Delta Release Notes v504 E

Delta NMR Software Release Notes V5.0.
4

Delta NMR Software
Release Notes
V5.0.4

JEOL RESONANCE, Inc.
July 2013

Delta NMR Software Release Notes V5.0.4

CONTENTS
1 Copyright notice ............................................................................... 1
2 Supported instruments .................................................................... 1
3 Delta Installation Instructions ......................................................... 2
4 Known Issues ................................................................................... 3
4.1 Solutions when Delta freezes ........................................................................ 3
4.1.1 Step a (Restart the Delta program on the workstation) .............................. 3
4.1.2 Step b (Restart the Control program on the spectrometer) ........................ 7
4.2 Memory leak and handle leak ....................................................................... 9
4.3 Gradient shim is not run ............................................................................. 10
4.4 Resolution is bad when gradient shim is measured .................................... 12
4.5 How to update the [Parameter Bar] at the Spectrometer Control
window ....................................................................................................... 13
4.6 Measurements are automatically run upon restarting the
spectrometer side ........................................................................................ 14
5 Changes in Delta V5.0.4 ................................................................. 14
5.1 Changes summary ....................................................................................... 14
5.2 Details of changes ....................................................................................... 14
5.3 Additional pulse sequences ......................................................................... 17
5.3.1 single_pulse_wet_180_slp ....................................................................... 17
5.3.2 std_tocsy_pfg_phase_pn.......................................................................... 19
5.3.3 std_tocsy_wgh_pfg_phase_pn ................................................................. 21
5.3.4 waterlogsy ............................................................................................... 23
5.3.5 waterlogsy_wf ......................................................................................... 25
Delta NMR Software Release Notes V5.0.4 1
1 Copyright notice

Copyright
Copyright JEOL RESONANCE, Inc. 2012, All rights reserved.
JEOL RESONANCE, Inc.
1-2 Musashino 3-Chome Akishima
Tokyo 196-8558 Japan
http://www.j-resonance.com

Trademarks
Acrobat
, PDF

are trademarks of Adobe Systems Incorporated.
OpenGL

is a trademark of SGI Corporation.
Mac OS X
is a trademark of Apple Computer, Inc.

Windows
, Windows XP
, Windows Vista
are trademarks of Microsoft Corporation

2 Supported instruments
Minimum Recommended Configurations and Supported Workstations

Windows XP SP3/VISTA/7 for 32bit Intel compatible computers
Mac OS X (10.4.11
*
, 10.5.x, 10.6.x, and 10.7.x) for 32bit Intel based Apple computers

*
- Preview under OS X 10.4.x is not able to open the Delta PDF manuals.

All systems
2GB RAM or better
1.5GHz Intel
Processor
OpenGL Accelerated 3D Graphics Card
CD-ROM or Media Reader
Ethernet
1280 800 pixels 16bit Color Display or lager

Supported JEOL RESONANCE Spectrometers

Spectrometer Types
ECAII, ECXII, ECA, ECX, ECS
Spectrometer Control Systems
Rev B (GE VME 7751)
Rev C (1U Server with USB interface)

Please contact your local JEOL RESONANCE representative for information regarding
upgrading your spectrometer to Delta v5.0.3.
The Delta v5.0.3 software can be used for data processing from any earlier version of Delta
software.

2 Delta NMR Software Release Notes V5.0.4

3 Delta Installation Instructions
Installation from Web Kit on Windows/Mac OS X
1. Login to an Administrator account.
2. Download Delta from the NMR Support web site software page at
http://nmrsupport.jeol.com
3. Navigate with Windows Explorer or OS X Finder to the location you
downloaded Delta Web kit to. Double click on the zip / dmg file to open it.
4. Double-click on the Delta installer program, and follow the instructions.

It should not be necessary to extract the exe file from the zip to run it.
5. Delta will need a license key after installation.

Use the [Options] [License Key] menu to set the license key.

