Supplementary dataset to Mode-selective Raman imaging of metal-organic frameworks reveals surface heterogeneities of single HKUST-1 crystals
Creators: name: Esteves Ferreira, Matheus
name: Del Grande, Mariana
name: Lopes Oliveira, Felipe
name: Neumann Barros Ferreira, Rodrigo
name: Ferreira da Silva, Ademir
name: Costa Carvalho, Pamela
name: Lima, Geisa
name: Jorio, Ado
name: Steiner, Mathias
Publisher: name: Zenodo
Year: 2024
Subjects: Raman Spectroscopy
MOF
HKUST-1
Cu-BTC
Raman

description: Paper DOI:

Data Description:

Contains experimental and simulated Raman data of HKUST-1 MOF. The experimental data is composed of three datasets:



Single Crystal Data - Composed of a 2D Raman map of a HKUST-1 single crystal;

Intracrystal Data - Composed of n=100 sampling points equally distributed on the surface of 9 independet HKUST-1 crystals;

Intercrystal Data - Composed of n=1 sampling points centered on the centroid position of >100 independent HKUST-1 single crystals.


Data Strucutre:



Experimental Data.zip - Contains 



~/Intercrystal Data/



Intercrystal Data - Raman spectra taken on centroid position of >100 independent HKUST-1 single crystals;

fit_results_summary_intercrystal.xlsx -  Curve fitting parameters for average intercrystal Raman spectra.



~/Intracrystal Data/



Crystals 1-9 - Files containing n=100 spectra equally distributed along the crystal surface for each of the 9 independent HKUST-1 crystals;

fit_results_summary_intercrystal.xlsx - Representative curve fitting parameters for average Crystal 4 spectra.



~/Single Crystal Data/



C30020230717R--Scan Piezo--001--Spec.Data 1 (CRR).txt - 2D Raman map of HKUST-1 single crystal with cosmic ray removal. 

C30020230717R--Scan Piezo--001--Spec.Data 1 (CRR) (Sub BG).txt - 2D Raman map of HKUST-1 single crystal with cosmic ray removal and background subtraction;

C30020230717R--Scan Piezo--001--Spec.Data 1 (CRR) (Sub BG) (Masked).txt - segmented 2D Raman map of HKUST-1 single crystal with cosmic ray removal and background subtraction;

~/Band Images/ - Contains .png files of different Raman and PCA bands of the HKUST-1 single crystal;

~/PCA/



1D_SingleCrystal_PCA.csv - CSV files containing the spectral representations of the 6 principal components fitted to the single crystal data;

PCX-img - 2D PCA maps of each of the 6 principal components fitted to the single crystal data.



~/Raman Bands/ - Contains 2D Raman maps of different Raman bands of the HKUST-1 single crystal;





Simulation Data.zip 



HKUST_1_all.axsf - File containing all vibrational modes/vectors in axsf format;

HKUST_1.cif - CIF used for simulations (derived from the DOTSOV02_clean crystallographic information file (CIF) part of the CoRE MOF 2014 dataset [1]);

HKUST_1_RamanTable-Curated.csv -Table containing the 468 independent vibration modes, with their respective intensities, frequencies and symmetry;

HKUST_1_RamanCurve-Curated.csv - Simulated Raman curve created by convoluting Lorentzian peak functions centered on each of the simulated modes;

~/VIBRATION_FILES/ - Folder containing the vibration vector files for each of the 468 modes in .axsf format.




[1] Dalar Nazarian, Jeffrey S. Camp, and David S. Sholl. Computation-Ready Experimental Metal-Organic Framework (CoRE MOF) 2014 DDEC Database, August 2020.251