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- RemovePoints(list)
- remove the points of the current 1D which index is given in list
- RemoveRows(list)
- remove the rows of the current 2D which index is given in list
- auto_damp_width()
- uses the tab buffer to determine the optimum dmin and dmax for ILT processing
- calibdosy(litdelta, bigdelta, recovery=0.0, seq_type='ste', nucleus='1H', maxgrad=50.0, maxtab=50.0, gradshape=1.0, unbalancing=0.0)
- returns the DOSY calibrating factor from the parameters
bigdelta float
"Big Delta" : diffusion delay in msec
litdelta float
"little Delta" : gradient duration in msec
seq_type enum "pgse","ste","bpp_ste","ste_2echoes","bpp_ste_2echoes","oneshot" / default ste
the type of DOSY sequence used
pgse : the standard hahn echoe sequence
ste : the standard stimulated echoe sequence
bpp_ste : ste with bipolar gradient pulses
ste_2echoes : ste compensated for convection
bpp_ste_2echoes : bpp_ste compensated for convection
oneshot : the oneshot sequence from Pelta, Morris, Stchedroff, Hammond, 2002, Magn.Reson.Chem. 40, p147
nucleus enum "1H","2H","13C","15N","17O","19F","31P" / default 1H
the observed nucleus
recovery float
Gradient recovery delay
maxgrad float
Maximum Amplificator Gradient Intensity, in G/cm / default 50.0
maxtab float
Maximum Tabulated Gradient Value in the tabulated file. / default 100.0
Bruker users with gradient list in % use 100 here
Bruker users with gradient list in G/cm (difflist) use maxgrad here
Varian users use 32768 here
gradshape float
integral factor depending on the gradient shape used / default 1.0
typical values are :
1.0 for rectangular gradients
0.6366 = 2/pi for sine bell gradients
0.4839496 for 4% truncated gaussian (Bruker gauss.100 file)
Bruker users using difflist use 1.0 here, as it is already included in difflist
- check_diverged()
- check if MaxEnt is ok (entropy and chi2 != NaN)
true if something diverged
- cont_maxent_ilt(me)
- Continue from a do_maxent_ilt run
- damp_to_ppm(dmin, dmax, reverse=0)
- compute pseudo ppm axis parameters
if reverse = 1, means axis was reversed with respect to standard MaxEnt processing (as in TopSpin/Dosym
- do_maxent_ilt(me)
- copy me to kernel and run maxent accordingly
- dosy2d(datafile, Dmin, Dmax, Dfactor, me, list_to_do)
- Realize the actual processing of a 2D DOSY
It implements the complete DOSY processing for 2D.
DOSY data are in-memory, diffusion dimension is in F1, NMR spectra in F2
datafile : name and path of the specified input F2 processed data file.
Dmin, Dmax, Dfactor determines the window border along the diffusion axis
me : is a maxent_state object, holding all the details for the processing parameters
list_to_do : list of the indexes of the column to process.
%author% Marc-Andre Delsuc
%version% 1.0
mar 2006 - first version, rewritte from dosy2d in Gifa
- dosybidon(datafile, Dmin, Dmax, Dfactor, me, list_to_do)
- ##################################################################################
- dosyfit(me)
- #---------------------------------------
- dosymaxent(mearg)
- Realise the 1D ILT transformation involved in DOSY processing.
uses the 1D buffer and the tab buffer as found in the kernel.
mearg is a MaxEnt object, which contains all the parameters
It try to optimise lambsp in order to get the fastest iteration possible
It stores temporary results in a file, and get back to it
if something went wrong.
see also : dosy2d INVTLAP INVTLAPCONT
%author% M-A.D. from Thierry Gostan
- dosymaxent_new(mearg)
- This version is a rewrite, it does not really work for the moment
Realise the 1D ILT transformation inv-olved in DOSY processing.
uses the 1D buffer and the tab buffer as found in the kernel.
mearg is a MaxEnt object, which contains all the parameters
It try to optimise lambsp in order to get the fastest iteration possible
It stores temporary results in a file, and get back to it
if something went wrong.
see also : dosy2d INVTLAP INVTLAPCONT
%author% M-A.D. from Thierry Gostan
- load_sq_tab(filename)
- load in TAB buffer a simple 1D series;
takes the square of the values, usefull for loading DOSY buffers
skip # and ; comments
destroy the content of the 1D buffer!
see also : load
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