If you already have a Delta License Key, there is no need to apply for a new one.
The current Delta License Key will continue to work.
6. Restart Delta after installing the license key, Delta is now ready for use.

Installation from CD-ROM on Windows
1. Login to an Administrator account.
2. Insert the Delta Software CD-ROM into the computer or mount the media
device.
3. Explore to the CD-ROM from My Computer and then open the DeltaWindows
folder.
4. Double-click on the Delta install program, and follow the instructions presented.
5. Once Delta is installed and if so desired, double-click on the Manuals install
program and follow the instructions presented.
6. Eject the CD-ROM once the installation is complete.


8. Restart Delta after installing the license key and it is now ready for use.

Installation from CD-ROM, Mac OS X
1. Insert the Delta Software CD-ROM into the computer or mount the media
device.
2. Use Finder to navigate to the CD-ROM and then open the Delta/Mac_OS_X
folder.
3. Double-click on the Delta install program, and follow the instructions presented.

The installer will ask for administrator authorization.
4. Once Delta is installed and if so desired, double-click on the Manuals install
program and follow the instructions presented.

The installer will ask for administrator authorization.
5. Eject the CD-ROM once the installation is complete.




7. Restart Delta after installing the license key and it is now ready for use.

4 Known Issues
4.1 Solutions when Delta freezes
There are two steps to solve the freeze trouble of Delta.
a. Restart the Delta program on the workstation.
b. Restart the Control program on the spectrometer.
In many cases, the freeze trouble will be solved by only step a.
This section explains below.
Procedure of step a and step b
The cases where you need to accomplish step b

4.1.1 Step a (Restart the Delta program on the workstation)
Restart the Delta program on the workstation.
1. Select the [File]-[Quit] menu on the Delta Console window.

The confirm dialog opens.
2. Click the [OK] button on the confirm dialog.

Quit the Delta program.
3. Double click a Delta icon to run the Delta program.

If the spectrometer you wish to use is in the spectrometer list, you can connect to the
spectrometer, you can continue using it.

If you cannot connect, go to the next page.


If the spectrometer you want to use is not in the spectrometer list
After restarting the Delta program on the workstation, if the spectrometer you want to use
is not in the spectrometer list, it may be blocked.

Spectrometer is listed Spectrometer is not listed

What is block?
The block function terminates the communication between the Delta program on
the workstation and the control program on the spectrometer. Because the
communication is often lost under the two cases below, it is no use monitoring the
states of the spectrometer.
Where there is a spectrometer has a network address different from your NMR
system (Cannot communicate with Delta you are using) on the same network.
Where the communication is often lost between the Delta and Control program by
network problems such as physical network problems, wrong settings, and network
traffic.
Therefore, when the communication is often lost for the constant time, the Delta
program blocks the spectrometer and stops communicating with it.


How to unblock
1. Select the [Tools]-[Service Manager] menu on the Delta Console window.

2. Check if the spectrometer you are using is listed under [Blocked Devices] at the
bottom of the Service Manager view.

The blocked devices are represented by the IP address.

Spectrometer is blocked No spectrometer is blocked

If the spectrometer you are using is blocked, go to step 3.

If the spectrometer you are using is not blocked, you need to restart the Control
program on the spectrometer. Go to section 4.1.2 Step b (Restart the Control
program on the spectrometer)".


3. Select the spectrometer you are using from [Blocked Devices], and click
[Unblock Device] button.

Wait for a few seconds until it is displayed in the spectrometer list.

If the spectrometer is in the spectrometer list on the Spectrometer Control window,
you can go ahead and operate the spectrometer.

If the spectrometer is not in the spectrometer list on the Spectrometer Control window,
you need to restart the Control program. The instruction is section 4.1.2 Step b
(Restart the Control program on the spectrometer).

Click
Select

4.1.2 Step b (Restart the Control program on the spectrometer)
Restart the Control program on the spectrometer. Please quit the Delta program before
restarting the Control program.
1. Select [All Programs]-[JEOL]-[Remote Maintenance Tool]-[Remote
Maintenance Tool(Instrument)] from the Start menu.

