BioChemCalc
Visualize Fragment Similarities
This tool enables direct comparison of two MS/MS spectra by displaying them one above the other.
It's designed for researchers who need to assess fragment-level similarity between molecules,
such as structural isomers, metabolites, or analog compounds.
Why Visual Comparison?
While spectral matching scores are useful, visual alignment provides immediate clarity.
Shared peaks, neutral losses, or missing fragments can be spotted faster when spectra are aligned vertically.
This is particularly valuable in structure verification or pathway analysis.
Figure Export for Communication
The tool outputs your spectrum comparison as editable PowerPoint (.pptx) slides.
This makes it ideal for use in presentations, supplementary figures, or lab notebooks—especially where clarity and customization are required.
Input Format
Input both spectra using a simplified format:
m/z_intensity-m/z_intensity-...
Example:
84.080777_999-130.086305_606
Each value pair will be plotted accurately for comparison and export.
Future Features
- Automatic detection and annotation of neutral losses
- Isotope pattern inference based on precursor m/z
These features will help bridge the gap between raw data and structural insight.