Packages

c

apps.montecarlo

MassSpectra

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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Instance Constructors

  1. 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

Value Members

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  10. 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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  15. final def notifyAll(): Unit
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  16. 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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