About
DGet is a command line tool and web application for calculating molecule deuteration, written in Python.
Deuteration is calculated from high-resolution mass spectrometer data by de-convolving the
expected spectra of the fully deuterated molecule.
The current version of DGet is 0.26.
The current version of the web application is 0.27.3.
To use the DGet web application, enter the formula of a deuterated compound and upload a mass spectra text file. Once you press Get Deuteration the fit will be plotted and results displayed. Points used in the deuteration % calculation are shown in red.
You can install DGet as a command line tool using pip, pip install dget.
If using DGet! for published results please cite Lockwood and Angeloski (2024).
Usage
- Formula - molecular formula of the fully deuterated sample, see molmass for more details.
- Adduct - molecular species, use 'Auto' to guess the adduct with the highest intensity from the mass spectra. You can also enter a custom adduct here.
- Upload MS data - DGet expects a delimited text file with at least two columns: mass-per-charge and signal/intensity values.
- MS data options - the following options control how data is read from the uploaded file. DGet will try to guess options on file upload.
- Delimiter - text delimiter used in the data file.
- Skip rows - number of rows in file before data.
- Mass/Signal column - column in file containing the mass/signal data.
- Re-align MS data - shifts data to better align with the formula's predicted mass. Please calibrate your instruments instead of using this.
- Subtract MS baseline - performs baseline subtraction, calculated as the 25th percentile of the target region.
- Calculation Cutoff - the lowest deuterium state to consider in the calculation. This can be passed a number to indicate a m/z, a D prefixed integer for a dueterium state (e.g. D7) or 'Auto' to be determined automatically using the first 2 states below 1 % probability.