Extracting frequencies and S/N from all opened spectra

[Lee, Woonghee]

Hello-

 

Upon a request from one of users, I am giving a simple example python code that you can simply click “Load Modules…” button and select from Python shell “py” window. Basically, it generates .csv files in the same directory of the save files with assignment, frequencies, data height and signal-to-noise. You can easily customize as per your needs.

 

Woonghee

 

CODE:

 

import os

import sparky

s = sparky.session_list[0]

proj = s.project

spec_list = proj.spectrum_list()

for spec in spec_list:

  peak_list = spec.peak_list()

  csv_path = spec.save_path + '.csv'

  data = 'Assignment,'

  for i in range(spec.dimension):

    temp = 'w' + str(i+1) + ','

    data += temp

  data += 'Data Height,Signal-to-noise\n'

  for peak in peak_list:

    data += peak.assignment

    data += ','

    # Uncomment if ppm value is wanted. Header should be in line, too.

    #for i in range(spec.dimension):

    #  data += str(peak.frequency[i])

    #  data += ','

    for i in range(spec.dimension):

      data += str(peak.frequency[i] * spec.hz_per_ppm[i])

      data += ','

    data += str(peak.data_height)

    data += ','

    data += str(peak.data_height / spec.noise)

    data += '\n'

  f = open(csv_path, 'w')

  f.write(data)

  f.close()

 

   

 

 

--

Woonghee Lee, I.E.I.P., M.S., Ph.D.

 

Assistant Professor

Department of Chemistry

University of Colorado Denver

1151 Arapahoe St. (Science Bldg.) Rm 4128A

Denver, CO 80217-3364, USA

woongh...@ucdenver.edu

https://sites.google.com/view/wlee-group 

https://clas.ucdenver.edu/chemistry/woonghee-lee

 

Shipping/Mailing Address:

Woonghee Lee

1201 5^th St. UCD CHEM-194

P.O. Box 173364 (USPS)

Denver, CO 80204, USA