Data for: "Non-invasive monitoring of the growth of metal-organic frameworks (MOFs) via Raman spectroscopy"

Dataset

Description

Notes on subfolders and file naming:

Folder: small_scale
Subfolders THz_Raman and PXRD contain THz Raman spectra and PXRD data, respectively.
Sample prefix "MaCh_AC0427A" corresponds to F4_MIL-140A(Ce)
Sample prefix "MaCh_AC0427C" corresponds to F4_UiO-66(Ce)

Folder: experiment_1
Subfolders insitu_PhAT and insitu_THzRaman contain in situ data.
Subfolders product_PhAT and product_THzRaman contain off-line Raman spectra of the product.
Subfolder product_PXRD contains PXRD data.

Folder: experiment_2
Subfolders insitu_PhAT and insitu_THzRaman contain in situ data.
Subfolder offline_phAT contains spectra of components.
Subfolder product_PXRD contains PXRD data.

Folder: experiment_3
Subfolders insitu_PhATprobe and insitu_THzRaman contain in situ data.
Subfolders product_PhAT and product_THzRaman contain off-line Raman spectra of the product.
Subfolder product_PXRD contains PXRD data.

Folder: experiment_4
Subfolders insitu_PhAT and insitu_Hudson contain in situ data.
Subfolder product_PXRD contains PXRD data.

Folder: experiment_5
Subfolders insitu_PhAT and insitu_Hudson contain in situ data.
Subfolder product_PXRD contains PXRD data.

Folder: experiment_6
Subfolders insitu_MR, insitu_PhAT, and insitu_THzRaman contain in situ data.
Subfolder product_PXRD contains PXRD data.

Folder: csv
data.mat contains Matlab variables, each of which have been exported as individual csv files.

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Notes on file formats:

MR probe:
Proprietary format is .icRaman
Exported to .spc using icRaman

PhAT probe:
Proprietary format is .hol
Exported to .spc by Holograms during data acquisition

PXRD:
Proprietary formats .brml and .raw
Exported to .xy using PowDLL Converter

THz Raman:
Proprietary format is .hol
Exported to .spc by Holograms during data acquisition

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Naming of Matlab variables (each individually exported to a csv).

wvnm_THzR wavenumber (Raman shift) for THz Raman data
wvnm_PhAT wavenumber (Raman shift) for PhAT probe data
wvnm_Hdsn wavenumber (Raman shift) for Hudson probe data
wvnm_MR wavenumber (Raman shift) for MR probe data

screen_THzR_MIL small-scale THz Raman spectrum, target F4_MIL-140A(Ce)
screen_THzR_UiO small-scale THz Raman spectrum, target F4_UiO-66(Ce)

expt1_PhAT_data in situ PhAT probe data for Experiment 1
expt1_PhAT_ddx2 second derivative of Experiment 1 PhAT probe data
expt1_PhAT_secs spectrum time (in s) for Experiment 1 PhAT probe data
expt1_PhAT_prod off-line PhAT probe Raman spectrum of Experiment 1 product
expt1_THzR_data in situ THz Raman data for Experiment 1
expt1_THzR_prod off-line THz Raman spectrum of Experiment 1 product

expt2_PhAT_data in situ PhAT probe data for Experiment 2
expt2_PhAT_ddx2 second derivative of Experiment 2 PhAT probe data
expt2_PhAT_secs spectrum time (in s) for Experiment 2 PhAT probe data
expt2_PhAT_L spectrum of ligand solution
expt2_PhAT_M spectrum of metal solution
expt2_PhAT_STR spectrum of empty stirred tank reactor (vessel)
expt2_THzR_data in situ THz Raman data for Experiment 2

expt3_PhAT_data in situ PhAT probe data for Experiment 3
expt3_PhAT_ddx2 second derivative of Experiment 3 PhAT probe data
expt3_PhAT_secs spectrum time (in s) for Experiment 3 PhAT probe data
expt3_PhAT_prod off-line PhAT probe Raman spectrum of Experiment 3 product
expt3_THzR_data in situ THz Raman data for Experiment 3
expt3_THzR_prod off-line THz Raman spectrum of Experiment 3 product

expt4_PhAT_data in situ PhAT probe data for Experiment 4
expt4_PhAT_ddx2 second derivative of Experiment 4 PhAT probe data
expt4_PhAT_secs spectrum time (in s) for Experiment 4 PhAT probe data
expt4_PhAT_a extent of crystallisation from Experiment 4 PhAT probe data
expt4_PhAT_t corresponding time (in s) information for expt4_PhAT_a
expt4_Hdsn_data in situ Hudson probe data for Experiment 4
expt4_Hdsn_ddx2 second derivative of Experiment 4 Hudson probe data
expt4_Hdsn_secs spectrum time (in s) for Experiment 4 Hudson probe data
expt4_Hdsn_a extent of crystallisation from Experiment 4 Hudson probe data
expt4_Hdsn_t corresponding time (in s) information for expt4_Hdsn_a

expt5_PhAT_data in situ PhAT probe data for Experiment 5
expt5_PhAT_ddx2 second derivative of Experiment 5 PhAT probe data
expt5_PhAT_secs spectrum time (in s) for Experiment 5 PhAT probe data
expt5_PhAT_a extent of crystallisation from Experiment 5 PhAT probe data
expt5_PhAT_t corresponding time (in s) information for expt4_PhAT_a
expt5_Hdsn_data in situ Hudson probe data for Experiment 5
expt5_Hdsn_ddx2 second derivative of Experiment 5 Hudson probe data
expt5_Hdsn_secs spectrum time (in s) for Experiment 5 Hudson probe data
expt5_Hdsn_a extent of crystallisation from Experiment 5 Hudson probe data
expt5_Hdsn_t corresponding time (in s) information for expt5_Hdsn_a

expt6_PhAT_data in situ PhAT probe data for Experiment 6
expt6_PhAT_ddx2 second derivative of Experiment 6 PhAT probe data
expt6_PhAT_secs spectrum time (in s) for Experiment 6 PhAT probe data
expt6_THzR_data in situ THz Raman data for Experiment 6
expt6_MR_data in situ MR probe data for Experiment 6
expt6_MR_ddx2 second derivative of Experiment 6 MR probe data

NB. Convention used is such that each row corresponds to a spectrum.

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Additional experimental information:

Expt Code Time metal added / min (expt)
1 AC0433 10
2 AC0434 9
3 AC0431 4
4 AC0436 12
5 AC0439 5
6 AC0430 11
Date made available5 May 2023
PublisherUniversity of Strathclyde

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