class MassSpectra extends Error
The MassSpectra class calculates the masses and corresponding probabilities
for organic molecules, providing a Monte Carlo simulation of their mass spectra.
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- new MassSpectra(thres: Double = 1E-6, noise: Double = 1E-5)
- thres
the lowest detectable relative abundance (probability) level
- noise
the noise level of the mass spectrometer
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- def getElementMasses(e: String, n: Int): Set[(Double, Double)]
Get all the masses for n atoms of element e, so long as its relative abundance (probability) is above threshold 'thres'.
Get all the masses for n atoms of element e, so long as its relative abundance (probability) is above threshold 'thres'. Return a set '(mass, prob)' tuples.
- e
the given element (e.g., "O" for Oxygen)
- n
the number of such atoms in the molecule (e.g., 2 in 'CO2')
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- def simulate(comp: Set[(String, Int)]): Set[(Double, Double)]
Given an elemental composition, a set of (element, atom count) tuples, of an organic molecule, simulate its spectrum, a set of (mass, probability) tuples.
Given an elemental composition, a set of (element, atom count) tuples, of an organic molecule, simulate its spectrum, a set of (mass, probability) tuples.
- comp
the elemental composition of an organic molecule
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