Relaxation module alpha results table

Analysis Version 3
1

Hi,

I have a ccpn project with two sets of T2 relaxation data (10 spectra each). Previously I have used the relaxation module (alpha) to create a result table for each set of T2, which I then sum together and plot with my own code. To do this I make a spectrum group for each T2 set, then create a collection based on the spectrum group where I follow peaks in place for each spectrum. Usually, the results table when sorted by collection PID outputs the X step (i.e. delay time) in the same order for each set of T2 so I can easily sum these, however, recently the two results tables align until a certain point. When I sort by collection PID (lowest peak @ to highest) what determines the order that the delays are in for each residue?

Thanks,
Paige.

2

Hi Paige,

To understand how best to help I think we need some more info.

When you say you are summing the two T2 experiments together, do you mean that you’re

  • combining two different relaxation delay series (with different delays in each) together to generate one series with more time points, or

  • do your two experiments have the same relaxation delays and you’re adding the peak intensities at each matching relaxation delay to give you better signal to noise?

In the second case, so long as the data are acquired the same way, it would probably make more sense to add the data sets together at the processing stage before loading them into the CCPN software. That way you only have one set of peaks to deal with and your error propagation will be taken care of properly without additional faff.

If it’s still the second case and you’re convinced that adding peak intensities/volumes together is what you have to do,

  • is your own code running as a macro inside the CCPN environment

  • or are you exporting the table ordered so that you can manipulate it with code running externally?

We can help you migrate your code to a macro if you like and make sure it deals with ordering the table(s) appropriately.

Best wishes,
Brian

3

Hi Paige,

if essentially what you want to do, is to sort your tables using two parameters (firstly by Collection Pid and secondly by series step), then you can do this with the following macro (make sure you substitute your_T2_DataTable_Pid and new_sorted_DataTable_name:

df = get('your_T2_DataTable_Pid')
newDT = dt.data.sort_values(['collectionPid', 'series_Step_X'],ascending=[True, True])
project.newDataTable(name='new_sorted_DataTable_name', data=newDT)

You can run this in the Python console (open with Space Space) (for more details on running macros see our Running Macros documentation).
The macro will create a new DataTable which is sorted by collectionPid and then series_Step_X. You can do this for both your two T2 DataTables and then hopefully export them as you wish.

At the moment you can’t do this kind of multiple sorting on the GUI - sorry.

But as Brian says: depending on what you are fundamentally trying to do, perhaps there may be a different better way to proceed.

Vicky