ATOMIC Simulations and Experimental Data for CaCO3 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] and are used to develop a statistical characterization of matrix effects. Our overall suite of simulations includes contains several sets of simulations: training and validation sets of simulations for three and four element mixtures of calcium, carbon, oxygen, and nitrogen (included to account for atmosphere) along with simulations of the individual elements. The 4-element simulations include the mixture of all four elements mentioned and for each of the four individual elements. The 3-element simulations include output for the mixture of calcium, carbon, oxygen and for these three individual elements. The training data were produced using a 600-run design, shown in Figure 1, that varies input parameters temperature (T), electron density (Ne), and proportion of the elements calcium, carbon, oxygen, and nitrogen (Ca; C; O; N) for the 4 element output. The 3-element output includes all parameters except for the proportion of nitrogen. The element proportions (all the variables but T and Ne) sum to one and are unused in the single-element simulations. The validation data was produced with a 80-run design shown in Figure 2. The training and validation simulation outputs for the 4-element simulations for the mixture and for the single element calcium are shown as sample simulations in Figures 3 and 4 respectively. The simulations produce spectra over a range of 190nm - 950nm that roughly mimics the range collected by the SciAps Z-300 LIBS instrument that was used for the experimental data. The measured spectra for a CaCO3 (which may include contribution from Earth's atmosphere) in the experiment is shown in in Figure 5. All files are kept in directories whose names indicate the elemental composition (CaCO3, Ca, C, O, or N), number of elements (3 or 4), and purpose (training, which is not labeled in the file name, 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. [1] J Colgan, EJ Judge, DP Kilcrease, and JE Barefield 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.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。其中模拟结果由通用等离子体建模与动力学代码ATOMIC生成，该代码可用于计算等离子体的发射（或吸收）光谱[1]，并用于开展基体效应的统计表征研究。 我们的整体模拟集包含多组模拟数据：针对钙、碳、氧、氮（用于模拟大气组分）的三元素与四元素混合物的训练集与验证集模拟数据，以及各单元素的模拟数据。四元素模拟包含上述全部四元素的混合物，以及各单元素的模拟结果；三元素模拟则包含钙、碳、氧的混合物，以及这三种单元素的模拟输出。 训练数据通过600次运行的实验设计生成（见图1），该设计针对四元素输出调整了输入参数：温度（T）、电子密度（Ne）以及钙、碳、氧、氮的元素占比（Ca、C、O、N）。三元素输出则除氮元素占比外，其余参数与四元素一致。元素占比（除温度与电子密度外的所有变量）之和为1，单元素模拟中无需使用该参数。 验证数据通过80次运行的实验设计生成（见图2）。四元素混合物与单元素钙的模拟训练与验证输出分别示于图3与图4中。 模拟光谱的波长范围为190nm至950nm，大致匹配实验数据所用的SciAps Z-300型LIBS仪器的采集范围。实验中测得的碳酸钙（CaCO₃，可能包含地球大气的贡献）光谱示于图5。 所有文件存储于对应目录中，目录名称用于标识元素组成（CaCO₃、Ca、C、O或N）、元素数量（3或4）以及数据用途（训练——文件名中未标注——或验证）；文件以编号命名，对应生成该模拟所用的设计文件中的行数。实验设计以文本文件形式提供，文件名标注了其用途。实验数据以CSV格式文件提供。 [1] J Colgan, EJ Judge, DP Kilcrease, JE Barefield II. 铁激光等离子体的从头算建模：理论与实验原子发射光谱的对比. Spectrochimica Acta Part B: Atomic Spectroscopy, 97:65–73, 2014.