Question from someone who is starting

Feel free to talk about anything and everything in this board.
Post Reply
RicardoMBorges
Posts: 2
Joined: Wed Sep 07, 2022 3:51 pm

Question from someone who is starting

Post by RicardoMBorges »

Hello,
I'm trying to begin with Spinach and I intend to use it in a very simple way; also, I'm not a coder, but only a user.

My question revolves around the goal of creating a workflow to plot peaks (from chemical shifts) with certain listed coupling constants, but certain inputs that needs to be created as confusing. I mean, I don't know how to set it up.

Can someone help me with this? This part below is the tricky one right now...

Thanks
[
%% Basic set specification
bas.formalism='sphten-liouv';
bas.approximation='IK-2';
bas.space_level=1;
bas.connectivity='scalar_couplings';

%% Basic set specification
parameters.sweep = 2000;
parameters.npoints = 512;
parameters.rho0 ={} # How to set this?
parameters.coil = [] # How to set this?
parameters.decouple = {} # How to set this?
%parameters.homodec_oper
%parameters.homodec_pwr
%parameters.dead_time

%parameters.zerofill=2048;
%parameters.axis_units='ppm';

%% complete specifications to Spinach
spin_system = create(sys,inter);
spin_system = basis(spin_system,bas);]
kuprov
Posts: 111
Joined: Mon Mar 29, 2021 4:26 pm

Re: Question from someone who is starting

Post by kuprov »

RicardoMBorges
Posts: 2
Joined: Wed Sep 07, 2022 3:51 pm

Re: Question from someone who is starting

Post by RicardoMBorges »

Thanks Dr. Kuprov.

I'm reading those and trying on Matlab (through NMRBox). I'm actually trying something simpler than your simpler example (COSY45_rotenone). I'm trying to get a 1D of 2 spins to begin with, but the parameter.rho0 is missing and I don't know how to set it.

I'm guessing I need to use fid=acquire(spin_system,parameters,H,R,K); It says that the initial state must be specified (by parameters.rho0), but I'm not sure how. I guess I don't understand what the initial state stands for in here, but I will get by studying more.

Thanks
kuprov
Posts: 111
Joined: Mon Mar 29, 2021 4:26 pm

Re: Question from someone who is starting

Post by kuprov »

It does take some getting used to; you will need to pick up some theory - see the lecture section of the same web site (https://spindynamics.org).
Post Reply