feat: report non-absoluted precursor mass error (#132)

lazear · Jul 25, 2024 · 9ed046d · 9ed046d
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diff --git a/CHANGELOG.md b/CHANGELOG.md
@@ -7,7 +7,8 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0
 ## [v0.15.0-alpha] (unreleased)
 ### Added
 - Initial support for searching diaPASEF data
-### Changed
+### Breaking Changes
+- `precursor_ppm` field reports the non-absoluted average mass error, rather than the absoluted average mass error.
 - Don't deisotope reporter ion regions if MS2-based TMT/iTRAQ is used
 - Removed `fragment_min_mz` and `fragment_max_mz` parameters. These were decreasing the accuracy of preliminary scoring estimation when attempting to annotate multiply-charged, high-m/z ions.
 

diff --git a/crates/sage-cli/Cargo.toml b/crates/sage-cli/Cargo.toml
@@ -1,6 +1,6 @@
 [package]
 name = "sage-cli"
-version = "0.14.7"
+version = "0.15.0-alpha"
 authors = ["Michael Lazear <michaellazear92@gmail.com"]
 edition = "2021"
 rust-version = "1.62"

diff --git a/crates/sage/src/scoring.rs b/crates/sage/src/scoring.rs
@@ -439,7 +439,7 @@ impl<'db> Scorer<'db> {
             }
 
             let isotope_error = score.isotope_error as f32 * NEUTRON;
-            let delta_mass = (precursor_mass - peptide.monoisotopic - isotope_error).abs() * 2E6
+            let delta_mass = (precursor_mass - peptide.monoisotopic - isotope_error) * 2E6
                 / (precursor_mass - isotope_error + peptide.monoisotopic);
 
             // let (num_proteins, proteins) = self.db.assign_proteins(peptide);