Practical aspects of real-time pure shift HSQC experiments

Published: 12-10-2017| Version 1 | DOI: 10.17632/6gbvz65kbx.1
Contributors:
Peter Kiraly,
Mathias Nilsson,
Gareth Morris

Description

Readme text file: === Experimental data including results of Matlab simulation [\data] \data\Figure-1 Sample: mixture of 80 mM D-glucose, 75 mM D-trehalose, 56 mM D-raffinose, and 30 mM alpha-cyclodextrin in D2O. gHSQC.fid: conventional gHSQC experiment rtPS-gHSQC_processed.fid: real-time pure shift gHSQC experiment after processing (extra data points dropped) rtPS-gHSQC_raw-data.fid: raw data of real-time pure shift gHSQC experiment before processing (extra data points are included) \data\Figure-3\experiments (data for Figure-3 left) The following list contains raw-data [*raw*.fid] and processed [*proc*.fid] data for real-time pure shift gHSQC experiments. Sample:2,3-dibromothiophene in dmso-d6. The total time of J-refocusing was incremented from 20ms to 500ms. Filenames are: *taup-XXXms*.fid, where XXX refers to the total duration of the J-refocusing period. Matlab simulations of these experiments (Figure-3 right) are in \data\Figure-3\simulation\taup-XXXms \data\Figure-4 Sample:2,3-dibromothiophene in dmso-d6. Real-time pure shift gHSQC experiments where the following notations are used in the filenames: BIRD-b3: experiments using both 180 carbon inversion pulses (the modified BIRD version) BIRD-b0: experiments omitting the 2nd 180 carbon inversion pulses (the original BIRD version) noCTP: gradient pulses are not applied in the real-time loop zCTP: gradient pulses using the z-axis are applied in the real-time loop scyc-n: phase sequencing methods are not employed in the real-time loop scyc-m16: MLEV-16 phase sequencing method is applied in the real-time loop ph2: Only 2 steps are used from the phase cycle (4 scan experiments) ph4: All 4 steps are used from the phase cycle which includes x,y on the real-time loop (4 scan experiments) raw: raw data proc: processed data (dropppoints are dropped) \data\Figure-5\experiments (data for Figure-5 left) The following list contains raw-data [*raw*.fid] and processed [*proc*.fid] data for real-time pure shift gHSQC experiments. Sample: 2,3-dibromothiophene in dmso-d6. The BIRD echo time was arrayed according to 1JCH=130,150,170,190,210 (optimum setting is 190). Matlab simulations of these experiments (Figure-5 right) are in \data\Figure-5\simulation\j1xh-XXXHz \data\Figure-6 Sample:1%H2O in D2O doped with CuSO4. Data files are named according to their reference in Figure-6 a.fid Conventional proton experiment b.fid Real-time acquisition without gradient pulses (using phase cycle) c.fid Real-time acquisition with gradient pulses along the z-axis d.fid Real-time acquisition using xy-gradient pulses. === Macro files[\maclib] _droppts1 _droppts2 go_UoM_2d_rt_PS_gHSQC _kp_cycles _kp_npoints UoM_bip125 UoM_makePS9 UoM_nowt UoM_proc_2d_rt UoM_save_2d_rt UoM_setup_2d_rt_BIRD_HSQC UoM_unpureshift === Manual[\manual] A pdf file includes installation and manual for the experiments. === Pulse sequence files [\psglib] UoM_1d_rt_PS_gHSQC.c === Wavelib files[\wavelib] kp_WURST40 kp2_wurst180

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