Practical aspects of real-time pure shift HSQC experiments

Dataset

Bibliographical metadata

Description

Readme text file:
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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.
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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.
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Pulse sequence files [\psglib]
UoM_1d_rt_PS_gHSQC.c
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Wavelib files[\wavelib]
kp_WURST40
kp2_wurst180
Date made available12 Oct 2017
PublisherUniversity of Manchester