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Use when when you have raw TWIM-MS arrival-time data and need to transform it into absolute CCS values for downstream biomolecular class assignment or comparative analysis.
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| name | arrival-time-to-ccs-conversion |
| description | Use when when you have raw TWIM-MS arrival-time data and need to transform it into absolute CCS values for downstream biomolecular class assignment or comparative analysis. |
| license | CC-BY-4.0 |
| metadata | {"edam_operation":"http://edamontology.org/operation_3633","edam_topics":["http://edamontology.org/topic_3520","http://edamontology.org/topic_0121"],"tools":["Python","HinesLab/MOCCal","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","HinesLab/MOCCal"] |
| claims | [] |
| provenance | {"collection":"https://w3id.org/holobiomicslab/asb-skill/collection/metabolomics/v2","assembled_by":"scripts/collect_metabolomics_collection.py","sources":[{"build":"coll_moccal","doi":"10.1021/acs.analchem.3c04290","title":"moccal"}],"dedup_kept_from":"coll_moccal"} |
| 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 raw arrival-time measurements from TWIM-MS into calibrated collision cross section (CCS) values by establishing a mapping function from reference compounds with known CCS values. This enables standardized, comparable ion mobility measurements across multi-omic datasets.
When you have raw TWIM-MS arrival-time data and need to transform it into absolute CCS values for downstream biomolecular class assignment or comparative analysis. Specifically applicable when a calibration template with reference compounds and their known CCS values is available, and you require feature-independent CCS quantitation without prior feature identification.
Load raw arrival-time data and a calibration reference template containing known CCS values for calibration compounds. Parse the reference compounds and their associated CCS values from the template. Establish an arrival-time-to-CCS mapping function (calibration curve) using the reference points—this function transforms experimental arrival-time measurements into absolute CCS values by linear or nonlinear regression. Apply the calibration transform to all experimental arrival-time values to produce calibrated CCS output. Validate the output CCS table for completeness (no missing values for assigned ions) and correct field structure (ion identifiers, arrival times, calibrated CCS values).
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