2. Log in to [Remote Maintenance Tool(Instrument)] as console.

The password and the username are the same.
3. Select the [Control Service Management] menu on Remote Maintenance Tool.

4. Click the [RESTART Control Service] button.

If you check on the [Delete job related files] check box, all jobs and queues are
deleted when the Control program is restarted.


5. Click the [Yes] button.

When clicking the [Yes] button, the Control program is started restarting.

In case the Control program has been already stopped
At this time, the [Control Service Management] is displayed as Control service is
stopped. Please click the [START Control Service] button to run the Control
program.


4.2 Memory leak and handle leak
If Delta appears to extremely slow down after a long period of use, the available resources
have decreased.
Memory leak
Memory leak occurs when applications acquire memory but fails to release it to the
operating system.
It can diminish the performance of the computer by reducing the amount of available
memory.
Handle leak
Handle leak occurs when applications acquire handles such as information of file
opened, memory shared by several applications, and so on but fails to release them to
the operating system.

If Delta appears to extremely slow down
Please restart the Delta program on the workstation and/or the Control program on the
spectrometer. This will release the memories and handles used by Delta, and restore the
normal operating speed.

You need not restart the workstation and spectrometer.

We recommend restarting the Delta and Control program regularly.

How to restart the Delta program (Workstation)
After finishing the measurement and data processing, please quit the Delta program.
Instruction how to restart the Delta program is section 4.1.1 Step a (Restart the Delta
program on the workstation).
How to restart the Control program (Spectrometer)
Refer to section 4.1.2 Step b (Restart the Control program on the spectrometer).
Please quit the Delta program on the workstation before restarting the Control
program.


4.3 Gradient shim is not run
This section explains how to solve the trouble parameters of gradient shim are NULL or
blacked out.
Phenomenon
Gradient shim is not running in spite of executing it.
The error message is not displayed on Spectrometer Control window.
When opening the Gradient Shimming tool, the values of parameters are NULL or
the input boxes are blacked out.
Cause
Delta fails to store values of parameters of gradient shim.

The values of parameters are NULL

The parameters set to NULL are random.

How to check and solve the trouble
1. Invoke the Gradient Shimming tool.

2. Check parameters of the Gradient Shimming tool.
The [Shim Set] is masked

There are no calibration maps under the selected condition.
Please check whether the [System Type], [Nucleus], [Solvent] are correct or not.
If correct, you need to measure calibration maps under the condition.
The [Shim set] is not checked

Check on the [Shim Set] check box you want to perform shimming
The values of parameters are NULL or the input boxes are blacked out

You need to restart the Control program on the spectrometer. The instruction is
section 4.1.2 Step b (Restart the Control program on the spectrometer).


4.4 Resolution is bad when gradient shim is measured
Parameters of gradient shimming have been changed to make the measurement duration
time to run shorter since Delta V5.0.2.
Until Delta V5.0.1 You can obtain good resolution but it takes time to measure
gradient shimming.
Since Delta V5.0.2 You can obtain reasonable resolution and it takes less time to
measure gradient shimming.
Parameter Default Condition
Scans
4 (V5.0.1)
2 (V5.0.2)
Nucleus is 2H and Solvent is Acetone-D6Benzene-D6
D2ODMSO-D6or Tetrahydrofuran-D8
4 (Not changed) Other solvents
Relax Delay
5 (V5.0.1) 1s
(V5.0.2)
Nucleus is 2H.
5s(Not changed) Other nuclei
Iterations 2 (Not changed) All solvents

CAUTION
If you cannot obtain resolution you want, please think of changing the above
parameters. When you change them, you need to check off the [For this sample only]
check box and then change the above parameters.
If the [For this sample only] is checked off
When you change shimming parameters (Tip Angle, Scans, ), the changes will
be applied for all samples.
If the [For this sample only] is checked on
When you change shimming parameters (Tip Angle, Scans, ), the changes will
be applied only for the current sample definition.


