Struct SpectrumRecord 

pub struct SpectrumRecord {

    pub index: usize,
    pub scan_number: u32,
    pub native_id: String,
    pub ms_level: u32,
    pub polarity: Option<Polarity>,
    pub scan_mode: Option<ScanMode>,
    pub analyzer: Option<Analyzer>,
    pub filter: Option<String>,
    pub retention_time_sec: f64,
    pub total_ion_current: Option<f64>,
    pub base_peak_mz: Option<f64>,
    pub base_peak_intensity: Option<f64>,
    pub low_mz: Option<f64>,
    pub high_mz: Option<f64>,
    pub ion_injection_time_ms: Option<f64>,
    pub inv_mobility: Option<f64>,
    pub precursor: Option<PrecursorInfo>,
    pub mz: Vec<f64>,
    pub intensity: Vec<f32>,
    pub inv_mobility_per_peak: Option<Vec<f32>>,
}

One fully-decoded spectrum.

Retention time is stored in seconds (the mzML preferred unit). Vendors that natively store minutes (e.g. Thermo) convert at the boundary.

mz is f64 and intensity is f32 because that is what the PSI-MS CV 64-bit float / 32-bit float defaults are and what every downstream search engine expects. Vendors that decode lower-precision arrays should widen to these types.

Fields

index: usize

Zero-based position in the source file (used as mzML index=).

scan_number: u32

One-based, source-stable scan number. For Bruker bundles this is a running counter assigned by the iterator (since PASEF frames produce many spectra per frame).

native_id: String

Verbatim mzML native ID for this spectrum. Vendors populate this with the appropriate controllerType=..., frame=... scan=..., or function=... process=... scan=... literal.

ms_level: u32

polarity: Option<Polarity>

scan_mode: Option<ScanMode>

analyzer: Option<Analyzer>

filter: Option<String>

Thermo-style scan filter (or vendor-equivalent). Optional; populated by parsers that have a meaningful filter string.

retention_time_sec: f64

Retention time in seconds.

total_ion_current: Option<f64>

Total ion current. If None, the mzML writer computes it from intensity.

base_peak_mz: Option<f64>

Base-peak m/z. If None, the mzML writer computes it from mz / intensity.

base_peak_intensity: Option<f64>

Base-peak intensity. If None, the mzML writer computes it from intensity.

low_mz: Option<f64>

Lowest observed m/z. If None, the writer uses mz.first().

high_mz: Option<f64>

Highest observed m/z. If None, the writer uses mz.last().

ion_injection_time_ms: Option<f64>

inv_mobility: Option<f64>

Mean inverse reduced ion mobility (1/K0) for the spectrum, when applicable (Bruker timsTOF, Waters TWIMS).

precursor: Option<PrecursorInfo>

mz: Vec<f64>

intensity: Vec<f32>

inv_mobility_per_peak: Option<Vec<f32>>

Per-peak inverse reduced ion mobility, parallel to mz / intensity, when an IMS-resolved parser opts to preserve it. Length must equal mz.len() when present.

Implementations

impl SpectrumRecord

pub fn effective_tic(&self) -> f64

Total ion current, computed from intensity when not pre-populated.

pub fn effective_base_peak(&self) -> Option<(f64, f64)>

Base-peak (mz, intensity), computed from the arrays when not pre-populated. Returns None when the spectrum has no peaks.

pub fn effective_mz_range(&self) -> Option<(f64, f64)>

(low_mz, high_mz), falling back to the first/last entries in mz when not pre-populated. Returns None for empty spectra.

Trait Implementations

impl Clone for SpectrumRecord

fn clone(&self) -> SpectrumRecord

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for SpectrumRecord

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

Formats the value using the given formatter.