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update mzdata to 0.48.3 #4

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Merged
RalfG merged 2 commits into from
Mar 31, 2025
Merged

update mzdata to 0.48.3 #4

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11bdb48
update mzdata 0.48.3
mobiusklein Mar 15, 2025
d2c5013
Update src/parse_mzdata.rs
RalfG Mar 31, 2025
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2 changes: 1 addition & 1 deletion Cargo.toml
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Original file line number Diff line number Diff line change
Expand Up @@ -14,5 +14,5 @@ thermo = ["mzdata/thermo"]

[dependencies]
pyo3 = { version = "0.23.3", features = ["anyhow"] }
mzdata = "0.39.0"
mzdata = "0.48.3"
timsrust = "0.4.1"
31 changes: 16 additions & 15 deletions src/parse_mzdata.rs
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Expand Up @@ -77,7 +77,7 @@ fn get_charge_from_spectrum(spectrum: &mzdata::spectrum::MultiLayerSpectrum) ->
.precursor
.as_ref()
.and_then(|p| p.ions.first())
.and_then(|i| i.charge.map(|c| c as usize))
.and_then(|i| i.charge.map(|c| c.unsigned_abs() as usize))
.or_else(|| {
spectrum
.description
Expand All @@ -98,6 +98,9 @@ fn get_charge_from_spectrum(spectrum: &mzdata::spectrum::MultiLayerSpectrum) ->
fn get_im_from_spectrum_description(
spectrum: &mzdata::spectrum::MultiLayerSpectrum,
) -> Option<f64> {
if let Some(im) = spectrum.ion_mobility() {
return Some(im)
}
spectrum
.description
.params
Expand All @@ -112,21 +115,19 @@ fn get_im_from_spectrum_description(

/// Try to get ion mobility from the selected ion parameters.
fn get_im_from_selected_ion(spectrum: &mzdata::spectrum::MultiLayerSpectrum) -> Option<f64> {
spectrum
.description
.precursor
.as_ref()
.and_then(|p| p.ions.first())
.and_then(|i| i.params.as_ref())
.and_then(|p| {
p.iter()
.find(|p| {
(p.name == "ion_mobility")
|| (p.name == "inverse reduced ion mobility")
|| (p.name == "reverse ion mobility")
})
.and_then(|p| p.value.to_f64().ok())
if let Some(ion) = spectrum.precursor().and_then(|p| p.ions.first()) {
if let Some(im) = ion.ion_mobility() {
return Some(im)
}
ion.params().iter().find(|p| {
(p.name == "ion_mobility")
|| (p.name == "inverse reduced ion mobility")
|| (p.name == "reverse ion mobility")
})
.and_then(|p| p.value.to_f64().ok())
} else {
None
}
}

/// Try to get ion mobility from the first scan parameters.
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