TITLE: hsqc-tocsy_metab.nan
AUTHORS: NAN KB, John Glushka, Mario Uchimiya, Saraa Al Jawad, Christopher Esselman, Leandro I Ponce, Laura Morris, Arthur Edison

[DESCRIPTION]
This is a protocol for running the Bruker pulse program "hsqcdietgpsisp.2".

[BEFORE_START]
This protocol assumes:
Your sample is loaded, locked, tuned for both proton and carbon channels, and shimmed in the magnet
The calibrated 90° pulse value for proton (i.e., P1) for the sample has been collected

[GUIDELINES]
This protocol intends to provide concise instructions to carry out the experiment. For more comprehensive information, see Bruker's documentation "Basic NMR Experiments" by clicking ? →  Manuals (docs) on the menu bar on TopSpin. See also "Pulse Program Catalogue. 1D/2D" for the details about the pulse program used in this protocol.

[STEPS]
SECTION: Create a new dataset
1. 
SECTION: Create a new dataset
1.1. On the menu bar on TopSpin, click on
Start → Create Dataset
 
 

SECTION: Create noesypr1d experiment file
0.23. When Lock, Tune, Shim are complete proceed to the specific protocol for your desired pulseprogram(s).
SECTION: Acquire a spectrum
3. 
SECTION: Acquire a spectrum
3.2. Click on
Acquire → Gain
in the menu bar to automatically set the receiver gain.
 
 

SECTION: Acquire a spectrum
2. Go to the "USE DEFAULT" tab below to proceed with the default optimized parameters.
SECTION: Acquire a spectrum
3.1. Load the calibrated P1 using the following command in the command line.

 
(e.g., getprosol 1H 10.01 -7.45)

 

SECTION: Acquire a spectrum
3.4. After the run, click on
Process → Proc. Spectrum
in the menu bar to execute an automated processing macro.
 

SECTION: Acquire a spectrum
3.5. If you want to modify parameters to improve your spectrum,   and move to the step case "MODIFY PAR".

SECTION: Acquire a spectrum
3. 
SECTION: Acquire a spectrum
3.3. Change parameters as needed.

Typically, the main parameter to adjust is NS:
 

SECTION: Acquire a spectrum
3.4. Other potential parameters to adjust: 
 

 

SECTION: Acquire a spectrum
3.5. Other potential parameter for the NUS parameter sets:
 

SECTION: Create a new dataset
1.5. Click
OK
SECTION: Create a new dataset
1.4. A new window opens. On the right top bar, select
Source = /opt/NAN_METAB/par
 In the list, select the one you want to use:

For serum and plasma samples:
HSQC-TOCSY_br600_serum.par: Parameter set using an acquisition mode "traditional planes"
HSQC-TOCSY_NUS_br600_serum.par: Parameter set using an acquisition mode "non-uniform sampling (NUS)". Higher resolution on the indirect dimension

For urine samples:
HSQC-TOCSY_br600_urine.par: Parameter set using an acquisition mode "traditional planes"
HSQC-TOCSY_NUS_br600_urine.par: Parameter set using an acquisition mode "non-uniform sampling (NUS)". Higher resolution on the indirect dimension

 

Click
OK
SECTION: Create a new dataset
1.3. Select
Read parameterset

Click the button
Select
SECTION: Create a new dataset
1.2. Enter
NAME: Name of a set of datasets (e.g., human_serum_study1). Use a single string
EXPNO: Dataset number. Use a positive integer

Select
Directory: Your directory 
 

SECTION: Acquire a spectrum
3.3. Click
Go
in the menu bar to acquire a spectrum.

 

SECTION: Acquire a spectrum
3.1. Select the AcquPars tab to show a parameter set.
 
 


SECTION: Acquire a spectrum
3.2. Click the icon
_∏_
to see a complete parameter set.

 

SECTION: Acquire a spectrum
3.6. Acquire a spectrum. If more optimization is needed, .