4.5 How to update the [Parameter Bar] at the Spectrometer
Control window
If the values of the [Parameter Bar] at the Spectrometer Control window are not updated,
please log in to the spectrometer again. This will update the values on the Parameter Bar.

1. Click the [Disconnect from the spectrometer] button.

2. Click the [Yes] button.

3. Connect to the spectrometer again.

The information of the [Parameter bar] is updated.
Parameter Bar

4.6 Measurements are automatically run upon restarting the
spectrometer side
As shown in the picture below, if the Control program or spectrometer is restarting while a
job remains on the Queue, the system will automatically start measurement upon being
restarted. To avoid this, you need to delete all queues before restarting them.

The job currently measuring is not automatically run upon being restarted.

Job#66 is being measured. It is not automatically measured upon being restarted.

Job#67 and Job#68 are automatically measured upon being restarted.

5 Changes in Delta V5.0.4
5.1 Changes summary
Category Item
1 Instrument support New Auto Sample Changer is supported
2 Processing An issue with a parameter of Shear(phase_x_y) process was fixed
3 Probe tuning The control flow of AUTO TUNING UNIT was improved
4 Operation Issues of memory leaks were improved and freezes were fixed
5 Operation The display format of [Update Job] pane was fixed
6 Gradient shim An issue with [Calculate] check box of [Recvr Gain] parameter was fixed
7 Pulse sequence Additional pulse sequences added
8 Pulse sequence Pulse sequences were updated

5.2 Details of changes
New AUTO SAMPLE CHANGER is supported
The slot number of new Auto Sample Changer is 30 or 64 or 100.

ASC30, ASC64, ASC100 displayed on Delta
(Figure shows sample with slot 1 is loaded)


An issue with Shear(phase_x_y) process was fixed
Shear(phase_x_y) used in MQMAS process was fixed to be able to change alpha
parameter.

The control feature of AUTO TUNING UNIT was improved
The stability of AUTO TUNING UNIT has been improved.
Issues of memory leaks were improved and freezes were fixed
Memory leaks have been improved, and the programs have been fixed so that it does
not freeze freezes in the following operations.
The update processes of the parameter bar could cause freeze of Delta program.
When you copy a spectrum on the monitor tab, Delta program could freeze.
When update processes of the data server on the spectrometer are simultaneously
executed by more than one thread, Control program could freeze.
The display format of [Update Job] pane was fixed
When measurement time of Job is 0:00, the Job name and the measurement time has
been changed to separate by space.

V503 V504


An issue with [Calculate] check box of [Recvr Gain] parameter was fixed
When you check off [For this sample only] check box and then change the value of
[Calculate] check box of [Recvr Gain] parameter, the change of [Calculate] should
have been applied to another sample. This has been fixed on Delta V5.0.4.

Gradient Shimming Tool
Additional pulse sequences added
Refer to section 5.3 Additional pulse sequences for detail.
Pulse sequences were updated
a. sat_transfer_difference
b. sat_transfer_difference_wgh
Changed number of points to sample (x_points) from 4096 to 8192.
Changed selectively irradiation offset (std_sel_onreso, std_sel_offreso) from
(30ppm, -0.4ppm) to (0.5ppm, -10ppm).
Fixed the problem that the difference between signal selectively irradiated for
on-resonance and off-resonance cannot be obtained correctly.
c. inadequate_2d
d. inadequate_2d_dept
e. inadequate_2d_dept_pfg
f. inadequate_2d_inept_si
g. inadequate_2d_jcp_pfg
h. inadequate_2d_pfg
i. inadequate_2d_phase
Changed number of points to sample (x_points) from 4096 to 8192.
Changed observation range of the indirect dimension (y_sweep) to twice as much
as that of direct dimension (x_sweep).
j. cpmas_spin_echo_t2
Fixed the execution block in the Pulse section.
k. waltz
Changed the WALTZ default scheme from WALTZ-16 to WALTZ-65 to decrease
the decoupling sideband.


