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Use when when processing raw TWIM-MS experimental data that contains arrival time measurements but you need drift times for CCS calibration or class-specific CCS calculations.
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| name | arrival-time-to-drift-time-conversion |
| description | Use when when processing raw TWIM-MS experimental data that contains arrival time measurements but you need drift times for CCS calibration or class-specific CCS calculations. |
| license | CC-BY-4.0 |
| metadata | {"edam_operation":"http://edamontology.org/operation_3443","edam_topics":["http://edamontology.org/topic_0121","http://edamontology.org/topic_3520"],"tools":["Python","MOCCal","DEIMoS"],"techniques":["ion-mobility-MS"],"license_tier":"open"} |
| derived_from | [{"doi":"10.1021/acs.analchem.3c04290","title":"moccal"}] |
| evidence_spans | ["MOCCal, or Multi-Omic CCS Calibrator, is a Python application"] |
| claims | [] |
| provenance | {"collection":"https://w3id.org/holobiomicslab/asb-skill/collection/metabolomics/v2","assembled_by":"scripts/collect_metabolomics_collection.py","sources":[{"build":"coll_moccal_cq","doi":"10.1021/acs.analchem.3c04290","title":"moccal"}],"dedup_kept_from":"coll_moccal_cq"} |
| schema_version | 0.2.0 |
| attribution | {"generator":"AgenticScienceBuilder","original_doi":"10.1021/acs.analchem.3c04290","all_source_dois":["10.1021/acs.analchem.3c04290"],"zenodo_doi":"10.5281/zenodo.20794027","curators":[],"promoter":"Louis-Félix Nothias","sponsor":"CNRS & Université Côte d'Azur"} |
Convert TWIM-MS arrival times (detector arrival) to drift times (time spent in ion mobility cell) by subtracting the instrument-specific time-of-flight offset. This conversion is a prerequisite for accurate collision cross section (CCS) calibration in multi-omic ion mobility mass spectrometry workflows.
When processing raw TWIM-MS experimental data that contains arrival time measurements but you need drift times for CCS calibration or class-specific CCS calculations. TWIM instruments record arrival time (when the ion reaches the detector) rather than drift time (time spent within the TWIM cell), making this conversion essential before applying calibration curves.
Load the TWIM-MS experimental data containing arrival times and the instrument platform's time-of-flight (TOF) offset parameter. For each ion measurement, subtract the TOF offset from the recorded arrival time to obtain the drift time. The TOF offset is instrument-specific and should be established during instrument characterization or provided in the experimental metadata. This converted drift time is then used as input to the CCS calibration function (linear or polynomial regression against reference standards with known CCS values). Verify the conversion by checking that drift times are positive, physically reasonable (typically milliseconds for small molecules, seconds for proteins), and show appropriate clustering by charge state and m/z.
