Research data for TMV-biotemplated Pd/Pt nanowires integrated with rGO for SERS detection and vibrational analysis of illicit drugs

This dataset supports the research article: Surface-Enhanced Raman Detection of Methamphetamine, Tetrahydrocannabinol, and Ketamine Using Tobacco Mosaic Virus-Biotemplated Pd/Pt Nanowires and Reduced Graphene Oxide The dataset contains source and derived data used to support the Raman/SERS, reproducibility, apparent enhancement-factor, lake-water recovery, FDTD, and DFT results reported in the manuscript. It includes five raw control Raman/SERS spectra used for the rGO-background comparison; numerical files used for Figure S1; reproducibility and operational LOD tables; lake-water recovery data; the parameters used to calculate the apparent analytical enhancement factor; FDTD simulation parameters and geometry summary; and DFT conformer, vibrational-assignment, and Cartesian-coordinate data. The sensing formulation used 10 uL TMV-PdPtNWs dispersion, 2 uL rGO stock solution (0.5 mg/L), and 10 uL analyte solution. Reported R6G concentrations refer to the final concentration in the 22 uL sensing mixture. The apparent analytical EF was evaluated using final C_SERS = 1.0 x 10^-5 M, I_SERS = 46,805.37 a.u., C_Raman = 1.0 x 10^-2 M, and I_Raman approximately 2.7 x 10^4 a.u., giving EF approximately 1.73 x 10^3 and reported as 1.7 x 10^3. The FDTD model used 23 experimentally constrained Pd/Pt-containing nanowires under 532 nm excitation. DFT data include the conformers and vibrational assignments used for methamphetamine, ketamine, and THC. Important scope note: this package contains the underlying numerical data available in the final manuscript-preparation workspace. Individual raw concentration-series spectra for all R6G/drug concentrations and the 11 individual spot-to-spot spectra were not present as standalone source files in that workspace and therefore have not been reconstructed or digitized from figures. Their reported summary statistics and LOD/calibration metrics are included.本数据集为以下研究文章提供支持：《基于烟草花叶病毒（Tobacco Mosaic Virus, TMV）生物模板化钯/铂纳米线与还原氧化石墨烯（Reduced Graphene Oxide, rGO）的表面增强拉曼检测甲基苯丙胺、四氢大麻酚（Tetrahydrocannabinol, THC）与氯胺酮》 本数据集包含支撑论文中报道的拉曼/表面增强拉曼散射（Surface-Enhanced Raman Scattering, SERS）、重现性、表观增强因子、湖水回收率、时域有限差分（Finite-Difference Time-Domain, FDTD）以及密度泛函理论（Density Functional Theory, DFT）结果的原始与衍生数据。具体包括用于rGO背景对比的5组原始对照拉曼/SERS光谱；用于补充图S1的数值文件；重现性与操作限检浓度（Limit of Detection, LOD）表格；湖水回收率数据；用于计算表观分析增强因子的相关参数；FDTD模拟参数与几何结构概要；以及DFT的构象、振动归属与笛卡尔坐标数据。 传感制备流程为：取10 μL TMV-PdPtNWs分散液、2 μL rGO储备液（0.5 mg/L）与10 μL分析物溶液混合。报道的罗丹明6G（Rhodamine 6G, R6G）浓度指22 μL传感混合体系中的终浓度。表观分析增强因子（EF）的评估参数为：终态SERS浓度C_SERS=1.0×10^-5 M，SERS信号强度I_SERS=46805.37 任意单位（arbitrary unit, a.u.），拉曼浓度C_Raman=1.0×10^-2 M，拉曼信号强度I_Raman≈2.7×10^4 任意单位，计算得到增强因子约为1.73×10^3，最终报道值为1.7×10^3。 FDTD模型采用23根经实验约束的含Pd/Pt纳米线，激发波长为532 nm。DFT数据包含用于甲基苯丙胺、氯胺酮与THC的构象与振动归属信息。 重要范围说明：本数据包包含论文定稿筹备工作区中可获取的底层数值数据。所有R6G/药物浓度的原始浓度梯度光谱以及11组逐点光谱未作为独立源文件存储于该工作区中，因此未从图表中重构或数字化。不过其报道的汇总统计量与LOD/校准指标已包含在内。