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.

本数据集包含激光诱导击穿光谱（Laser-Induced Breakdown Spectroscopy, LIBS）的模拟结果与实验测量数据。该模拟数据由通用等离子体建模与动力学代码ATOMIC生成，该代码专为计算等离子体发射（或吸收）光谱而设计[1]。

本模拟套件共包含12组模拟数据：针对钠、铜以及二者的混合物三类体系，每类体系均设置两种分辨率，分别对应训练集与验证集。

训练数据通过含500次运行的参数设计生成，可变输入参数包括温度（T）、电子密度（Ne）、钠占比（pNa）与铜占比（pCu）。后两个变量之和恒为1，在单元素模拟中无需使用这两个参数。验证数据则通过含25次运行的参数设计生成。

粗分辨率模拟生成的光谱覆盖240nm至880nm波段，大致匹配火星漫游车‘好奇号’搭载的ChemCam仪器的采集波段范围。精细分辨率模拟生成的光谱覆盖550nm至600nm波段，用于匹配附带的实验测量结果。

实验数据涵盖四种钠铜二元混合物体系。所有数据集均存储于压缩包中，文件名包含元素组成（NaCu、Na或Cu）、分辨率（粗分辨率或精细分辨率）与用途（训练或验证），并通过编号对应生成该模拟时所使用的设计文件中的行号。参数设计文件以文本格式提供，文件名标注了其对应用途；实验数据则以CSV格式文件存储。相关图表详见所附摘要。

[1] J Colgan、EJ Judge、DP Kilcrease 与 JE Barefield II. 铁激光诱导等离子体的从头算建模：理论与实验原子发射光谱对比. 《光谱化学学报B辑：原子光谱学》, 97:65–73, 2014.
[2] Elizabeth J Judge、James Colgan、Keri Campbell、James E Barefield II、Heather M Johns、David P Kilcrease 与 Samuel Clegg. 钠铜与镁铜压制粉末二元混合物发射光谱中基体效应的理论与实验研究. 《光谱化学学报B辑：原子光谱学》, 122:142–148, 2016.