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Readme text file for GNAT "test data"


Reference paper: "The GNAT: a new tool for processing NMR data"

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Experimental Data

  - Reference Deconvolution (Quinine)
	1) 1H NMR Spectrum

  - Temperature Calibration (TSP in D2O)
	1-31) 1H NMR Spectrum ( changing temperature from 283.15 to 313.15 K in steps of 1 K)

  - Diffusion (Maltose and Maltotriose)
	1) 1H DOSY (Oneshot)

  - Relaxation (Disaccharides - Melibiose and Lactose)
	1) 1H T1 (inversion recovery)
	2) 1H T2 (PROJECT)
	3) 1H REST1 (inversion recovery)
	4) 1H REST2 (PROJECT)

  - 1D Pure shift NMR (Quinine)
	1) 1H Pure shift NMR Interferogram (Zangger-Sterk)

  - Pure shift NMR DOSY (Vitamin and Provitamin D3)
	1) 1H Pure shift NMR DOSY (PSYCHE-iDOSY) 

  - Multiway (Hydrolisis of Maltotriose)
	1) 1H PARAFAC (DOSY vs. reaction time)


OBS: Data from reference paper 

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Experimental section

  1) Samples used in the example data: 
	- 100 mM quinine and TMS in DMSO-d6 (Figures 1, 3-5) 
        - 50 mM quinine in DMSO-d6 (Figure 7)
	- 1% v/v acetone in D2O (Figure 8)
        - TSP in D2O (Figure 9) 
        - Mixture containing 50 mM each of vitamin D3 and provitamin D3 in acetone-d6 (Figure 11) [more information in original publication (ref. 81)]
        - Mixture containing 100 mM each of glucose and maltotriose in D2O (Figure 12)
        - Mixture containing 100 mM each of lactose and melibose in D2O (Figure 14) [more information in original publication (ref. 39)]
        - Mixture of 18 mM maltotriose, 25 mM pivalic acid and 90 mM sulphuric acid in D2O (Figure 16) [more information in original publication (ref. 63)]

  2) NMR experiments:
     Experimental data were record on:
	- Bruker Avance NEO 500 MHz spectrommeter with 5 mm BBO probe equipped with a z-gradient coil with a maximum nominal strength of 53.5 G/cm (Figures 1, 3-5, 9, 8) 
	- Bruker Avance II+ 500 MHz spectrommeter with 5 mm BBO probe equipped with a z-gradient coil with a maximum nominal strength of 53.5 G/cm (Figures 7, 11, 12, 14)
	- Varian 500 MHz spectrommeter with 5 mm indirect detection probe equipped with a z-gradient coil with a maximum nominal strength of 30 G/cm (Figure 16) 

OBS: Figures from reference paper



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