Auto MS mass checker
MScheck is a python package that hunts for a target compound mass + given ion mass (eg. H+, Na+). MScheck was created to assist with the automated mass spectrum analysis of target compounds synthesised using a high throughput approach.
The AnalyseSpectum class - see analyse.py - use Scipy's signal peak finding algorithms (find_peaks and peak_widths) to find peaks and calculate the full width at half maximum height (FWHM) of the peaks found. Mass spectrum data points are analysed in the area of the peak above the FWHM height by searching for the sum of the parent mass of the target molecule and ion. Different ions can be included in the search - see the example below.
MScheck relies on rdkit for generating molecule SVG images and for calculating molecular weights
Installing rdkit using conda works best followed by a pip install of MScheck
Create a conda environment with rdkit
conda create -c conda-forge -n MScheck rdkit
Activate the MScheck conda environment created
conda activate MScheck
Pip install MScheck
pip install mscheck
MScheck has been tested on using Agilent LCMS files (.D) as the starting file format. One challenge is to convert vendor file formats into a format with the binary decoded.
- Convert .D Agilent folder to a .d MassHunter format using Agilent's ChemStation to MassHunter Translator (B.04.00)
- Convert .d format into .mzML format using ProteoWizard's MSConvert tool
- Finally - we have an file format that we can use!
- In your favourite IDE or Jupyter notebook - as basic example of using MSCheck is provided below:
from mscheck.analyse import AnalyseSpectrum # Create MS scptrum object and find peaks test = AnalyseSpectrum("<path to .mzML file>", mode="Positive") # Analyse test spectrum test.analyse(compoundsmiles=target_compound, ionstoadd=["[H]", "[Na]", "[K]", "[NH4+]"], tolerance=1)test.analyse # Create a .svg report - if you do not give a compound_name # the ending leaf of the file name will be used test.create_report(compound_name="Test")
The .svg report will be in a folder called Reports
Example of report output:
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