Spectral library to feature list¶

Description¶

Feature list methods → Import spectral library as feature list

This module converts one or more loaded spectral libraries into feature lists, making every library entry browsable and processable inside the mzmine feature table UI.

Use case: inspecting a spectral library¶

The primary use case is exploring the contents of a spectral library interactively. After conversion, each library entry appears as a row in the feature table with its precursor m/z, retention time (if available), and the annotated compound name. The MS2 spectrum of each entry is directly accessible via the spectrum viewer, and all standard feature table functions apply:

Filter and sort entries by m/z, compound name, adduct, collision energy, or any other metadata column.
View spectra with mirror plots and annotated fragment ions.
Run annotation tools such as spectral library search or formula prediction directly on the library entries to assess annotation quality or cross-match between libraries.
Export the converted feature list for further processing or reporting.

Spectral library converted to a feature table

Parameters¶

Spectral libraries¶

The spectral library or libraries to convert. Select from the libraries currently loaded in the project. Each selected library produces its own set of feature lists.

Output¶

For each processed library, two feature lists are added to the project:

<library> single scans — one feature list row per library entry. The row's MS2 spectrum is the library scan for that entry. Every row carries a spectral library match annotation with an identity similarity score (100 %) pointing back to the same library entry.

<library> grouped <N> compounds — entries are grouped by compound identity (name, formula, SMILES, InChI, InChIKey, and ion type must all match). One row is created per unique compound; all library scans for that compound are attached as MS2 spectra and as separate spectral library match annotations. This list is only created when the number of unique compounds is smaller than the total number of library entries, i.e., when the library contains multiple spectra for the same compound ( e.g., different collision energies or adducts of the same structure).

Steffen Heuckeroth