DOI: 10.15129/798f3aa6-c2f5-44cd-91dc-864c5ae1a5a7
title: Data for: "Comparison of Raman and Near-Infrared Chemical Mapping for the Analysis of Pharmaceutical Tablets"

description: Figure 2: This dataset contains raw and processed Raman and Near-Infrared spectra of the raw materials, in the format of SPC and XLXS (Excel) respectively. . The Raman spectra was treated with cosmic ray removal and baseline correction. The NIR data was treated with the following; extract X axis 1120-2500 nm, standard normal variate (SNV), smooth (gaussian 5 points), 2nd derivative (10 points), and multiply by 100. Figure 3: This dataset contains raw and processed Raman and Near-Infrared chemical maps of the same sample area. The Raman data was pre-processed with cosmic ray removal and baseline correction and both the raw and pre-processed datafiles are in the format of SPC. The raw NIR data is in the format of FSM which requires Perkin Elmer Software to open. Both the Raman and Near-Infrared chemical maps were imported into ISys Chemical Imaging Software for image processing and were normalised using mean center and scale to unit variance by spectrum and then treated with Partial Least Squares-Discriminant Analysis (PLS-DA) II using a reference library of the raw materials. All processed files are in the format of SPF which will require ISys software to open. Figure 4: The dataset contains an electron micrograph of the sample surface and the EDX spectrum obtained from the raw reference materials and the contrasting domains in the SEM micrograph (dark grey, medium grey and light grey) in the format of a Microsoft Word Document. Figure 5: The data consists of an EDX map of the sample surface in the form of a Microsoft Word Document. Figure 6: This dataset contains raw and processed Raman and Near-Infrared chemical maps of the same sample area varying the XY step size from 10 microns to 25 microns. The Raman data was pre-processed with cosmic ray removal and baseline correction and both the raw and pre-processed datafiles are in the format of SPC. The raw NIR data is in the format of FSM which requires Perkin Elmer Software to open. Both the Raman and Near-Infrared chemical maps were imported into ISys Chemical Imaging Software for image processing and were normalised using mean center and scale to unit variance by spectrum and then treated with Partial Least Squares-Discriminant Analysis (PLS-DA) II using a reference library of the raw materials. All processed files are in the format of SPF which will require ISys software to open. Figure 7: This dataset contains raw and processed Raman and Near-Infrared chemical maps acquired from different depths into the sample. The Raman data was pre-processed with cosmic ray removal and baseline correction and both the raw and pre-processed datafiles are in the format of SPC. The raw NIR data is in the format of FSM which requires Perkin Elmer Software to open. Both the Raman and Near-Infrared chemical maps were imported into ISys Chemical Imaging Software for image processing and were normalised using mean center and scale to unit variance by spectrum and then treated with Partial Least Squares-Discriminant Analysis (PLS-DA) II using a reference library of the raw materials. All processed files are in the format of SPF which will require ISys software to open. Data embargo until 31/12/20