MASSIVEChem 4.1

MASSIVEChem is a pip-installable package for analytical chemistry. It simulates molecule mass spectra and graphically displays them. It includes tools like a functional group finder and unsaturation calculator to aid chemical analysis.

- MASSIVEChem -

• Python package for applied analytical chemistry focused primarily on mass speectrometry

Project within practical programming in chemistry course -- EPFL CH-200

Package description

MASSIVEChem, which stands for "Mass Analytical Spectrometry System for Investigation and Visual Extrapolation in Chemistry", is a pip-installable python package developped at EPFL in 2024 focused on, as its name would suggest, analytical chemistry. The aim of this package is to provide the user with functions in order to simulate the mass spectrum of a molecule and to display this spectrum on a graph. The package also provides other features that can facilitate the chemical analysis of a molecule such as a functional group finder and an unsaturation calculator.

Developpers:

• Thomas Viking Christiansson, student in chemical engineering at EPFL
• Igor Gonteri, student in chemistry at EPFL
• Arthur Humery, student in chemical engineering at EPFL

What is mass spectrometry ?

• Mass spectrometry is an analytical technique used to identify and quantify chemical compounds in a sample by measuring the mass and sometimes the charge of molecules. It involves separating pre-charged ions according to their mass-to-charge ratio (m/z), then detecting and analysing them. This method is widely used in chemistry, biochemistry, pharmacology and other fields to characterise substances and understand their composition.

Now, let us go through the steps required to use this package!

Installation

MASSIVEChem can be installed using pip as

pip install MASSIVEChem

Alternatively, the package can be directly installed from the GitHub repository via pip using the following command in the terminal

pip install git+https://github.com/ThomasCsson/MASSIVEChem

The package can also be installed from source by running the following commands

First, clone the repository from github and go in the folder.

git clone https://github.com/ThomasCsson/MASSIVEChem.git
cd MASSIVEChem

Then, install the package using :

pip install -e .

Requirments

The package runs on python 3.10 but supports python 3.8 through 3.10 The package requires several other packages to function correctly.

matplotlib
bokeh
rdkit
pandas
panel 
xyz2graph

If all goes well during installation, the preceding packages should all install automatically. But this can be checked by veryfying that they have all been installed in the desired environment. To do this, simply write the following command in the terminal:

pip show "name of the package"

If not, install them using the following commands. (Bear in mind that the package will not run without its dependencies.

pip install matplotlib
pip install bokeh
pip install rdkit
pip install pandas
pip install panel

Additionally, the package 'xyz2graph' is required to run the 3D imaging functionallity in the function XXX. This package is not pip-installable, so to intall it yourslef, the following command needs to be run.

python -m pip install git+https://github.com/zotko/xyz2graph.git

Usage

The principal function of this package takes the SMILEs of a molecule as an input and displays the mass spectrometry of the molecule as well as the molecule itself and the functional groups it contains.

An example on how to make the function work is shown below for benzylpenicilin:

The ionization method is set to monodeprotonation and the resolution of the apparatus is 0.01 Th

import MASSIVEChem as ms
from ms.MASSIVEChem import spectrum
from bokeh.plotting import show

mol_smi = 'CC1(C(N2C(S1)C(C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O)C'
apparatus_resolution = 0.01

show(spectrum(mol_smi, True, apparatus_resolution))

The output of this command will be:

Getting started

To begin to use the package the following jupyter notebook will give you information about all the package's functions:

'''link to jupter notebook'''