlation and regressions (variants)
*** centered (Pearson's) vs uncentered correlation
** centered (Pearson's) vs uncentered correlation
*** vertical vs orthogonal distance regression
** vertical vs orthogonal distance regression
*** squared vs absolute value errors for regression
** squared vs absolute value errors for regression
*** weighted vs unweighted regression
** weighted vs unweighted regression
** boxcar and weighted smoothing
* boxcar and weighted smoothing
** Signal-to-noise, noise reducing measures, signal enhancing measures, numerical high pass filters, low pass filters etc.
* Signal-to-noise, noise reducing measures, signal enhancing measures, numerical high pass filters, low pass filters etc.
** Fitting of custom functions
* Fitting of custom functions


* Advanced Data Analysis (Igor, 4 weeks)
=== Advanced Data Analysis (Igor, 4 weeks) ===
** Numerical solution of ODEs
* Numerical solution of ODEs
** convolution (student request to IMU)
* convolution (student request to IMU)
** Montecarlo simulations
* Montecarlo simulations
** Positive Matrix Factorization
* Positive Matrix Factorization
** Frequency analysis and FFT
* Frequency analysis and FFT


* Data Acquisition (Labview, 3 weeks)
=== Data Acquisition (Labview, 3 weeks) ===
** Fundamentals of data acquisition
* Fundamentals of data acquisition
** Data I/O, parsing of text files, write to file etc.
* Data I/O, parsing of text files, write to file etc.
** Labview: introduction and programming
* Labview: introduction and programming
** Data acquisition problems brought by students from their research
* Data acquisition problems brought by students from their research


== Additional Resources ==
* Additional Texts
* Additional Texts
** Building Scientific Apparatus (Moore, Davis, and Coplan)
** Building Scientific Apparatus (Moore, Davis, and Coplan)

Revision as of 17:01, 17 August 2012

CHEM 6111 - Special Topics - Data Analysis and Acquisition

This 3-credit course will be offered by Dr. Ingrid Ulbrich (with assistance from Prof. Jose L. Jimenez) in Fall of 2012. It will be a required course for 1st year analytical chemistry students, and optional for others.


Course Information

  • Lectures: Tue & Thur 12:30 pm - 1:45 pm, Ekeley W166
  • Office Hours: TBD
  • Required Texts
    • Taylor, Error Analysis, 2nd. Ed., 1997. ISBN: 093570275X, on reserve at Norlin
    • Press, Teukolsky, Vetterling, and Flannery, Numerical Recipes
    • Allen and Tildesley, Computer Simulation of Liquids, 1987. Selections will be posted here.

Lectures, Reading, and Homework

Introduction to computer graphing, functions and programming (Igor, 2 weeks)

Basic Data Analysis (Igor, 6 weeks)

  • propagation of errors
  • Basic analysis: interpolation, area integrals, multidimensional data handling
  • Statistics: calculating statistical parameters, distributions, precision, uncertainty, ANOVAA
  • Correlation and regressions (variants)
    • centered (Pearson's) vs uncentered correlation
    • vertical vs orthogonal distance regression
    • squared vs absolute value errors for regression
    • weighted vs unweighted regression
  • boxcar and weighted smoothing
  • Signal-to-noise, noise reducing measures, signal enhancing measures, numerical high pass filters, low pass filters etc.
  • Fitting of custom functions

Advanced Data Analysis (Igor, 4 weeks)

  • Numerical solution of ODEs
  • convolution (student request to IMU)
  • Montecarlo simulations
  • Positive Matrix Factorization
  • Frequency analysis and FFT

Data Acquisition (Labview, 3 weeks)

  • Fundamentals of data acquisition
  • Data I/O, parsing of text files, write to file etc.
  • Labview: introduction and programming
  • Data acquisition problems brought by students from their research

Additional Resources

  • Additional Texts
    • Building Scientific Apparatus (Moore, Davis, and Coplan)
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