NMR Analysis

This page is a listing of analysis methods and useful analysis tools

NMR Analysis
Analysis methods
Analysis tools

Methods of analysing NMR data

1D peak fitting tutorial with DMFit

Full tutorial coming soon.

Download: Peak areas from simulated peaks.



Independent Component Analysis

Independent Component Analysis (ICA) is a signal processing method which uses a statistically based algorithm to computationally separate multivariate signal(s) into subcomponents.

SIMPLISMA tutorial: SIMPLe-to-use Interactive Self-modeling Mixture Analysis

SIMPLISMA is an Independent Component Analysis (ICA) algorithm capable of deconvoluting a data set into independent components on the basis of standard deviations, under the assumption that more significant independent components will have larger standard deviations than less significant components. In ideal cases SIMPLISMA can be used to estimate the number of contributing components, the peak shape of these components, the relative areas of these components, and in some cases it can indicate positive or negative correlations between peaks. SIMPLISMA is written for matlab. A tutorial introducing this technique to SSNMR spectroscopists can be found here, and includes an adapted version of the SIMPLISMA code, a practice data set, and a step by step walk though.

Credit: Recommended academic citations when using SIMPLISMA are described within the tutorial. The tutorial was created by Ryan J. McCarty.

Download: Full tutorial, example spectra, and matlab code in a zip file


Tools to help in the analysis of NMR data

The following is a repository of some NMR analysis tools which some people may find helpful.

Pseudocontact shift calculator

This is a Microsoft excel spreadsheet which calculates the magnitude and sign of Pseudocontact shifts for atoms surrounding a single paramagnetic ion. It requires lattice coordinates in an XYZ format and an input of g-tensor, or crystal field splitting energy. Instructions for use and citations for the formula used are contained within. The spreadsheet can also format the output shifts into a DMfit compatible file.

Credit: No publication credit or acknowledgement is necessary if this file supported your research. The file was created by Ryan J. McCarty.

Download: McCarty pseudocontact calculator version 5


Peak list to DMFit formatter

This is a simple Microsoft excel spreadsheet which takes an input of peaks listed in (ppm, amplitude) and generates part of a DMFit fxml file. The formatted part of an fxml can be pasted into a real fxml to use DMFit to generate the sum of Gaussian shaped peaks. Instructions are included in the excel file.

Credit: No publication credit or acknowledgement is necessary if this file supported your research. The file was created by Ryan J. McCarty.

Download: Peak list to dmfit formatter version 1