5.3 Additional pulse sequences
5.3.1 single_pulse_wet_180_slp
Purpose
This pulse sequence is used to measure the spectrum of a sample with a single pulse while
eliminating the solvent signal.
Outline
This performs the single pulse measurement with the eliminating of the solvent signal by
WET solvent pulse. Compared with single_pulse_wet_slp measurement method, this
improves residual water suppression, clean spectral phase properties, and good signal
intensity retension.
Pulse sequence diagram

[acq_time]
[relaxation
_delay]
[x_domain]
[irr_domain]
FG Channel
[wet_grad_amp]
PFG1
[x_pulse]4
[wet_pulse]
[wet_pulse]
[wet_pulse]
[wet_pulse]
PFG2
PFG3
[x_atn]
[wet_grad_amp]/2
[wet_grad_amp]/4
PFG4
[wet_grad_amp]/8
[irr_atn_dec]

Extended sequences
Extended sequence Description Default
dante_presat Specify the performance of the dante pre-saturation FALSE
tri_mode Specify the second irradiation mode. Select either Off,
Presaturation, or Homo Decouple
Off
Parameters
Parameters Description Default
x_domain Observation nucleus Proton
x_offset Observation center 5 ppm
x_sweep Observation range 20 ppm
x_points Number of points to sample 32768
scans Number of scans to accumulate 8
x_prescans Number of pre-accumulations (dummy scans) 4
x_pulse 90 pulse width in the observation channel (
1
H)
x90 set in the
probe file
x_atn
Value of the attenuator that specifies the output level of the RF
pulse in the observation channel. With every additional 6dB, the
necessary pulse width doubles.
xatn set in the
probe file
composite_pulse Use of the composite pulse FALSE
relaxation_delay Waiting time between repeated pulses 5.0 s


repetition_time relaxation_delay + x_acq_time is delayed.
wet_pulse Pulse width of the shaped pulse used in the WET sequence
x90_soft set in
the probe file
wet_atn
RF output level of the shaped pulse used in the WET sequence.
With every additional 6dB, the necessary pulse width doubles.
xatn_soft set in
the probe file
wet_shape Waveform of the shaped pulse GAUSS
wet180 Selects WET180 solvent pulse or standard WET solvent pulse. TRUE
wet_number Number of peaks to be irradiated with WET 1
wet_offset1 Resonance position of the peak to be irradiated with WET 5 ppm
wet_offset2
Resonance position of the peak when two or more peaks are
irradiated with WET
0 ppm
wet_offset3
irradiated with WET
0 ppm
wet_offset4
irradiated with WET
0 ppm
wet_offset5
irradiated with WET
0 ppm
wet_offset6
irradiated with WET
0 ppm
wet_slp Displays the WET irradiation positions.
wet_grad Width of the PFG pulse 2 ms
wet_grad_amp Output level of the PFG pulse 0.144 T/m
wet_grad_shape Waveform of the PFG pulse SINE
wet_grad_recover Recovery time after PFG pulse 0.1 ms
irr_domain Irradiation nucleus Carbon13
irr_offset Resonance position of the irradiation peak 70 ppm
irr_pwidth Pulse width of the decoupling pulse
irr90_hi set in
the probe file
irr_noise Decoupling mode GARP
irr_atn_dec
RF output level for decoupling. Every time 3dB is added, the RF
output is halved.
Irratn_hi set in
the probe file
lock_hold Stops the lock signal sampling FALSE
Category
lc nmr, 1D, liquids, Single_pulse, Water_Suppression
Process List
proton.list
Supplementary notes
WET is the abbreviation of Water suppression Enhanced through T
1
effects.
WET180 is a better sequence for suppressing water signal than the standard WET.
S.H.Smallcombe, S.L.Patt, P.A.Keifer, J.Magn.Reson., 117A, 295-303(1995)


5.3.2 std_tocsy_pfg_phase_pn
Purpose
This pulse sequence is used to analyze interaction between protein and ligands.
Outline
The difference between a saturation transfer- and a normal-NMR spectrum provides a
STD-TOCSY spectrum. Ligands only that possess binding-activity to protein can be
observed.

