Struct RunMetadata 

#[non_exhaustive]
pub struct RunMetadata {

    pub source_file_name: String,
    pub source_file_format: CvTerm,
    pub native_id_format: CvTerm,
    pub instrument: CvTerm,
    pub instrument_serial_number: Option<String>,
    pub software_name: String,
    pub software_version: String,
    pub acquisition_software_name: Option<String>,
    pub acquisition_software_version: Option<String>,
    pub start_timestamp: Option<String>,
    pub mobility_array_kind: Option<MobilityArrayKind>,
    pub analyzers: Vec<Analyzer>,
    pub extra: BTreeMap<String, String>,
}

Run-level metadata.

Vendors construct this once per file with RunMetadata::new and the with_* setters. The mzML writer uses it to populate <fileDescription>, <sourceFileList>, <instrumentConfigurationList> and <softwareList>.

Fields (Non-exhaustive)

Non-exhaustive structs could have additional fields added in future. Therefore, non-exhaustive structs cannot be constructed in external crates using the traditional Struct { .. } syntax; cannot be matched against without a wildcard ..; and struct update syntax will not work.

source_file_name: String

The source file name to put in <sourceFile name="...">. Typically Path::file_name(); for directory-based formats (Bruker .d/, Waters .raw/), the directory name. The <run id> is derived from it (sanitized to a valid xs:ID).

source_file_format: CvTerm

PSI-MS CV term for the source file format, e.g. ("MS:1000563", "Thermo RAW format").

native_id_format: CvTerm

PSI-MS CV term for the native ID format used in native_id fields, e.g. ("MS:1000768", "Thermo nativeID format").

instrument: CvTerm

Instrument CV term. Vendors resolve this from their own model lookup.

instrument_serial_number: Option<String>

Serial number of the physical instrument, when the vendor’s metadata exposes one. Emitted as MS:1000529 (“instrument serial number”) on the default instrumentConfiguration.

software_name: String

Software identifier (e.g. "opentfraw"). The <software id> is derived from it (sanitized to a valid xs:ID); the unmodified name is the value of the software’s MS:1000799 cvParam.

software_version: String

Version of software_name.

acquisition_software_name: Option<String>

Name of the original vendor acquisition software that recorded this run (e.g. "Xcalibur", "MassHunter", "Analyst", "LabSolutions"), when the vendor’s own instrument-method metadata exposes one. This is distinct from software_name/software_version above, which identify the vendor-reader crate producing this mzML, not the instrument-control software that acquired the data. None when the vendor parser does not decode this information. Emitted as a second <software> entry in <softwareList> when present.

acquisition_software_version: Option<String>

Version string for acquisition_software_name, when known. Ignored if acquisition_software_name is None.

start_timestamp: Option<String>

Instrument acquisition start time (RFC 3339), when available.

mobility_array_kind: Option<MobilityArrayKind>

Interpretation of any per-peak ion mobility array carried by the spectra in this run. None is treated as the Bruker convention (MobilityArrayKind::InverseReducedVsPerCm2).

analyzers: Vec<Analyzer>

Physical mass-analyzer components this instrument has, in a stable order. Static instrument configuration, not derived from scan data - vendors already resolve instrument from a model lookup, so this is the same kind of fixed lookup.

Each entry gets its own <instrumentConfiguration> (in addition to the default IC1 built from instrument), and any spectrum whose SpectrumRecord::analyzer matches one of these gets an instrumentConfigurationRef pointing at it, so hybrid instruments (e.g. quad/ion-trap MS2 vs Orbitrap MS1 on a Fusion) preserve per-scan analyzer identity. When empty, every spectrum references the single default IC1.

extra: BTreeMap<String, String>

Namespaced reader-specific values. Keys use <reader>.<field>.

Implementations

impl RunMetadata

pub fn new( source_file_name: impl Into<String>, source_file_format: CvTerm, native_id_format: CvTerm, instrument: CvTerm, software_name: impl Into<String>, software_version: impl Into<String>, ) -> Self

Metadata with the required fields set and every optional field None or empty.

pub fn with_extra( self, key: impl Into<String>, value: impl Into<String>, ) -> Self

Insert one extra entry. Keys use <reader>.<field>.

impl RunMetadata

pub fn with_source_file_name(self, value: impl Into<String>) -> Self

Set source_file_name.

pub fn with_source_file_format(self, value: CvTerm) -> Self

Set source_file_format.

pub fn with_native_id_format(self, value: CvTerm) -> Self

Set native_id_format.

pub fn with_instrument(self, value: CvTerm) -> Self

Set instrument.

pub fn with_instrument_serial_number( self, value: impl Into<Option<String>>, ) -> Self

Set instrument_serial_number. Accepts a value or an Option.

pub fn with_software_name(self, value: impl Into<String>) -> Self

Set software_name.

pub fn with_software_version(self, value: impl Into<String>) -> Self

Set software_version.

pub fn with_acquisition_software_name( self, value: impl Into<Option<String>>, ) -> Self

Set acquisition_software_name. Accepts a value or an Option.

pub fn with_acquisition_software_version( self, value: impl Into<Option<String>>, ) -> Self

Set acquisition_software_version. Accepts a value or an Option.

pub fn with_start_timestamp(self, value: impl Into<Option<String>>) -> Self

Set start_timestamp. Accepts a value or an Option.

pub fn with_mobility_array_kind( self, value: impl Into<Option<MobilityArrayKind>>, ) -> Self

Set mobility_array_kind. Accepts a value or an Option.

pub fn with_analyzers(self, value: Vec<Analyzer>) -> Self

Set analyzers.

pub fn with_extra_map(self, value: BTreeMap<String, String>) -> Self

Set extra.

Trait Implementations

impl Clone for RunMetadata

fn clone(&self) -> Self

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for RunMetadata

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

Formats the value using the given formatter.

impl<'de> Deserialize<'de> for RunMetadata

fn deserialize<__D>(__deserializer: __D) -> Result<Self, __D::Error>

where __D: Deserializer<'de>,

Deserialize this value from the given Serde deserializer.

impl PartialEq for RunMetadata

fn eq(&self, other: &Self) -> bool

Equality operator ==.

fn ne(&self, other: &Rhs) -> bool

Inequality operator !=.

impl Serialize for RunMetadata

fn serialize<__S>(&self, __serializer: __S) -> Result<__S::Ok, __S::Error>

where __S: Serializer,

Serialize this value into the given Serde serializer.

impl StructuralPartialEq for RunMetadata