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Chemistry 722 - Data Acquisition and Analysis in the Chemical Sciences

This is a graduate level chemistry course on data acquisition and analysis in chemistry. The topics covered in the course include statistical distributions of error, modeling of data, Fourier transform methods, and digital acquisition of data. On this site you will find my detailed lecture notes as well as other resources for the course. Homework problems were developed to teach not only the mathematical concepts of the course, but also to help students develop computer skills needed to work with experimental data.

Syllabus

  • Statistical Descriptions of Data
    • Characterizing Experimental Distributions
    • Theoretical Distributions
    • Confidence Limits
    • Hypothesis testing
  • Modeling of Data
    • Maximum Likelihood Estimators
    • Linear Models
    • Non-Linear Models
    • Chi-squared minimization techniques
    • The Simplex Method
    • The Marquardt Method
    • Extracting Confidence Limits for Model Parameters
  • Fourier transform techniques
    • Fourier Transform pairs
    • FT Theorems - Similarity, Addition, Shift, Convolution
    • Digital Fast Fourier Transform
    • Multi-channel Spectrometry and the Fourier Transform
  • Characteristics of analog and digital data acquisition
    • A/D conversion, Sampling theorem
    • Signal averaging
    • Filtering and smoothing

Objectives

This course is intended to familiarize graduate students with modern approaches for the acquisition and treatment of information obtained from chemical systems.

Required Texts

None

Suggested Texts

Statistics, by R. J. Barlow

Data Reduction and Error Analysis for the Physical Sciences, Bevington and Robinson

Numerical Recipes, 2nd Ed., Press, Teukolsky, Vetterling, and Flannery
C, A Programming Language, Kernighan and Ritchie

Fourier Transforms in NMR, Optical, and Mass Spectrometry, Marshall and Verdun

Statistical Treatment of Experimental Data, Young

Prerequisites

There are few prerequisites needed for this course. Undergraduate level calculus and linear algebra should be adequate preparation. Some of the homework will involve writing computer programs.

Homework

All Homework must be turned in to be graded. Some of the homework will involve writing computer programs in C. Hard and soft copies of both code and output must be turned in for grading. Computers and compilers are available via ID card access in Room 2105 Newmann-Wolfrom.

Grading

1st Exam 25%
2nd Exam 25%
Homework 25%
Final Exam 25%

                                   
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