DATASET FOR: A multimodal spectroscopic approach combining mid-infrared and near-infrared for discriminating Gram-positive and Gram-negative bacteria

Description:

This dataset comprises a comprehensive set of files designed for the analysis and 2D correlation of spectral data, specifically focusing on ATR and NIR spectra. It includes MATLAB scripts and supporting functions necessary to replicate the analysis, as well as the raw datasets used in the study. Below is a detailed description of the included files:

Data Analysis:

File Name: Data_Analysis.mlx

Description: This MATLAB Live Script file contains the main script used for the classification analysis of the spectral data. It includes steps for preprocessing, analysis, and visualization of the ATR and NIR spectra.

2D Correlation Data Analysis:

File Name: Data_Analysis_2Dcorr.mlx

Description: This MATLAB Live Script file is similar to the primary analysis script but is specifically tailored for performing 2D correlation analysis on the spectral data. It includes detailed steps and code for executing the 2D correlation.

Functions:

Folder Name: Functions

Description: This folder contains all the necessary MATLAB function files required to replicate the analyses presented in the scripts. These functions handle various preprocessing steps, calculations, and visualizations.

Datasets:

File Names: ATR_dataset.xlsx, NIR_dataset.xlsx, Reference_data.csv

Description: These Excel files contain the raw spectral data for ATR and NIR analyses, as well as reference datasets. Each file includes multiple sheets with detailed measurements and metadata.

Usage Notes:

Software Requirements:

MATLAB is required to run the .mlx files and utilize the functions.

PLS_Toolbox: Necessary for certain preprocessing and analysis steps.

MIDAS 2010: Available at MIDAS 2010, required for the 2D correlation analysis.

Replication: Users can replicate the analyses by running the Data_Analysis.mlx and Data_Analysis_2Dcorr.mlx scripts in MATLAB, ensuring that the Functions folder is in the MATLAB path.

Data Handling: The datasets are provided in .xlsx format, which can be easily imported into MATLAB or other data analysis software.