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java.lang.Object peakml.chemistry.PeriodicTable.Derivative
public static class PeriodicTable.Derivative
http://mass-spec.stanford.edu/assets/SUMS_common_ESI_ions.pdf http://fiehnlab.ucdavis.edu/staff/kind/Metabolomics/MS-Adduct-Calculator/
Field Summary | |
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int |
adductdeduct
Indicates whether this is only an adduct ( PeriodicTable.ADDUCT ), deduct (PeriodicTable.DEDUCT ), or both (PeriodicTable.ADDUCT_DEDUCT ). |
int |
charge
The charge needed for the basepeak of the adduct. |
java.lang.String |
formula
The formula of the adduct. |
double |
mass
The additional mass of the adduct. |
int |
mer
The number of *-mer's needed for the basepeak. |
java.lang.String |
name
The name of the adduct. |
Constructor Summary | |
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PeriodicTable.Derivative(int adductdeduct,
int mer,
int charge,
java.lang.String name,
java.lang.String formula,
double mass)
Constructs a new adduct instance with the given information. |
Method Summary | |
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double |
from(double basepeakmass)
Calculates the mass of the peak of the given basepeak mass and the adduct. |
double[] |
fromDerivative(double derevativemass)
|
int |
getCharge()
Returns the charge needed for the basepeak of the adduct. |
double |
getMass()
Returns the mass difference of the adduct. |
double |
getMass(double basepeakmass,
int charge)
Calculates the mass of the peak of the given basepeak mass and the adduct. |
int |
getMer()
Returns the number of *-mer's needed for the basepeak. |
java.lang.String |
getName()
Returns the name of the adduct. |
Methods inherited from class java.lang.Object |
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equals, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait |
Field Detail |
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public final int adductdeduct
PeriodicTable.ADDUCT
), deduct (PeriodicTable.DEDUCT
), or both (PeriodicTable.ADDUCT_DEDUCT
).
public final int mer
public final int charge
public final double mass
public final java.lang.String name
public final java.lang.String formula
Constructor Detail |
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public PeriodicTable.Derivative(int adductdeduct, int mer, int charge, java.lang.String name, java.lang.String formula, double mass)
adductdeduct
- Indicates whether this is only an adduct (PeriodicTable.ADDUCT
), deduct (PeriodicTable.DEDUCT
), or both (PeriodicTable.ADDUCT_DEDUCT
).mer
- The number of *-mer's needed for the basepeak.charge
- The charge needed for the basepeak of the adduct.name
- The name of the adduct.formula
- The formula of the adduct.mass
- The additional mass of the adduct.Method Detail |
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public int getMer()
public int getCharge()
public java.lang.String getName()
public double getMass()
public double[] fromDerivative(double derevativemass)
public double from(double basepeakmass)
basepeakmass
- The mass of the basepeak.
public double getMass(double basepeakmass, int charge)
basepeakmass
- The mass of the basepeak.charge
- The charge of the basepeak.
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