Datasets of titrations of mineral water hardness monitored using SERS

These datasets contains the spectral information used in a publication regarding the implementation of complexometric titrations of water hardness monitored using Surface Enhanced Raman Spectroscopy (SERS). The data consists of two csv files with semi-column separators. <em>« MD150 to 155_Master_df_638_corrected_mod_v02.csv »</em> and <em>« MD150 to 155_Master_df_785_corrected_mod_v02.csv »</em> correspond to spectral data acquired under 638 and 785 nm irradiation respectively. The data are organised as row vectors. Each dataset has 432 rows corresponding to 3 water samples (Evian, Volvic, Contrex), 3 replicate titration series + 1 blank titration per batch of NPs, 2 batches of NPs and 18 titration steps per titration series: . The row vectors consist of a first sub-vector of spectral descriptors (identity of spectra, identity and composition of measurement samples and conditions of spectral acquisition), followed by a sub-vector of baseline-substracted spectral intensities. In both datasets, the first 14 columns consists of the spectral descriptors. In the <em>« MD150 to 155_Master_df_638_corrected_mod_v02.csv » </em>dataset, the spectra section consists of 1010 columns which names are the values of the Raman shifts at which the intensities have been recorded. In the <em>« MD150 to 155_Master_df_785_corrected_mod_v02.csv »</em> dataset, the spectra section consists of 1746 columns which names are the values of the Raman shifts at which the intensities have been recorded.本数据集包含某学术出版物所用的光谱信息，该出版物围绕采用表面增强拉曼光谱（Surface Enhanced Raman Spectroscopy，SERS）监测水硬度络合滴定的实验实施展开。数据集包含两个以分号作为分隔符的CSV文件：<em>"MD150 to 155_Master_df_638_corrected_mod_v02.csv"</em>与<em>"MD150 to 155_Master_df_785_corrected_mod_v02.csv"</em>分别对应638nm与785nm激发光下采集的光谱数据。数据以行向量形式组织，每个数据集共包含432行，对应3种水样（依云、富维克、康特勒）、每批纳米颗粒（Nanoparticles，NPs）的3组平行滴定序列与1组空白滴定、2批纳米颗粒，以及每组滴定序列的18个滴定步骤。行向量由两个子向量构成：第一个子向量为光谱描述符（包含光谱标识、被测样品的标识与组成、光谱采集条件），第二个子向量为经基线扣除处理的光谱强度值。两个数据集的前14列均为光谱描述符。其中<em>"MD150 to 155_Master_df_638_corrected_mod_v02.csv"</em>的光谱部分包含1010列，列名为记录光谱强度时对应的拉曼位移数值；<em>"MD150 to 155_Master_df_785_corrected_mod_v02.csv"</em>的光谱部分包含1746列，列名为记录光谱强度时对应的拉曼位移数值。