The Beer-Lambert law is a core spectroscopic relationship widely used across the undergraduate chemistry curriculum and beyond. The derivation of this model is a common topic for upper-level chemistry courses. But, due to its abstract nature, this derivation can often seem like a mathematical exercise detached from the molecular origins of…

UV-vis absorption spectroscopy is one of the most accessible spectroscopic techniques at the high school educational level, and it is usually introduced in analytical chemistry courses due to its high versatility and to the wide range of applications in many fields of chemistry. Within this framework, we have developed an easy-to-use"…

Computational and atmospheric chemistry are two important branches of contemporary chemistry. With the present topical nature of climate change and global warming, it is more crucial than ever that students are aware of and exposed to atmospheric chemistry, with an emphasis on how modeling may aid in understanding how atmospherically relevant…

This laboratory introduces students to laser-induced breakdown spectroscopy (LIBS) for the analysis of metals in soil and rock samples. LIBS employs a laser-initiated spark to induce electronic excitation of metal atoms. Ensuing atomic emission allows for qualitative and semiquantitative analysis. The students use LIBS to analyze a series of…

An activity supporting the PhET interactive simulation, Models of the Hydrogen Atom, has been designed and used in the laboratory portion of a general chemistry course. This article describes the framework used to successfully accomplish implementation on a large scale. The activity guides students through a comparison and analysis of the six…

Introduced to study components of ionized gas, the mass spectrometer has evolved into a highly accurate device now used in many undergraduate and research laboratories. Unfortunately, despite their importance in the formation of future scientists, mass spectrometers remain beyond the financial reach of many high schools and colleges. As a result,…

A simple algorithm was implemented in a spreadsheet program to simulate the circular dichroism spectra of proteins from their secondary structure content and to fit [alpha]-helix, [beta]-sheet, and random coil contents from experimental far-UV circular dichroism spectra. The physical basis of the method is briefly reviewed within the context of…

In proteomics, complex mixtures of proteins are separated (usually by chromatography or electrophoresis) and identified by mass spectrometry. We have created 2DE Tandem MS, a computer program designed for use in the biochemistry, proteomics, or bioinformatics classroom. It contains two simulations--2D electrophoresis and tandem mass spectrometry.…

The near-UV spectrum of benzene is used to illustrate the effects of variations in instrument spectral bandwidth on absorbance and molar absorptivity measurements and on the independence of values of quantities such as the oscillator strength that are based on integrated absorptivity. Excel-based computer simulations are provided that help develop…

This dissertation has two primary concerns: (i) evaluating the uncertainty and prediction capabilities of a nanodiamond drug delivery model using Bayesian calibration and bias correction, and (ii) determining conceptual difficulties of multi-scale analysis from an engineering education perspective. A Bayesian uncertainty quantification scheme…

In this undergraduate physical chemistry laboratory experiment, students acquire a high-resolution infrared absorption spectrum of carbon dioxide and use their data to show that the rotational-vibrational state populations follow a Boltzmann distribution. Data are acquired with a mid-infrared laser source and infrared detector. Appropriate…

Describes a PASCAL computer program which provides interactive analysis and display of high-resolution nuclear magnetic resonance (NMR) spectra from spin one-half nuclei using a hard-copy or monitor. Includes general and theoretical program descriptions, program capability, and examples of its use. (Source for program/documentation is included.)…

Describes interactive, computer-graphics program emulating behavior of high resolution, ultraviolet-visible analog recording spectrophotometer. Graphics terminal behaves as recording absorption spectrophotometer. Objective of the emulation is study of optimization of the instrument to yield accurate absorption spectra, including…

A computer program which simulates an interstellar gas and dust cloud has been used to study Kirchhoff's laws of spectral analysis in introductory astronomy courses. The model parameters can be varied to stimulate various effects observed in actual clouds. Students are given exercises to use the program in a manner similar to a lab experiment.…

A Fortran IV program is described which calculates relative peak intensities of any molecular or fragment ion and displays them graphically as a bar graph resembling a mass spectrum. Documentation, including listing, sample usage, and sample execution is available free of charge. (Author/JN)