Datasets regarding the implementation of a robust sensor of Zn2+ ions by Surface Enhanced Raman Scattering in multimetallic matrices.

Context These datasets contain the spectral information used in a publication regarding the implementation of a robust sensor of Zn2+ ions by Surface Enhanced Raman Scattering in multimetallic matrices. Overview The data consists of two csv files with semi-column separators. The data correspond to Raman spectral data acquired under 785 nm irradiation. The data are organised as row vectors. “Aggdatabinalyte” dataset The “aggdatabianalyte” dataset has 755 columns. Its first row contains the headers of the dataset. Within the 1st row, the first segment contains 4 spectral descriptors which are explained below. The next 751-long segment contains the Raman shifts of the spectra. Each row spectrum contains the 4 values of the spectral descriptors and the 751 values of raw Raman intensity for each of the 751 Raman shifts. Apart from the header row, the dataset contains 245 row vector spectra corresponding to 49 different sample compositions each acquired in 5 replicate measurement samples. Definition of the spectral descriptors: · exp_name: the reference code of the experiment in the lab book of the experimentator. · exp_num: the number of the spectrum within the experiment · C.Zn: the reference concentration in Zn2+ of the test portion as derived from ICP-OES measurements. · C.Ca: the reference concentration in Ca2+ of the test portion as derived from ICP-OES measurements. “AggdataDOE” dataset The “aggdataDOE” dataset has 764 columns. Its first row contains the headers of the dataset. Within the 1st row, the first segment contains 13 spectral descriptors which are explained below. The next 751-long segment contains the Raman shifts of the spectra. Each row spectrum contains the 13 values of the spectral descriptors and the 751 values of raw Raman intensity for each of the 751 Raman shifts. Apart from the header row, the dataset contains 150 row vector spectra corresponding to 41 different sample compositions acquired in replicate measurement samples with 3 different batches of nanoparticles. Definition of the spectral descriptors: · exp_name: the reference code of the experiment in the lab book of the experimentator. · exp_num: the number of the spectrum within the experiment · NPs: the reference code of the batch of NPs used to prepare the measurement samples. · C.Zn: the reference concentration in Zn2+ of the test portion as derived from ICP-OES measurements. · Sol: the reference code of the multimetallic matrix used to prepare the test portion. · C.Ca: the reference concentration in Ca2+ of the test portion as derived from ICP-OES measurements. · C.K: the reference concentration in K+ of the test portion as derived from ICP-OES measurements. · C.Mg: the reference concentration in Mg2+ of the test portion as derived from ICP-OES measurements. · C.Na: the reference concentration in Na+ of the test portion as derived from ICP-OES measurements. · C.Cd: the reference concentration in Cd2+ of the test portion as derived from ICP-OES measurements. · C.Cu: the reference concentration in Cu2+ of the test portion as derived from ICP-OES measurements. · C.Ni: the reference concentration in Ni2+ of the test portion as derived from ICP-OES measurements. · C.Pb: the reference concentration in Pb2+ of the test portion as derived from ICP-OES measurements.