Spark source mass spectrometry software documentation and verification

The Analytical Spectroscopy Section of the Analytical Chemistry Division has had software to process spark source mass spectrometric (SSMS) data in operation for over two decades. Although the system has been verified in analysis of standards numerous times through out its operation, documentation has never been of primary concern. In recent years the quality assurance (QA) requirements by both Martin Marietta Energy Systems (MMES) and various sponsoring agencies have increased. This report provides the documentation, verification, and validation of the software used to process SSMS data that will satisfy the QA requirements of most analytical programs. The operation of each of the three major computer routines -- EMLCAL, PLATE, PEAK -- is described in enough detail to give a clear understanding of its function. Verification was accomplished by comparing code results to hand calculations, to physical data, and to an alternative code designed to perform the same type of analysis. Validation was accomplished by an isotopic analysis of a natural erbium standard and comparison of the results with the accepted isotopic abundances. Appendices contain user instructions, samples of outputs, examples of the data files, and definitions of all the labels and variables used within the program code.