I am currently analyzing plant-derived exudate gums using High-Resolution Mass Spectrometry (HRMS). The facility where I obtain the spectra does not provide access to spectral libraries or automated compound identification. Instead, I receive only raw Excel files containing m/z values and corresponding intensities.
I can preprocess and visualize these spectra in OriginPro, but my challenge lies in:
- Assigning molecular formulas to the detected m/z peaks,
- Differentiating between possible adducts ([M+H]⁺, [M+Na]⁺, [M-H]⁻, etc.), and
- Linking observed peaks to monosaccharide or oligosaccharide building blocks of the gum.
In the absence of integrated database search support, what are the recommended workflows, open-source tools, or best practices to systematically interpret HRMS data in polysaccharide/gum research?
Assign molecular formulas by matching exact m/z values to monosaccharide or oligosaccharide masses, considering common adducts. Use oligosaccharide fingerprinting and open-source MS tools for systematic annotation and peak assignment based on known saccharide building blocks.
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