Food Safety Mass Spectral Library

The WUR Mass Spectral Library is a collaboration between multiple institutes and chair groups from WUR, including Laboratory of Food Chemistry, Environmental Technology and Wageningen Food Safety Research. 

Collection of > 1,300 chemicals

This library is a collection of over 1,300 chemicals among which veterinary drugs, contaminants, pesticides, natural toxins, pharmaceuticals, food-derived small molecules and plant compounds (including metabolites). It was built using an ultra-high-pressure liquid chromatography (UHPLC) system coupled to an Orbitrap IQ-X Tribrid, with positive and negative ESI as the ionisation interface depending on the chemical. MSn spectra of all compounds were recorded using HCD fragmentation (5-7 collision energy levels). MSn spectra of food-derived small molecules and plant compounds were also recorded using UVPD fragmentation (3 activation times). 

The library with over 9,000 mass spectra can be used for:

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

• Targeted and Suspect Screening
  Easily implemented in your targeted and suspect screening workflows, improving detection capabilities for specific compounds.

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

Do you have any questions about the Food Safety Spectral Library? Get in touch with one of our experts:

• Ivan Aloisi - Researcher Food Safety
• Mark Sanders - Researcher Food Chemistry 
• Livio Carlucci - Researcher Environmental Technology

This work was supported by the Dutch Ministry of Agriculture, Fisheries, Food Security and Nature through the Knowledge development program ‘Healthy and safe food systems’ (project KB-37-002-036).