: A curated database of molecular tastants.

The purpose of this work is the creation of a chemical database named that includes both organic and inorganic tastants. The creation, curation pipeline and the main features of the database are described in detail. The database includes 2944 verified and curated compounds divided into nine classes, which comprise the five basic tastes (sweet, bitter, umami sour and salty) along with four additional categories: tasteless, non-sweet, multitaste and miscellaneous.

Foodinformatic prediction of the retention time of pesticide residues detected in fruits and vegetables using UHPLC/ESI Q-Orbitrap.

The present work describes the development of an in silico model to predict the retention time (t) of a large Compound DataBase (CDB) of pesticides detected in fruits and vegetables. The model utilizes ultrahigh-performance liquid chromatography electrospray ionization quadrupole-Orbitrap (UHPLC/ESI Q-Orbitrap) mass spectrometry (MS) data. The available CDB was properly curated, and the pesticides were represented by conformation-independent molecular descriptors.