[relaxation_
delay]
[x_domain]
FG Channel
[mix_time]
[grad_1]
[STD_sel_180]
STD_sel_shape
STD_sel_atn
STD_sel_onreso
phase_acq
[x_pulse]
90
t1
MLEV17
[grad_2]
[trim] [trim]
[relaxation_
delay]
[mix_time]
[grad_1]
[STD_sel_180]
STD_sel_shape
STD_sel_atn
STD_sel_offreso
phase_acq
[x_pulse]
90
t1
MLEV17
[grad_2]
[trim] [trim]

Extended sequences
irr_mode Specify the second irradiation mode. Select either Off,
Off
Off
t1p_pfilter Specify the performance of the Spin lock purge pulse
This is used to suppress protein signals.
FALSE
Parameters
1
H)
x90 set in the
probe file
x_atn
xatn set in the
probe file
y_points Number of points to sample on the t
1
axis 128


std_sel_180 180 pulse width of the selection excitation pulse
Two times
x90_soft set in
the probe file
std_sel_atn
RF output level of the selective excitation pulse. With every
additional 6dB, the necessary pulse width doubles.
xatn_soft set in
the probe file
std_sel_onreso Resonance position of the peak to be selectively irradiated 0.5 ppm
std_sel_offreso Irradiation position for off-resonance -10 ppm
std_sel_shape Waveform of the selective excitation pulse GAUSS
std_loop Number of the selective excited pulses 40
saturation_time The total time of selective excitation pulse
std_sel_180
std_loop
x_spinlock_pulse 90pulse width of the spin lock pulse
x90_spin set in
the probe file
x_spinlock_atn RF output level of the spin lock pulse
xatn_spin set
in the probe file
trim Pulse width of the trim pulse 2.5 ms
mix_time Spin lock mixing time 50 ms
mix_time_loop Displays number of irradiation of the spin lock pulse
total_mix_time Displays accurate mixing time
grad_1 Pulse width of the first FG pulse (PFG1) 1 ms
grad_1_amp Output level of the first FG pulse (PFG1) 0.09 T/m
grad_2 Pulse width of the second FG pulse (PFG2) grad_1
grad_2_amp Output level of the second FG pulse (PFG2) grad_1_amp
grad_shape Waveform of the PFG pulse SINE
grad_recover Recovery time after PFG pulse 0.1 ms
repetition_time relaxation_delay + x_acq_time + saturation_time is delayed.
Category
2D, noe, liquids
Process list file
2d_homo2d_pn.list
How to interpret the spectrum
Ligands only that possess binding-activity to protein can be observed


5.3.3 std_tocsy_wgh_pfg_phase_pn
Purpose
This pulse sequence is used for analyzing interaction between protein and ligands.
Outline
A STD-TOCSY pulse sequence with WATERGATE water suppression.

[relaxation_
delay]
[x_domain]
FG Channel
[mix_time]
[grad_1]
[STD_sel_180]
STD_sel_shape
STD_sel_atn
STD_sel_onreso
phase_acq
[x_pulse]
90
t1
MLEV17
[grad_2]
[trim] [trim]
[relaxation_
delay]
[mix_time]
[grad_1]
[STD_sel_180]
STD_sel_shape
STD_sel_atn
STD_sel_offreso
[x_pulse]
90
t1
MLEV17
[grad_2]
[trim] [trim]
[wgh_grd]
W5 W5
phase_wgh2
phase_acq
[wgh_grd]
W5 W5
phase_wgh2

