DGet 0.21

Calculates compound deuteration from ToF-MS data.

Usage

DGet is a command line tool for calculating molecule deuteration. To see a full list of CLI options, run the help:

$ dget --help

Basic Usage

To use DGet pass a molecular formula, mass spectra text file and optionally the adduct formed:

$ dget C12HD8N <path-to-ms-file.csv> --adduct "[M-H]-"

This will print the deuteration of the base molecule %Deuteration and the predicted deuteration of every possible deuteration state from D0 (no deuterium) to Dn (full deuterium):

Formula          : C12H[2H]8N
Adduct           : [M-H]-
M/Z              : 175.1237
Adduct M/Z       : 174.1164
%Deuteration     : 93.66 %

Deuteration Ratio Spectra
D0               :  0.15 %
D1               :  0.18 %
D2               :  0.20 %
D3               :  0.26 %
D4               :  0.39 %
D5               :  1.41 %
D6               :  6.05 %
D7               : 27.79 %
D8               : 63.56 %

Plotting

To visualise the deuteration and mass spectrum pass --plot:

$ dget C12HD8N <path-to-ms-file.csv> --adduct "[M-H]-" --plot

This will show the de-convolved deuteration spectra in red and the predicted adduct spectra in blue. These spectra are scaled to fit the mass data so absolute heights will not be indicative of good fit.

Plotting depends on matplotlib.

Web App

A web application of DGet is available at https://dget.app.

Details on its usage can be found on the Help page.

Installation

DGet is available on PyPI and can be installed via pip:

$ pip install dget

To install DGet from source first clone the repository:

$ git clone https://github.com/djdt/dget

Then install using pip:

$ cd dget
$ pip install .

Requirements

• numpy >= 1.22

• molmass

• matplotlib (optional, for plotting)

Documentation

Documentation is available at https://dget.readthedocs.io.