ATOMIC Simulations and Experimental Data for Sodium and Copper Mixtures

This data consists of simulations and experimental measurements of laser-induced breakdown spectroscopy (LIBS). The simulations are produced by ATOMIC, a general purpose plasma modeling and kinetics code that has been designed to compute emission (or absorption) spectra from plasmas [1]. Our overall suite of simulations contains 12 sets of simulations: training and validation sets of simulations for each of two resolutions of each of sodium, copper, and mixtures of the two. The training data were produced using a 500-run design that varies input parameters temperature (T), electron density (Ne), proportion of sodium (pNa), and proportion of copper (pCu). The latter two variables sum to one and are unused in the single-element simulations. The validation data was produced with a 25-run design. The coarse simulations produce spectra over a range of 240nm - 880nm that roughly mimics the range collected by the ChemCam instrument on the Mars rover Curiosity. The fine resolution simulations produce spectra over a range of 550nm to 600nm and were produced to mimic the included experimental results. The experimental results cover four mixtures of sodium and copper. All data sets are kept in zip files whose names indicate the elemental composition (NaCu, Na, or Cu), resolution (coarse or fine), and purpose (training or validation) with file names numbered to indicate the line in the design files used to produce the simulation. The designs are provided as text files with names indicating their purpose. The experimental data is provided as a CSV file. See attached abstract for figures.

[1] J Colgan, EJ Judge, DP Kilcrease, and JE Bare6eld II. Ab-initio modeling of an iron laser-induced plasma: Comparison between theoretical and experimental atomic emission spectra. Spectrochimica Acta Part B: Atomic Spectroscopy, 97:65– 73, 2014.

[2] Elizabeth J Judge, James Colgan, Keri Campbell, James E Bare6eld II, Heather M Johns, David P Kilcrease, and Samuel Clegg. Theoretical and experimental investigation of matrix effects observed in emission spectra of binary mixtures of sodium and copper and magnesium and copper pressed powders. Spectrochimica Acta Part B: Atomic Spectroscopy, 122:142–148, 2016.