IT Skills for Chemists Notes

### Topics in our IT Skills for Chemists Notes PDF

In these “IT Skills for Chemists Notes PDF”, you will study the fundamental mathematical techniques and basic computer skills that will help them in solving chemistry problems. It aims to make the students understand the concept of uncertainty and error in experimental data. It acquaints the students with different software for data tabulation, calculation, graph plotting, data analysis and document preparation.

The topics we will cover will be taken from the following list:

Mathematics: Fundamentals, mathematical functions, polynomial expressions, logarithms, the exponential function, units of a measurement, interconversion of units, constants and variables, equation of a straight line, plotting graphs. Uncertainty in experimental techniques: Displaying uncertainties, measurements in chemistry, decimal places, significant figures, combining quantities.

Uncertainty in measurement: types of uncertainties, combining uncertainties. Statistical treatment. Mean, standard deviation, relative error. Data reduction and the propagation of errors. Graphical and numerical data reduction. Numerical curve fitting: the method of least squares (regression). Algebraic operations on real scalar variables (e.g. manipulation of van der Waals equation in different forms). Roots of quadratic equations analytically and iteratively (e.g. pH of a weak acid). Numerical methods of finding roots (Newton-Raphson, binary –bisection, e.g. pH of a weak acid not ignoring the ionization of water, volume of a van der Waals gas, equilibrium constant expressions).

Differential calculus: The tangent line and the derivative of a function, numerical differentiation (e.g., change in pressure for small change in volume of a van der Waals gas, potentiometric titrations). Numerical integration (Trapezoidal and Simpson’s rule, e.g. entropy/enthalpy change from heat capacity data).

Introductory writing activities: Introduction to word processor and structure drawing (ChemSketch) software. Incorporating chemical structures, chemical equations, expressions from chemistry (e.g. Maxwell-Boltzmann distribution law, Bragg’s law, van der Waals equation, etc.) into word processing documents.

Handling numeric data: Spreadsheet software (Excel/ LibreOffice Calc), creating a spreadsheet, entering and formatting information, basic functions and formulae, creating charts, tables and graphs Incorporating tables and graphs into word processing documents. Simple calculations, plotting graphs using a spreadsheet (Planck’s distribution law, radial distribution curves for hydrogenic orbitals, gas kinetic theory- Maxwell-Boltzmann distribution curves as function of temperature and molecular weight), spectral data, pressure-volume curves of van der Waals gas (van der Waals isotherms), data from phase equilibria studies. Graphical solution of equations.

Numeric modelling: Simulation of pH metric titration curves. Excel functions LINEST and Least Squares. Numerical curve fitting, linear regression (rate constants from concentration- time data, molar extinction coefficients from absorbance data), numerical differentiation (e.g. handling data from potentiometric and pH metric titrations, pKa of weak acid), integration (e.g. entropy/enthalpy change from heat capacity data)

Statistical analysis: Gaussian distribution and Errors in measurements and their effect on data sets. Descriptive statistics using Excel. Statistical significance testing: The t test. The F test. Presentation graphics.  