MoSeS: Molecular Separation Software

MoSeS is a comprehensive solution for automating High-Performance Liquid Chromatography-Mass Spectrometry (HPLC-MS) workflows. Covering instrument control, parameter optimization, and data analysis, this module streamlines the analytical process. It provides a user-friendly interface to enhance efficiency and reproducibility in HPLC-MS experiments.

Installation

git clone https://gitlab.com/aspuru-guzik-group/self-driving-lab/instruments/moses.git 
pip install -e .

After installtion, run the following to let MoSeS know where the SDKs of your instrument(s) are located, so it can interact with your instrument:

import moses

# ThermoFisher
moses.set_config(
    instrument="thermo",
    sdk_dir="path/to/thermo/sdk",
    tracefinder="path/to/thermo/tracefinder"
)

# Agilent
moses.set_config(
    instrument="agilent",
    sdk_dir="path/to/agilent/sdk",
    automation_core="path/to/agilent/automation_core",
    automation_instrument="path/to/agilent/automation_instrument",
)

Usage

MoSeS consists of five submodules:

Datatypes/Data Structures (moses.datatypes)

Provides specialized data structures built on NumPy for efficient analysis of HPLC-MS data. Tailored for organizing mass spectra, chromatographic profiles, and metadata, these structures offer a seamless integration into Python workflows, enabling streamlined processing and manipulation of complex HPLC-MS datasets.

Data Analyzer (moses.analyzer)

Provides comprehensive data analysis toolkit tailored for HPLC-MS datasets. Leveraging advanced algorithms and statistical methods, it provides functionalities for peak detection, spectra matching, and peak annotation, allowing the analysis of complex chromatographic and mass spectrometric data effortlessly.

Graphy (moses.graphy)

Specialized extension built on top of matplotlib, tailored for HPLC-MS data visualization. It provides a convenient interface for researchers and analysts to generate informative and customizable plots

Instrument Control

Chromeleon (moses.chromeleon)

Python controller for Thermo Fisher HPLC-MS instrument. Provides a user-friendly interface to automate instrument operation, data acquisition, and method development, making it an invaluable tool for researchers and scientists looking to streamline their experiments and data collection processes on Thermo Fisher HPLC-MS systems.

Agilent (moses.agilent)

Python controller for Agilent HPLC-MS instrument. Provides a user-friendly interface to automate instrument operation, data acquisition, and method development, making it an invaluable tool for researchers and scientists looking to streamline their experiments and data collection processes on Agilent HPLC-MS systems.

Acknowledgments

The following people are acknowledged for assisting in the development of MoSeS and its functionality in various ways:

• Mohammad Haddadnia
• Felix Strieth-Kalthoff
• Malcolm Sim
• Han Hao
• Kazuhiro Hotta
• Tony C. Wu
• Martin Seifrid
• Shi Xuan Leong
• Natalia Ivanova
• Chris Crebolder