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Preprocessing and feature extraction

CCSfind

CCSfind builds experimentally derived small-molecule databases from LC-drift-tube-ion-mobility-MS data.

LC-MSDesktop graphical interfaceCommand lineOpen source
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Overview

CCSfind builds experimentally derived small-molecule databases from LC-drift-tube-ion-mobility-MS data. It searches supplied formulas and ion species, checks isotopologue evidence and separates chromatographic or mobility-resolved candidates for database export.

What can this tool do?

Adduct and isotope grouping

Common uses

  • CCSfind builds experimentally derived small-molecule databases from LC-drift-tube-ion-mobility-MS data.

Scientific fit

Primary function

Preprocessing and feature extraction

Other functions

Metabolite annotation and identification, Data management and sharing

Data compatibility

Inputs

Raw instrument data, Compound list or annotations

Outputs

Feature or peak table, Compound list or annotations

Input formats

Profile LC-DTIM-MS mzML, formulas and calibration parameters

Output formats

Experimental ion/CCS database entries with SQL export

Scope and considerations

Designed for

  • CCSfind builds experimentally derived small-molecule databases from LC-drift-tube-ion-mobility-MS data.

Not designed for

  • Predicting CCS directly from an arbitrary molecular structure or universal support for all ion-mobility platforms.

Important requirements

  • Python 3.9 dependencies or a compatible GUI build, profile-mode mzML, target formulas/ion species, drift gas and single-field calibration coefficients Tfix and Beta.

Considerations

  • The documented workflow targets drift-tube data. Calibration, isotope tolerances and peak-width settings affect database entries and separation of isomers/protomers.

Access and documentation

Primary accessDocumentation

MIT source distribution. External datasets, dependent packages and any hosted routes retain their own terms; software operation was not tested.

License: MIT

Evidence and review

Enveda intake rechecked against official repository documentation, package/license metadata and primary publication identity on 2026-10-27. Editorial source review only; no software execution or independent benchmark. See docs/enveda-expansion-review-2026-10-27-batch3.md.

Core publications

Resource papers, direct updates and tool-specific methods. Selection policy.

  1. CCSfind: A tool for chemically informed LC‐IM‐MS database building. Journal of Mass Spectrometry (2024). doi:10.1002/jms.5040

Related tools

asariSimilar function · Process high-resolution mass-spectrometry data into aligned feature tables.AutoCCSSimilar function · An open-source Python tool for calculating and calibrating experimental collision cross sections from ion-mobility mass-spectrometry data across drift-tube and traveling-wave workflows.BreathXplorerSimilar function · breathXplorer processes high-resolution breath mass-spectrometry data with feature extraction, alignment and breath-recognition functions.CAMERASimilar function · Group and annotate related LC-MS signals after XCMS peak detection.

Entry history

Changes to this catalogue entry, not the tool's software release history. Acceptance and editorial review are separate.

  1. 2026-10-27 · First committed entry

    Add 45 source-reviewed Enveda tool entries in third expansion batch

    View change · Entry at this revision

Full GitHub history