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
• Course Syllabus
• Required Texts
  • Taylor, Error Analysis, 2nd. Ed., 1997. ISBN: 093570275X, on reserve at Norlin
  • Press, Teukolsky, Vetterling, and Flannery, Numerical Recipes
    • 2nd. Ed. free online You can read the version for any of the coding languages; we'll focus on the discussion, not the code.
    • 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.

Tentative Assignment Dates

All assignments are due at the start of class. All homeworks will include electronic submission of an Igor experiment file, and some may also include submission of written material in class.

• HW 1: Tuesday, 9/11/2012
• HW 2: Thursday, 9/27/2012
• HW 3: Tuesday, 10/16/2012
• Midterm Exam: 10/18/2012 (in class), on all of the "basic" techniques below
• HW 4: Tuesday, 11/6/2012
• HW 5: Thursday, 11/29/2012
• HW 6: Friday, 12/14/2012
• Final Exam: 12/19/2012, 1:30-4 pm, cumulative, with emphasis on the latter half of the course; location TBD

Lectures, Reading, and Homework

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

• Igor Resources
  • Igor_Quick_Reference. A page in the wiki with most of the the commands that are introduced in Getting Started, but aren't easy to find there.
  • Online version of the Igor User's Manual that also has a link to the pdf version.
    • pdf version also available inside Igor under Help

• Homework Igor Resources
  • Igor Homework Template
    • Please use this for all of your homeworks! Open it when you start each homework. When you're ready to save your experiment, it will ask you to save in the regular experiment format, .pxp (packed experiment). Do save it that way. Don't overwrite the template file!

• • Igor Programming Conventions
    • Save this file, then open it on your computer. It will load into Igor (.ipf is Igor Procedure File).

• Lecture Notes: Course Intro
  • Work through "Getting Started" in the Igor Manual
• Lecture Notes: Simple Function

• Homework 1, due Thursday, Sept. 6 at the beginning of class, in the d2l dropbox.

Basic Data Analysis (Igor, 6 weeks)

• propagation of errors
  • Taylor Ch. 3
• Statistics:
  • statistical parameters
    • Avg, Std Dev, Pop Std Dev, SDOM
      • Taylor Ch. 4
      • NR Ch. 14
  • distributions
    • Taylor Ch. 5 (normal), 10 (binomial), 11 (Poisson)
  • Histograms & number of bins
    • Igor manual
  • precision, uncertainty
    • Taylor Ch. 2
  • ANOVA
    • Stat parameters NR Ch. 14
• interpolation,
• area integrals
  • NR Ch. 4
  • between markers
  • multidimensional data handling
• Correlation and regressions (variants)
  • • Taylor Ch. 9
    • NR Ch. 13.2, 14.5
  • centered (Pearson's) vs uncentered correlation
    • NR Ch. 15.0-3
  • vertical vs orthogonal distance regression
  • squared vs absolute value errors for regression
    • chi2 Taylor Ch. 12
  • weighted vs unweighted regression
• boxcar and weighted smoothing
  • Allen Ch. 6.5, NR Ch. 14.9
  • propagation of errors
• Signal-to-noise, noise reducing measures, signal enhancing measures, numerical high pass filters (freq response in smoothing), low pass filters etc.
• Fitting of simple functions
  • Taylor Ch. 8 (least squares)
• Fitting of custom functions
  • fitting known spectra to total spectrum
  • cubic spline fits
  • fixed x wave vs. free x wave

Advanced Data Analysis (Igor, 4 weeks)

• Numerical solution of ODEs
  • NR Ch. 17 (Runge-Kutta)
• convolution
  • NR Ch. 13.1
• Montecarlo simulations
  • Allen Ch. 4, 7.3
  • NR Ch. 7.3, 7,7, 7.9, 15.8
• Positive Matrix Factorization
• Frequency analysis and FFT
  • Allen Ch. 6.3, 6.5
  • NR Ch. 12, 13

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)