Laboratory Note. A LOTUS 1-2-3 Spreadsheet to Aid in Data Reduction for Publication of X-Ray Powder Diffraction Data

Abstract

My students and I have developed a LOTUS 1-2-3 spreadsheet to aid in data reduction tasks associated with preparing powder diffraction data for publication in the Powder Diffraction File (PDF) (1987) and this journal. Portions of a sample spreadsheet and the formulae in each of the computational cells are given in the Table 1. The concept of this spreadsheet should apply to any of the available computer spreadsheet programs, although the specific codes for the mathematical functions may differ.The user enters data only into columns C, D and F-H. All other entries will be calculated from the input data. Observed 2θ angles are entered into column D. The corresponding d-spacing is calculated in column A. The Miller indices of these peaks are entered into column C. Prior to use of the spreadsheet, the observed 2θ angles and hkl's had been used to refine unit cell parameters using the Appleman and Evans (1973) least squares unit cell parameter refinement computer program implemented for the IBM PC by Garvey (1986).