Prediction of Collision Cross Section Values: Application to Non-Intentionally Added Substance Identification in Food Contact Materials was written by Song, Xue-Chao;Dreolin, Nicola;Damiani, Tito;Canellas, Elena;Nerin, Cristina. And the article was included in Journal of Agricultural and Food Chemistry in 2022.Recommanded Product: 31566-31-1 The following contents are mentioned in the article:
The synthetic chems. in food contact materials can migrate into food and endanger human health. In this study, the traveling wave collision cross section in nitrogen values of more than 400 chems. in food contact materials were exptl. derived by traveling wave ion mobility spectrometry. A support vector machine-based collision cross section (CCS) prediction model was developed based on CCS values of food contact chems. and a series of mol. descriptors. More than 92% of protonated and 81% of sodiated adducts showed a relative deviation below 5%. Median relative errors for protonated and sodiated mols. were 1.50 and 1.82%, resp. The model was then applied to the structural annotation of oligomers migrating from polyamide adhesives. The identification confidence of 11 oligomers was improved by the direct comparison of the exptl. data with the predicted CCS values. Finally, the challenges and opportunities of current machine-learning models on CCS prediction were also discussed. This study involved multiple reactions and reactants, such as Glyceryl monostearate (cas: 31566-31-1Recommanded Product: 31566-31-1).
Glyceryl monostearate (cas: 31566-31-1) belongs to esters. Esters typically have a pleasant smell; those of low molecular weight are commonly used as fragrances and are found in essential oils and pheromones. Cyclic esters are called lactones, regardless of whether they are derived from an organic or inorganic acid. One example of an organic lactone is γ-valerolactone.Recommanded Product: 31566-31-1
Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics