Struct MzCalibrator

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pub struct MzCalibrator {
    pub timebase: f64,
    pub delay: f64,
    pub c0: f64,
    pub b: f64,
    pub c2: f64,
    pub c3: f64,
    pub c4: f64,
}

Expand description

m/z axis calibration (Bruker “model type 1” base curve + optional cubic).

Flight time from a TOF index: t = index * timebase + delay Calibration curve (time as fn of mass): t = C0 + b*s + c2*s^2 + c3*s^3 with s = sqrt(m + c4) and b = sqrt(1e12 / C1_tempcomp).

Coefficient meaning (columns of the MzCalibration table):

timebase = DigitizerTimebase — ns per digitizer sample.
delay = DigitizerDelay — fixed time offset (samples) before t0.
C0 — constant term of the time/mass curve (~ the t-intercept).
C1 — governs the dominant sqrt term; b = sqrt(1e12 / C1).
c2 — quadratic term C2*s^2 of the curve; used by BOTH models.
c3 — cubic term C3*s^3; ModelType 1 only (in ModelType 2 the C3 column is a duplicate of C0 and is dropped).
c4 — “reduced mass” shift m0 (x = m - m0); patent US7,851,746. Temperature compensation (T1/T2 = reference temps in MzCalibration, dC1/dC2 its sensitivities, T1f/T2f = per-frame Frames.T1/Frames.T2): tc = 1 + (dC1*(T1-T1f) + dC2*(T2-T2f)) / 1e6, applied as C1 *= tc.

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§timebase: f64§delay: f64§c0: f64§b: f64§c2: f64§c3: f64§c4: f64

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impl MzCalibrator

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pub fn new( model_type: i64, timebase: f64, delay: f64, t1_ref: f64, t2_ref: f64, dc1: f64, dc2: f64, c0: f64, c1: f64, c2: f64, c3: f64, c4: f64, t1_frame: f64, t2_frame: f64, ) -> Self

Build a calibrator from raw MzCalibration columns + per-frame temps.

model_type selects whether the C2/C3 curve terms are honoured (type 1) or zeroed (type 2, base curve only).

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pub fn tof_to_mz(&self, tof_index: u32) -> f64

TOF index -> m/z. Inverts t = C0 + b*s + c2*s^2 + c3*s^3 for s.

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pub fn mz_to_tof(&self, mz: f64) -> u32

m/z -> TOF index (forward direction, always closed form).

Trait Implementations§

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impl Clone for MzCalibrator

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fn clone(&self) -> MzCalibrator

Returns a duplicate of the value. Read more

1.0.0 (const: unstable) · Source§

fn clone_from(&mut self, source: &Self)

Performs copy-assignment from source. Read more

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impl Debug for MzCalibrator

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fn fmt(&self, f: &mut Formatter<'_>) -> Result

Formats the value using the given formatter. Read more

Auto Trait Implementations§

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impl UnwindSafe for MzCalibrator

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impl<T> Any for T
where T: 'static + ?Sized,

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fn type_id(&self) -> TypeId

Gets the TypeId of self. Read more

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impl<T> Borrow<T> for T
where T: ?Sized,

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fn borrow(&self) -> &T

Immutably borrows from an owned value. Read more

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impl<T> BorrowMut<T> for T
where T: ?Sized,

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fn borrow_mut(&mut self) -> &mut T

Mutably borrows from an owned value. Read more

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impl<T> CloneToUninit for T
where T: Clone,

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unsafe fn clone_to_uninit(&self, dest: *mut u8)

🔬This is a nightly-only experimental API. (clone_to_uninit)

Performs copy-assignment from self to dest. Read more

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impl<T> DynClone for T
where T: Clone,

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fn __clone_box(&self, _: Private) -> *mut ()

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impl<T> From<T> for T

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fn from(t: T) -> T

Returns the argument unchanged.

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impl<T, U> Into for T
where U: From<T>,

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fn into(self) -> U

Calls U::from(self).

That is, this conversion is whatever the implementation of From<T> for U chooses to do.

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impl<T> IntoEither for T

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fn into_either(self, into_left: bool) -> Either<Self, Self>

Converts self into a Left variant of Either<Self, Self> if into_left is true. Converts self into a Right variant of Either<Self, Self> otherwise. Read more

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