By sharing this library we comply with FAIR data principles and try to complement other initiatives in this field with the ultimate goal of keeping our food safe.

Collection of > 1,000 chemicals

This library is a collection of 1,007 chemicals among which veterinary drugs, contaminants, pesticides and natural toxins (including metabolites). It was built acquiring standards in solvent using ultra high-pressure liquid chromatography (UHPLC) coupled to an Orbitrap IQ-X Tribrid, with positive ESI as the ionization interface. Each compound was acquired using 7 different collision energies generating more than 7,000 mass spectra in total. The spectral library can be used for:

Expanding compounds annotations:

Enables exact matches of compounds through high-quality spectral matching (level 2) or combined with retention time (RT) information (level 1), ensuring accurate compound identification.

Targeted and Suspect Screening:

Easily implemented in your targeted and suspect screening workflows, improving detection capabilities for specific contaminants.

Non-Target Screening:

Assists in identifying unknown or analogous compounds in non-target screening, by integrating it with machine learning tools to detect novel contaminants.

Additional compounds

Note: Although the library contains a relevant number of food safety related substances, it is not covering all the compounds we currently measure at WFSR. If you are interested in ddHRMS2 spectra of compounds not included in the current version, please feel free to contact us.

Download

In order to download the spectral library, we kindly ask you to fill the details below. This data will be collected for informational purposes only and will not be shared with any third parties.