From 9ed046dc087d400829de32e6b22e1626228c2ef5 Mon Sep 17 00:00:00 2001 From: Michael Lazear Date: Thu, 25 Jul 2024 14:09:44 -0700 Subject: [PATCH] feat: report non-absoluted precursor mass error (#132) --- CHANGELOG.md | 3 ++- crates/sage-cli/Cargo.toml | 2 +- crates/sage/src/scoring.rs | 2 +- 3 files changed, 4 insertions(+), 3 deletions(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index 7a84772..03822b5 100644 --- 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 index 1ee88d0..a89b532 100644 --- 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 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);