ChemSpectra

ChemSpectra analyzes and visualizes infrared (IR), mass spectrometry (MS), and one-dimensional proton (1H) and carbon (13C) nuclear magnetic resonance (NMR) spectroscopic data to support spectral interpretation and interoperable data management for synthetic (organic) chemistry research.

Key Features:

• File Format Compatibility: Reads JCAMP-DX (IR, MS, NMR), mzML (MS), RAW (MS), and FID (NMR) file formats to enable interoperable data exchange.
• Integration Capabilities: Implemented in JavaScript and integrated with the Chemotion electronic lab notebook (ELN) and repository.
• Peak Detection and Visualization: Provides zooming and automatic peak detection with configurable thresholds.
• NMR-Specific Tools: Supports definition of reference signals, signal integration, coupling-constant calculation, and multiplicity assignment for 1H and 13C NMR.
• File Management and Data Association: Stores original spectra, last edited versions, and generated PNG images, and associates spectra with samples in ELNs or repositories.
• Automated Signal Transfer: Automates transfer of detected or manually selected signals into ELN entries.

Scientific Applications:

• Synthetic (Organic) Chemistry Spectral Analysis: Enables interpretation and reporting of 1D IR, MS, 1H and 13C NMR spectra for synthetic chemistry workflows.
• FAIR-Aligned Data Management: Facilitates FAIR-compliant interoperability and repository submission via support for open formats (JCAMP-DX, mzML) and ELN integration.

Methodology:

Implemented in JavaScript; reads JCAMP-DX, mzML, RAW, and FID files; performs automatic peak detection with configurable thresholds; executes NMR-specific processing including reference definition, signal integration, coupling-constant calculation, and multiplicity assignment; stores original and edited spectra plus PNG exports; and automates transfer of selected signals to ELN systems.