Computational tools and algorithms for ion mobility spectrometry-mass spectrometry.

Area of Science:

• Analytical Chemistry
• Biochemistry
• Computational Biology

Background:

• Ion mobility spectrometry-mass spectrometry (IMS-MS) is a key technique for molecular characterization, offering separation of ions based on size, shape, and charge.
• IMS-MS excels at distinguishing molecules with identical masses but different structures, such as isomers and isobars.
• The expanding applications of IMS-MS in omics (proteomics, metabolomics, lipidomics) and structural biology necessitate advanced computational tools.

Purpose of the Study:

• To provide an overview of current free and open-source software designed for the analysis and interpretation of IMS-MS data.
• To summarize the algorithmic approaches and applications of these computational tools.
• To discuss existing limitations and future directions in IMS-MS data analysis software.

Main Methods:

• Literature review of recently developed free and open-source software for IMS-MS data analysis.
• Categorization of tools based on their primary functions and algorithmic strategies.
• Highlighting representative applications across diverse scientific domains.

Main Results:

• Identification and enumeration of several free and open-source software packages for IMS-MS data analysis.
• Description of the underlying algorithms and methodologies employed by these tools.
• Demonstration of the utility of these software solutions through various case studies.

Conclusions:

• There is a growing need for accessible computational tools to support the increasing use of IMS-MS.
• The reviewed software offers valuable resources for researchers, enhancing the interpretation of complex IMS-MS datasets.
• Further development is needed to address current limitations and improve the capabilities of IMS-MS data analysis software.