Experimental/screenshot viz

Cargo.toml

@@ -12,7 +12,7 @@ members = [
 ]
 
 [workspace.package]
-version = "0.25.0"
+version = "0.26.0"
 edition = "2024"
 authors = ["Sebastian Paez"]
 license = "Apache-2.0"

pyproject.toml

@@ -1,6 +1,6 @@
 [project]
 name = "timsseek-workspace"
-version = "0.25.0"
+version = "0.26.0"
 requires-python = ">=3.11,<3.13"
 dependencies = [
     "jupyter[python]>=1.1.1",
@@ -55,7 +55,7 @@ packages = [
 ]
 
 [tool.bumpver]
-current_version = "0.25.0"
+current_version = "0.26.0"
 version_pattern = "MAJOR.MINOR.PATCH[-PYTAGNUM]"
 tag_message = "v{new_version}"
 commit_message = "chore: bump version to {new_version}"

python/speclib_builder/pyproject.toml

@@ -4,7 +4,7 @@ build-backend = "hatchling.build"
 
 [project]
 name = "speclib_builder"
-version = "0.25.0"
+version = "0.26.0"
 requires-python = ">=3.11,<3.13"
 dependencies = [
   "rich",

python/timsseek_rescore/pyproject.toml

@@ -4,7 +4,7 @@ build-backend = "hatchling.build"
 
 [project]
 name = "timsseek_rescore"
-version = "0.25.0"
+version = "0.26.0"
 requires-python = ">=3.11,<3.13"
 dependencies = [
   "polars",

python/timsseek_rts_receiver/pyproject.toml

@@ -1,6 +1,6 @@
 [project]
 name = "timsseek_rts_receiver"
-version = "0.25.0"
+version = "0.26.0"
 requires-python = ">=3.11,<3.13"
 description = "Add your description here"
 dependencies = [

rust/timsquery/src/models/aggregators/spectrum_agg.rs

@@ -167,3 +167,4 @@ impl Add for MzMobilityStatsCollector {
         }
     }
 }
+

rust/timsquery/src/models/indexed_data.rs

@@ -65,6 +65,7 @@
 
 use crate::models::aggregators::{
     ChromatogramCollector,
+    MzMobilityStatsCollector,
     PointIntensityAggregator,
     SpectralCollector,
 };
@@ -453,3 +454,54 @@ impl<FH: KeyLike> QueriableData<ChromatogramCollector<FH, f32>> for IndexedPeaks
         }
     }
 }
+
+impl<FH: KeyLike> QueriableData<SpectralCollector<FH, MzMobilityStatsCollector>> for IndexedPeaksHandle {
+    fn add_query(
+        &self,
+        aggregator: &mut SpectralCollector<FH, MzMobilityStatsCollector>,
+        tolerance: &Tolerance,
+    ) {
+        match self {
+            IndexedPeaksHandle::Eager(eager) => eager.add_query(aggregator, tolerance),
+            IndexedPeaksHandle::Lazy(lazy) => {
+                let ranges = QueryRanges::from_elution_group(aggregator, tolerance, |rt| {
+                    lazy.rt_ms_to_cycle_index(rt)
+                });
+
+                let cycle_range_u32 = match ranges.ms1_cycle_range {
+                    Restricted(x) => Restricted(
+                        TupleRange::try_new(x.start().as_u32(), x.end().as_u32()).unwrap(),
+                    ),
+                    Unrestricted => Unrestricted,
+                };
+
+                aggregator
+                    .iter_mut_precursors()
+                    .for_each(|((_idx, mz), ion)| {
+                        let mz_range = tolerance.mz_range_f32(mz as f32);
+                        lazy.query_peaks_ms1(mz_range, cycle_range_u32, ranges.im_range)
+                            .for_each(|peak| {
+                                *ion += peak;
+                            });
+                    });
+
+                aggregator
+                    .iter_mut_fragments()
+                    .for_each(|((_idx, mz), ion)| {
+                        let mz_range = tolerance.mz_range_f32(*mz as f32);
+                        let results = lazy.query_peaks_ms2(
+                            ranges.quad_range,
+                            mz_range,
+                            cycle_range_u32,
+                            ranges.im_range,
+                        );
+                        for (_isolation_scheme, peaks) in results {
+                            for peak in peaks {
+                                *ion += peak;
+                            }
+                        }
+                    });
+            }
+        }
+    }
+}

rust/timsquery/src/models/tolerance.rs

@@ -406,4 +406,21 @@ impl Tolerance {
             ..self
         }
     }
+
+    /// Scale the mobility tolerance by `factor` (e.g. 2.0 to double the window).
+    pub fn with_wider_mobility(self, factor: f32) -> Self {
+        let wider = match self.mobility {
+            MobilityTolerance::Absolute((low, high)) => {
+                MobilityTolerance::Absolute((low * factor, high * factor))
+            }
+            MobilityTolerance::Pct((low, high)) => {
+                MobilityTolerance::Pct((low * factor, high * factor))
+            }
+            MobilityTolerance::Unrestricted => MobilityTolerance::Unrestricted,
+        };
+        Self {
+            mobility: wider,
+            ..self
+        }
+    }
 }

rust/timsquery/src/traits/key_like.rs

@@ -38,15 +38,11 @@ pub trait KeyLike: Clone + Eq + Serialize + Hash + Send + Sync + Debug + Default
 ///
 /// # Required Bounds
 ///
-/// - `Copy`: Values must be trivially copyable (typically numeric types)
-/// - `Clone`: Implied by `Copy`, but explicit for clarity
+/// - `Clone`: Values must be cloneable
 /// - `Serialize`: Values must be serializable for output and analysis
 /// - `Send + Sync`: Values must be thread-safe for parallel aggregation
 /// - `Debug`: Values must be debuggable for verification
 ///
-/// Note: The `Copy` bound restricts values to small, stack-allocated types like
-/// numeric primitives (`f32`, `f64`, `u32`, etc.) and small aggregates.
-///
 /// # Examples
 ///
 /// Common value types include:
@@ -61,7 +57,7 @@ pub trait KeyLike: Clone + Eq + Serialize + Hash + Send + Sync + Debug + Default
 /// use half::f16;
 /// let _value: f16 = f16::from_f32(123.4);
 /// ```
-pub trait ValueLike: Copy + Clone + Serialize + Send + Sync + Debug {}
+pub trait ValueLike: Clone + Serialize + Send + Sync + Debug {}
 
 impl<T: Clone + Eq + Serialize + Hash + Send + Sync + Debug + Default> KeyLike for T {}
-impl<T: Copy + Clone + Serialize + Send + Sync + Debug> ValueLike for T {}
+impl<T: Clone + Serialize + Send + Sync + Debug> ValueLike for T {}

rust/timsquery_viewer/Cargo.toml

@@ -21,6 +21,7 @@ egui_plot = "0.34"
 egui_extras = { version = "0.33", features = ["serde"] }
 egui_dock = { version = "0.18", features = ["serde"] }
 rfd = "0.16" # File dialogs dependency
+image = { version = "0.25", default-features = false, features = ["png"] }
 ron = "0.12.0" # Yet another serialization format ...
 
 # Workspace-inherited deps