Dataset and Data analysis "Multimodal vibrational studies of drug uptake in vitro: Is the whole greater than the sum of their parts?"

Data Analysis for the publication 10.1002/jbio.202000264.

It is divided in three different folders describing three different part of the data analysis:

A. DATA TREATMENT RAMAN (Folder 1)

1. Import data using the Import_Raman script.
2. Plot Spectra  and integrate DOX band
    Figure 1A
    Figure 1B
3. PCA
    Figure 1D
    Figure 1C
    SM 1
4. PLS
    Figure 1F
    Figure 1E

B. ANALYSIS OF IR DATA AND MULTIMODAL IR-RAMAN OF DOX UPTAKE (Folder 2)

1 Load Data IR
2 Exploratory Analysis IR
    Figure 2A
3 PCA    
    SM 2
4. Partial Least Squares vs time
    Figure 2C
    Figure 2B
5. Partial Least Squares vs Raman Signal
    Figure 2E
    Figure 2D
6. Make Averages and clean up Data for DATA Fusion
    IR
    Raman
7. 2DCORR
    Figure 3B
8. MCR_ALS WITH DATA FUSION
    Fitting of the concentration of Raman using the method in [9].
    MCR-ALS
    Figures 4 A, B and C

C. SIMULATION (Folder 3)

1. Load Raman DATA
2. Simulate Raman DAta
3. Load and simulate IR Data
4. 2D corr
    Figure 3A

. Each folder contains a .mlx with the data analysis performed. Figures numbering corresponds to the one found in the article.