Mass Spectrum Analysis Calculator

Analyze Mass Spectrometry Data

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Isotope Pattern Calculator

Calculate isotope patterns for molecular formulas

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Fragment Analysis Calculator

Analyze molecular fragments and mass losses

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Mass Accuracy Calculator

Calculate mass accuracy and error

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Understanding Mass Spectrometry

Basic Concepts

Key principles:

  • Mass-to-charge ratio
  • Isotope patterns
  • Molecular ions
  • Fragment ions

Fragmentation

Important aspects:

  • Bond cleavage
  • Rearrangements
  • Neutral losses
  • Fragment series

Mass Accuracy

Key concepts:

  • Resolution
  • Mass error
  • Calibration
  • Precision

Applications

Common uses:

  • Structure elucidation
  • Proteomics
  • Metabolomics
  • Quality control

Advanced Topics

Special cases:

  • High resolution MS
  • Tandem MS
  • Ion mobility
  • Quantification

Essential Mass Spectrometry Formulas

Mass-to-Charge

m/z = mass/charge

Mass Accuracy

Error (ppm) = (ΔM/M) × 10⁶

Resolution

R = M/ΔM