Curatr: a web application for creating, curating and sharing a mass spectral library

Area of Science:

• Metabolomics
• Analytical Chemistry
• Bioinformatics

Background:

• High-quality mass spectral fragmentation libraries are crucial for accurate compound identification in metabolomics.
• Existing methods for generating these libraries can be time-consuming and labor-intensive.
• Standardization and accessibility of spectral data are key challenges in the field.

Purpose of the Study:

• To develop a user-friendly web application, Curatr, for the rapid generation of mass spectral fragmentation libraries.
• To enable the extraction and selection of high-quality spectra from liquid-chromatography mass spectrometry (LC-MS) datasets.
• To facilitate the storage and export of spectral data with associated metadata for broader use.

Main Methods:

• Development of a web application (Curatr) utilizing LC-MS datasets.
• Implementation of algorithms for extracting chromatographic profiles and fragmentation spectra for multiple adducts.
• Design of an intuitive interface for user-guided selection of high-quality spectra.
• Integration of searchable molecular information, standard provenance, and experimental metadata.
• Support for exporting data in standard formats for third-party software and repositories.

Main Results:

• Curatr successfully generates high-quality mass spectral fragmentation libraries.
• The application handles both single and multiplexed standard datasets.
• Users can easily select and store relevant spectral data with comprehensive metadata.
• Demonstrated generation of the EMBL Metabolomics Core Facility spectral library.
• Source code and example data are publicly available.

Conclusions:

• Curatr provides an efficient and accessible solution for creating mass spectral fragmentation libraries.
• The tool streamlines the process of data management and sharing in metabolomics.
• Facilitates standardization and improves the discoverability of spectral data for researchers.