Extended sequences
irr_mode Specify the second irradiation mode. Select either Off,
Off
Off
t1p_pfilter Specify the performance of the Spin lock purge pulse
This is used to suppress protein signals.
FALSE
Parameters
1
H)
x90 set in the
probe file
x_atn
xatn set in the
probe file
y_points Number of points to sample on the t
1
axis 128
std_sel_180 180 pulse width of the selection excitation pulse
Two times
x90_soft set in
the probe file
std_sel_atn
RF output level of the selective excitation pulse. With every
additional 6dB, the necessary pulse width doubles.
xatn_soft set in
the probe file


std_sel_onreso Resonance position of the peak to be selectively irradiated 0.5 ppm
std_sel_offreso Irradiation position for off-resonance -10 ppm
std_sel_shape Waveform of the selective excitation pulse GAUSS
std_loop Number of the selective excited pulses 40
saturation_time The total time of selective excitation pulse
std_sel_180
std_loop
x_spinlock_pulse 90pulse width of the spin lock pulse
x90_spin set in
the probe file
x_spinlock_atn RF output level of the spin lock pulse
xatn_spin set
in the probe file
trim Pulse width of the trim pulse 2.5 ms
mix_time Spin lock mixing time 50 ms
mix_time_loop Displays number of irradiation of the spin lock pulse
total_mix_time Displays accurate mixing time
grad_1_amp Output level of the first FG pulse (PFG1) 0.09 T/m
grad_2 Pulse width of the second FG pulse (PFG2) grad_1
grad_2_amp Output level of the second FG pulse (PFG2) grad_1_amp
grad_shape Waveform of the PFG pulse SINE
grad_recover Recovery time after PFG pulse 0.1 ms
watergate_selection Excitation characteristics of the WATERGATE pulses W5
wgh_x_pulse
Pulse width of the WATERGATE pulse x90 set in the
probe file
wgh_null
Signal excitation range of WATERGATE. Set it to the wider
frequency range to cover the range from the observation center
to its edge
5000 Hz
wgh_tau Pulse interval of the WATERGATE pulses is displayed. 1/wgh_null
wgh_grad Pulse width of the FG pulse for WATERGATE 1 ms
wgh_grad_amp Output level of the FG pulse for WATERGATE 0.12 T/m
wgh_grad_shape Waveform of the FG pulse for WATERGATE SQUARE
wgh_grad_recover Recovery time after the FG pulse for WATERGATER 0.1 ms
repetition_time relaxation_delay + x_acq_time + saturation_time is delayed.
Category
2D, noe, liquids
Process list file
2d_homo2d_pn.list
Ligands only that possess binding-activity to protein can be observed


5.3.4 waterlogsy
Purpose
Outline
The water magnetization is transferred via the protein to ligands. The resonances of
non-binding compounds appear with negative signals, whereas binding compounds appear
with positive signals.

[relaxation_
delay]
[x_domain]
FG Channel
[mix_time]
[mix_time]
[grad_1] [grad_3] [grad_4]
[obs_sel_180]
W5 W5
obs_sel_180_shape
phase_shape_1
obs_sel_180_atn

phase_wgh2
phase_acq

Extended sequences
Not used.
Parameters
mod_return Number of transfers of data 1
1
H)
x90 set in the
probe file
x_atn
xatn set in the
probe file
obs_sel_180 180 pulse width of the selection excitation pulse
Two times
x90_soft set in
the probe file
obs_sel_180_atn
pulse
Xatn_soft set
in the probe file
obs_sel_shape Waveform of the selective excitation pulse REBURP
watergate_selection Excitation characteristics of WATERGATE pulses W5
wgh_x_pulse
probe file


