--- name: mass-to-charge-tolerance-filtering description: Use when extracting migration times of specific analyte or reference markers (e.g., Paracetamol EOF marker) from CE-MS files using peak-picking workflows. license: CC-BY-4.0 metadata: edam_operation: http://edamontology.org/operation_3629 edam_topics: - http://edamontology.org/topic_3520 - http://edamontology.org/topic_0121 tools: - R - MobilityTransformR - msdata - MetaboCoreUtils - xcms - MSnbase - Spectra techniques: - CE-MS derived_from: - doi: 10.1093/bioinformatics/btac441 title: MobilityTransformR evidence_spans: - there is no implementation in R that performs effective mobility transformation of CE-MS(/MS) data - Description and usage of MobilityTransformR - compute Procaine's effective mobility using mobilityTransform - The CE-MS test data are from the `r BiocStyle::Biocpkg("msdata")` package - The transformation is performed using functionality from the packages `r BiocStyle::Biocpkg("MetaboCoreUtils")` - The transformation is performed using functionality from the packages `r BiocStyle::Biocpkg("xcms")` claims: [] provenance: collection: https://w3id.org/holobiomicslab/asb-skill/collection/metabolomics/v2 assembled_by: scripts/collect_metabolomics_collection.py sources: - build: coll_metabcombiner_cq doi: 10.1021/acs.analchem.0c03693 title: metabCombiner - build: coll_mobilitytransformr_cq doi: 10.1093/bioinformatics/btac441 title: MobilityTransformR dedup_kept_from: coll_mobilitytransformr_cq schema_version: 0.2.0 attribution: generator: AgenticScienceBuilder original_doi: 10.1093/bioinformatics/btac441 all_source_dois: - 10.1093/bioinformatics/btac441 zenodo_doi: 10.5281/zenodo.20794027 curators: [] promoter: Louis-Félix Nothias sponsor: CNRS & Université Côte d'Azur --- # mass-to-charge-tolerance-filtering ## Summary Filter ion peaks in CE-MS data by specifying narrow m/z tolerance windows to ensure correct peak detection during extracted ion electropherogram (EIE) generation. This skill is essential when extracting migration times of known markers (e.g., EOF markers) where precise m/z ranges prevent false peak assignments. ## When to use Apply this skill when extracting migration times of specific analyte or reference markers (e.g., Paracetamol EOF marker) from CE-MS files using peak-picking workflows. Use it when the getMtime() function or similar extracted ion electropherogram methods require m/z-range filtering to isolate a single peak of interest from a crowded mass spectrum. ## When NOT to use - When you do not have a prior knowledge of the target marker's theoretical m/z value or approximate migration time window. - When the goal is untargeted feature detection across the full m/z and MT range (use full-spectrum peak picking instead). - When the m/z tolerance is already defined by a pre-computed feature matrix or reference library (use library matching instead). ## Inputs - OnDiskMSnExp object (CE-MS raw data, loaded from msdata package or equivalent) - Theoretical m/z value of target marker (e.g., Paracetamol) - Approximate migration time range for the marker (in minutes or seconds) ## Outputs - Extracted Ion Electropherogram (EIE) filtered by m/z tolerance - Peak table with detected marker peak(s), migration time(s), and intensity(ies) - Per-file migration time table with file identifiers and MT values ## How to apply Define a narrow m/z tolerance range (e.g., ±0.5 Da or tighter, depending on instrument resolution) centered on the target marker's theoretical m/z value. Pass this m/z-range as a parameter to the peak-detection function (e.g., getMtime with mz-range argument, or xcms::findChromPeaks on an EIE). Combine the m/z filter with a migration time (MT) range filter to further constrain the search space and ensure the peak-picking algorithm identifies only the intended marker. The rationale is that narrow m/z and MT ranges together prevent spurious peak detection and ensure reproducible extraction of marker migration times across multiple CE-MS files. ## Related tools - **MobilityTransformR** (Implements getMtime() function to extract migration times with m/z and MT-range filtering; provides the primary workflow for this skill) — https://github.com/LiesaSalzer/MobilityTransformR - **xcms** (Provides findChromPeaks() function for peak detection on extracted ion electropherograms filtered by m/z tolerance) - **MetaboCoreUtils** (Contributes utility functions for effective mobility transformation and m/z-based filtering) - **MSnbase** (Provides OnDiskMSnExp object class and spectral data handling for m/z filtering operations) - **Spectra** (Enables efficient m/z-based filtering and extraction of ion traces) - **msdata** (Provides CE-MS test data files for development and validation of m/z filtering workflows) ## Examples ``` getMtime(object = mse, mz = c(194.08, 194.10), MT = c(8, 12)) ``` ## Evaluation signals - EIE plot shows a single, well-isolated peak at the expected migration time (no spurious peaks or baseline noise). - Peak detection success rate is 100% across all input CE-MS files (all files yield a valid MT value, with no failed peak picks). - Extracted MT values are reproducible and fall within the expected range for the marker in the given electrophoretic system. - The m/z range filter excludes interfering ions: verify by comparing EIE with and without m/z filtering, or by inspecting the raw spectrum at the detected MT. - Output per-file MT table has no missing values and all MT entries are numeric and within the specified MT-range bounds. ## Limitations - Narrow m/z tolerances may fail to detect the marker if the theoretical m/z is inaccurate or if the instrument's mass calibration is poor. - Migration time shifts caused by electroosmotic flow (EOF) variations between runs may cause the marker peak to fall outside the predefined MT-range filter, leading to missed detections. - Effective mobility transformation for CE-MS is not as straightforward as CE-UV; m/z-based filtering alone does not address MT drift, which may require concurrent use of internal standards or EOF markers. - Performance depends critically on having accurate prior knowledge of both the target marker's m/z and its typical MT window; for novel or unstable markers, an exploratory untargeted analysis may be necessary first. ## Evidence - [other] The getMtime() function accepts an OnDiskMSnExp object, mz-range, and MT-range as inputs and determines the migration time of a marker peak by generating an Extracted Ion Electropherogram (EIE) and using findChromPeaks from xcms to pick the peak, with narrow mz and mt ranges required to ensure correct peak detection.: "The getMtime() function accepts an OnDiskMSnExp object, mz-range, and MT-range as inputs and determines the migration time of a marker peak by generating an Extracted Ion Electropherogram (EIE) and" - [intro] the effective mobility µ_eff of a compound remains stable in the same electrophoretic system. The use of an effective mobility scale instead of a migration time scale circumvents the drawback of MT: "the effective mobility µ_eff of a compound remains stable in the same electrophoretic system. The use of an effective mobility scale instead of a migration time scale circumvents the drawback of MT" - [intro] Effective mobility transformation for CE-MS data is not as straightforward as in CE-UV and until now and to our knowledge there is no implementation in R that performs effective mobility: "Effective mobility transformation for CE-MS data is not as straightforward as in CE-UV and until now and to our knowledge there is no implementation in R that performs effective mobility" - [intro] The transformation is performed using functionality from the packages `r BiocStyle::Biocpkg("xcms")`: "The transformation is performed using functionality from the packages xcms" - [readme] To install MobilityTransformR, use the stable version available at Bioconductor. Enter: if (!requireNamespace("BiocManager", quietly = TRUE)) install.packages("BiocManager"); BiocManager::install("MobilityTransformR"): "To install MobilityTransformR, use the stable version available at Bioconductor"