apps.montecarlo

MassSpectra

class MassSpectra extends Error

This 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

  1. final def !=(arg0: Any): Boolean

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  2. final def ##(): Int

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  3. final def ==(arg0: Any): Boolean

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  4. final def asInstanceOf[T0]: T0

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  5. def clone(): AnyRef

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  6. final def eq(arg0: AnyRef): Boolean

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  7. def equals(arg0: Any): Boolean

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  8. def finalize(): Unit

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  9. def flaw(method: String, message: String): Unit

    Show the flaw by printing the error message.

    Show the flaw by printing the error message.

    method

    the method where the error occurred

    message

    the error message

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    Error
  10. final def getClass(): Class[_]

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  11. 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)

  12. def hashCode(): Int

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  13. final def isInstanceOf[T0]: Boolean

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  14. final def ne(arg0: AnyRef): Boolean

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  15. final def notify(): Unit

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  16. final def notifyAll(): Unit

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  17. 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

  18. final def synchronized[T0](arg0: ⇒ T0): T0

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  19. def toString(): String

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  20. final def wait(): Unit

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  21. final def wait(arg0: Long, arg1: Int): Unit

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  22. final def wait(arg0: Long): Unit

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