Supporting information to the Data in Brief co-submission "Experimental and Computational Data on Two-Photon Absorption and Spectral Deconvolution of the Upper Excited States of Dye IR780"

The data presented here are experimental results on the two-photon absorption properties of cyanine dye IR780. The file 2PA_IR780_slopes_2.xlsx features the raw data of the logarithm of the integrated fluorescence vs. the logarithm of the peak intensity and the lines of best fit for each plot. This Excel file is organized into several tabs, each labelled with the excitation wavelength used to irradiate our samples (Rhodamines 6G and B as well as IR780); these data were featured in the Data in Brief manuscript entitled "Experimental and Computational Data on Two-Photon Absorption and Spectral Deconvolution of the Upper Excited States of Dye IR780". The file deconvolution_N_peaks.xlsx features the raw data of the deconvolution of the absorption spectrum of the upper excited states of IR780 with 5, 6, 7, 8 and 9 Gaussian functions. This Excel file contains several tabs, the first one of them being the experimental absorption spectrum of IR780; the rest of the tabs are labelled by the number of Gaussian functions employed in the deconvolution; these data were featured in the Data in Brief manuscript mentioned above. The information contained in this file shows the assignment of the bands pertaining to electronic states S2-S6; the 8-peak and 9-peak fits show suitable R-Square and Reduced Chi-Sqr values that demonstrate the coexistence of said electronic states in the spectral region 18350 - 35980 cm-1.本数据集收录花青染料IR780的双光子吸收（two-photon absorption）特性实验结果。文件2PA_IR780_slopes_2.xlsx包含积分荧光（integrated fluorescence）对数与峰值强度（peak intensity）对数的原始数据，以及各谱图对应的最佳拟合线（lines of best fit）。该Excel文件包含多个工作表，每个工作表以照射样品所用的激发波长（excitation wavelength）命名，涉及的样品包括罗丹明6G、罗丹明B以及IR780；上述数据已收录于《Data in Brief》期刊题为《染料IR780的双光子吸收、上激发态光谱解卷积及相关实验与计算数据》（Experimental and Computational Data on Two-Photon Absorption and Spectral Deconvolution of the Upper Excited States of Dye IR780）的短讯论文中。文件deconvolution_N_peaks.xlsx包含IR780上激发态（upper excited states）吸收光谱（absorption spectrum）分别采用5、6、7、8、9个高斯函数（Gaussian functions）进行解卷积（deconvolution）的原始数据。该Excel文件包含多个工作表，首个工作表为IR780的实验吸收光谱；其余工作表以解卷积所用的高斯函数数量命名；相关数据已收录于前文提及的《Data in Brief》期刊短讯论文中。该文件中的信息包含对应电子态（electronic states）S2-S6的谱带归属；8峰和9峰拟合结果的决定系数（R-Square）和约化卡方值（Reduced Chi-Sqr）均符合要求，证明上述电子态在18350~35980 cm⁻¹的光谱区域内共存。