Curium citrate TRLFS, PARAFAC, DFT

All TRLFS spectra, graphs, slope analysis, and preliminary modeling results (from PHREEQC) are contained in the Origin (.opju) file. Databases used for PHREEQC models are provided as .txt files. The spectral deconvolution file provides fraction species, as determined from PARAFAC, before and after refinement (i.e., checking fits against chi-squared, which is also provided as a .xlsx file). Fits after refinement contain "new" at the end of the file name. Pertinent information from DFT calculations is provided as a pdf, titled "Cm_citrate DFT_05062024."

所有时间分辨激光诱导荧光光谱（Time-Resolved Laser Fluorescence Spectroscopy，简称TRLFS）谱图、各类绘图、斜率分析结果以及来自PHREEQC的初步模拟结果，均收录于Origin（.opju）格式文件中。PHREEQC模型所使用的数据库以.txt格式文件提供。光谱解卷积文件提供了经平行因子分析（PARAFAC）确定的物种占比，包含精修前后的结果；其中拟合效果的验证基于卡方（chi-squared）值，该验证数据同样以.xlsx格式文件提供。精修后得到的拟合结果文件，其文件名末尾带有"new"字样。密度泛函理论（DFT）计算的相关信息以PDF格式文件提供，文件名为"Cm_citrate DFT_05062024."