Utilizing Molecular Structure Database Instead of Physical Reference Substances for Routine Targeted Residue Screening

Alfredo M. Montes Niño, Microbioticos Paraguay Laboratory, Argentina

This work will discuss the application of “big data” models and modern detection technologies for replacing of chemical reference materials not available in the market.

The fast development of new detection technologies in mass spectrometry for residues in food, feed, environment, and biological samples allows the evaluation of wide number of substances at very low levels and with the possibility of doing it in a single analysis. At the same time information technology can be applied to handle large number of data and through the concept of Big Data many conclusions can be obtained through the appropriate treatment of this information.

One bottleneck for the efficient and cost-effective residue analysis refers to the availability of certified reference substances and materials (different matrices). Not only they are costly, but also may not be available at all. This is especially critical when the detection of unknown contaminants is required, such as new designer drugs of abuse, or natural or added toxic substances in food. New analytical methods propose the “non-targeted” approach using mass spectrometry as detection method. With enough information (i.e. accurate mass, isotopic pattern, and fragmentation of parent ions), it is usually possible to identify the substance. The mathematical and metrological treatment of this information is a key element in the process. In this work, we present a review of the application of such methods in the field of residue analysis in food. 

---

Short Biography of Presenting Author

Mr. Alfredo Montes Nin'o is Director of the Microbioticos Paraguay Laboratory. He is a Member of the Veterinarians Professional Council of Argentina, of the Inter American Accreditation Cooperation, AOAC International, Advisory Board of CONFIDENCE (EU FP7 research project No. 211326 - Contaminants in Food and feed: Inexpensive Detection for Control of Exposure), and the Reference Materials Committee at the International Organization for Standardization (ISO/REMCO).