Guided Ideographic Spin System Model Optimization

Global links:


GISSMO Library

GISSMO Tutorial


Web Services:

Peak Search

Mixture Simulation

Mol to jpg conversion

External links:

NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

Peak Search

Select the peak type: Select the matching threshold (ppm): Select the frequency:

Enter a list of spectral peaks from an 1D-1H spectrum in PPM. Peaks must be separated by spaces, commas, or newlines. Specify only the peak value and not the atom type. The search prioritizes entries that match the largest number of peaks first and the closeness of the matches second. Therefore you will get the best results by searching for several characteristic peaks.

No matching peaks found.

Peak Search - API

Python script
#!/usr/bin/env python

import requests

""" prepare inputs: """
URL = ""

# Configure the parameters
resonances = [1.3, 2.02]
params = {'peak_type': 'standard',  # Options are 'standard' or 'GSD' for deconvoluted/GSD picking
          'threshold': .01,  # matching threshold (ppm)
          'frequency': 800,  # MHz
          'rs': " ".join([str(x) for x in resonances]),  # Specify resonances as space separated text string
          'json': True}

""" Perform the query: """

r = requests.get(URL, params=params)

""" parse outputs """

json_result = r.json()

for _ in json_result: