Comments (2)
In most of the cases, you will need to do this manually by looking at the peak position/shape. Once the peaks are picked, you can potentially automate this using the unit_conversion
object, but you will should plot and see whether the limits you chose are appropriate. For example, you can use something like:
# generate the universal dictionary (udic) depending on your data format
# generate unit conversion object
uc = {i: ng.fileiobase.uc_from_udic(udic, dim=i) for i in (0, 1)}
# select a 1 ppm box around a 2d peak at the position (x=50ppm, y=55ppm)
x, y = 50, 55
delta = 1
x0, x1 = uc[1].i(x - delta, "ppm"), uc[1].i(x + delta, "ppm")
y0, y1 = uc[0].i(y - delta, "ppm"), uc[0].i(y + delta, "ppm")
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In most of the cases, you will need to do this manually by looking at the peak position/shape. Once the peaks are picked, you can potentially automate this using the
unit_conversion
object, but you will should plot and see whether the limits you chose are appropriate. For example, you can use something like:# generate the universal dictionary (udic) depending on your data format # generate unit conversion object uc = {i: ng.fileiobase.uc_from_udic(udic, dim=i) for i in (0, 1)} # select a 1 ppm box around a 2d peak at the position (x=50ppm, y=55ppm) x, y = 50, 55 delta = 1 x0, x1 = uc[1].i(x - delta, "ppm"), uc[1].i(x + delta, "ppm") y0, y1 = uc[0].i(y - delta, "ppm"), uc[0].i(y + delta, "ppm")
Thank you very much for your answer, I think I have an idea.
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Related Issues (20)
- Problem number of points in 2D experiments HOT 6
- nmrglue import fails with scipy=1.8
- Installation fails with setuptools v61.2.0 HOT 2
- Import error - scipy version 1.8.0 HOT 1
- Problem with 1D plotting - maybe HOT 3
- Failed to load Bruker Data HOT 2
- Give up on Python 3.6 HOT 1
- Process_pipe_3d:There seems to be some issues with the processing script HOT 13
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- ng.analysis.peakpick.pick() generating deprecation warning due to np.float() HOT 3
- Suggestion: nmrglue/fileio/SPINit.py
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- How to Process and display multiple 1D Bruker data HOT 3
- Port tests away from nose HOT 2
- New release HOT 4
- Help plotting Bruker 2D spectra HOT 3
- Issue with ng.peakpick.pick for "thres" and "thres-fast" algorithms with Numpy ^v1.22 HOT 2
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