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Least-Squares Analysis of Data with Uncertainty in "y" and "x": Algorithms in Excel and KaleidaGraph
Tellinghuisen, Joel – Journal of Chemical Education, 2018
For the least-squares analysis of data having multiple uncertain variables, the generally accepted best solution comes from minimizing the sum of weighted squared residuals over all uncertain variables, with, for example, weights in x[subscript i] taken as inversely proportional to the variance [delta][subscript xi][superscript 2]. A complication…
Descriptors: Chemistry, Least Squares Statistics, Data Analysis, Spreadsheets
Beddard, Godfrey S. – Journal of Chemical Education, 2011
Thermodynamic quantities such as the average energy, heat capacity, and entropy are calculated using a Monte Carlo method based on the Metropolis algorithm. This method is illustrated with reference to the harmonic oscillator but is particularly useful when the partition function cannot be evaluated; an example using a one-dimensional spin system…
Descriptors: Thermodynamics, Scientific Concepts, Calculus, Computation