--Hi,I'm stuggeling with fitting of 1D spectra using the fit_spectrum function.Below is the code which gives the error and an overview of my parameters.# Read in some dataimport nmrglue as ng
import numpy as npdic, data = ng.bruker.read_pdata('./Data Files/P31_1D/10/pdata/1')
SF=dic['procs']['SF']
SW_p=dic['procs']['SW_p']
SI=dic['procs']['SI']
OFFSET=dic['procs']['OFFSET']
AX=np.linspace(OFFSET,OFFSET-SW_p/SF,SI)# Peak pick and deconvolutepeaktab = ng.analysis.peakpick.pick(data,np.max(data)*0.02)
# Prepare the inputs for deconvolution
lsh= list(["g" for x in range(np.size(peaktab['X_AXIS']))])
params=[]
for idx,peak in enumerate(peaktab['X_AXIS']):
params.append((peak,500))
amps=list(data[[int(x) for x in peaktab['X_AXIS']]])
bounds=[(0,1000) for x in range(np.size(peaktab['X_AXIS']))]
ampbounds =[(0,amps) for x in range(np.size(peaktab['X_AXIS']))]
centers = list(peaktab['X_AXIS'])
rIDs = list(tuple(peaktab['cID']))
box_width = tuple([(2000) for x in range(np.size(peaktab['X_AXIS']))])
a1, a2, a3, a4, a5 = ng.analysis.linesh.fit_spectrum(data,lsh,params,amps,bounds,ampbounds,centers,rIDs,box_width,0)This code gives the following errorC:\Anaconda\lib\site-packages\nmrglue\analysis\linesh.py in fit_spectrum(spectrum, lineshapes, params, amps, bounds, ampbounds, centers, rIDs, box_width, error_flag, ve rb, **kw) 243 244 for i in range(len(shape)): --> 245 bmin[:, i][np.where(bmin[:, i] < 0)] = 0 246 for i, v in enumerate(shape): 247 bmax[:, i][np.where(bmax[:, i] > v)] = v IndexError: too many indices for array
Here is an overview of my variablesVariable Type Data/Info --------------------------------- AX ndarray 131072L: 131072 elems, type `float64`, 1048576 bytes (1 Mb) OFFSET float 24.89154 SF float 242.937117583 SI int 131072 SW_p float 12175.3246753 ampbounds list n=11 amps list n=11 bounds list n=11 box_width tuple n=11 centers list n=11 data ndarray 131072L: 131072 elems, type `int32`, 524288 bytes (512 kb) dic dict n=1 idx int 10 lsh list n=11 ng module <module 'nmrglue' from 'C<...>es\nmrglue\__init__.pyc'> np module <module 'numpy' from 'C:\<...>ages\numpy\__init__.pyc'> params list n=11 peak float64 69279.0 peaktab recarray [(58584.0, 1, 34.0, 22646<...>021814548, -816324222.0)] rIDs list n=11 x int 10
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