mSpecs Editor

mSpecs Editor edits mass spectra and associated chemical metadata to calculate molecular formulas and masses, manage and curate spectral libraries, and link spectra to chemical structures and external identifiers for metabolite identification.

Key Features:

• Data Management and Editing: Edit mass spectra and associated information, including linking mass traces to chemical formulas, structures, and identification numbers that connect to external databases.
• Automatic Calculations: Compute molecular formulas and molecular masses automatically from spectral data.
• Extensibility via Scripting: Provide scripting functionality to automate library management tasks and customize processing workflows.
• Library Management and Curation: Create, edit, and maintain spectral libraries with support for automated operations.
• Compatibility with Public Formats: Include import and export filters for major public file formats and commercial instrument formats.

Scientific Applications:

• Metabolite Identification: Support identification of metabolites by comparing edited mass spectra and linked chemical metadata to compound records.
• Library Management: Enable construction, curation, and automated maintenance of spectral libraries for metabolomics research.
• Data Integration: Link mass spectral data to chemical structures and external identifiers to facilitate integration with other databases.

Methodology:

Edit mass spectra and associated metadata, perform automatic molecular formula and mass calculations, apply import/export filters for public file formats, and execute scripted automation for library management.