wgh_null
to its edge
2500 Hz
mix_time Mixing time of WaterLOGSY 1000 ms
grad_1_amp Pulse output level of the first FG pulse (PFG1) 0.04 T/m
grad_2_amp Pulse output level of the second FG pulse (PFG2) 0.005 T/m
grad_3 Pulse width of the third FG pulse (PFG3) 1 ms
grad_3_amp Pulse output level of the third FG pulse (PFG3) 0.102 T/m
grad_4 Pulse width of the fourth FG pulse (PFG4) 1 ms
grad_4_amp Pulse output level of the fourth FG pulse (PFG4) 0.066 T/m
grad_shape
Waveform of the FG pulse. Select the waveform from GAUSS, SINE,
or SQUARE
SINE
grad_recover Recovery time after the FG pulse 0.1 ms
lock_hold Hold lock level when FG pulse running TRUE
Category
1D, noe, liquids, Water_Suppression
Process list file
proton.list
Non-binding compounds appear with negative signals, whereas binding compounds appear


5.3.5 waterlogsy_wf
Purpose
Outline
Waterlogsy pulse sequence that a water-flipback pulse is added.

[relaxation_
delay]
[x_domain]
FG Channel
[mix_time]
[mix_time]
[grad_1] [grad_3] [grad_4]
[obs_sel_180]
W5 W5
obs_sel_180_shape
phase_shape_1
obs_sel_180_atn

phase_wgh2
phase_acq
phase_shape2

Extended sequences
relaxation_filter Specify the relaxation filter from Off, T2 Filter, T1p Filter. Off
Parameters
mod_return Number of transfers of data 1
1
H)
x90 set in the
probe file
x_atn
xatn set in the
probe file
obs_sel_180 180 pulse width of the selection excitation pulse 20 ms
obs_sel_180_atn
pulse
40 dB
obs_sel_180_shape Waveform of the selective excitation pulse REBURP
obs_sel_180_offset Resonance position of the peak to be selectively irradiated x_offset
obs_sel_90 90 pulse width of the selection excitation pulse
x90_soft set in
the probe file
obs_sel_90_atn
pulse
xatn_soft set in
the probe file


obs_sel_90_shape Waveform of the selective excitation pulse GAUSS
obs_sel_90_offset Resonance position of the peak to be selectively irradiated x_offset
watergate_selection Excitation characteristics of WATERGATE pulses W5
wgh_x_pulse
probe file
wgh_null
to its edge
2500 Hz
mix_time Mixing time of WaterLOGSY 1000 ms
grad_1_amp Pulse output level of the first FG pulse (PFG1) 0.04 T/m
grad_2_amp Pulse output level of the second FG pulse (PFG2) 0.005 T/m
grad_3 Pulse width of the third FG pulse (PFG3) 1 ms
grad_3_amp Pulse output level of the third FG pulse (PFG3) 0.102 T/m
grad_4 Pulse width of the fourth FG pulse (PFG4) 1 ms
grad_4_amp Pulse output level of the fourth FG pulse (PFG4) 0.066 T/m
grad_shape
Waveform of the FG pulse. Select the waveform from GAUSS,
SINE, or SQUARE
SINE
grad_recover Recovery time after the FG pulse 0.1 ms
lock_hold Hold lock level when FG pulse running TRUE
relaxation_filter Specify the relaxation filter from Off, T2 Filter, T1p Filter. Off
delay_list
In case relaxation_filter = T2 Filter
Irradiation time of the CPMG pulse
1.0 s
tau_step
Pulse interval (2) of the CPMG pulse
200 ms
tau_interval_t2
Displays of the CPMG pulse sequence
(tau_step -
x_pulse2)/2
loop_number
Number of the 180 pulses determined by delay_list and
tau_step

t1pfilter_time
In case relaxation_filter = T1p Filter
Pulse width of the purge pulse
100 ms
t1pfilter_atn
In case relaxation_filter = T1p Filter
Attenuator value of the purge pulse. With every additional 6dB,
the necessary pulse width doubles.
xatn_spin set
in the probe file
Category
1D, noe, liquids, Water_Suppression
Process list file
proton.list
Non-binding compounds appear with negative signals, whereas binding compounds appear

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