title: To address accuracy and precision using methods from analytical chemistry and computational physics.
abstract: In this work the pesticides were determined by liquid chromatography-mass spectrometry (LC-MS). In present study the occurrence of imidacloprid in 343 samples of oranges, tangerines, date plum, and watermelons from Valencian Community (Spain) has been investigated. The nine additional pesticides were chosen as they have been recommended for orchard treatment together with imidacloprid. The Mulliken population analysis has been applied to present the charge distribution in imidacloprid. Partitioned energy terms and the virial ratios have been calculated for certain molecules entering in interaction. A new technique based on the comparison of the decomposed total energy terms at various configurations is demonstrated in this work. The interaction ability could be established correctly in the studied case. An attempt is also made in this work to address accuracy and precision. These quantities are well-known in experimental measurements. In case precise theoretical description is achieved for the contributing monomers and also for the interacting complex structure some properties of this latter system can be predicted to quite a good accuracy. Based on simple hypothetical considerations we estimate the impact of applying computations on reducing the amount of analytical work.
authors: Department of Theoretical Physics, Budapest University of Technology and Economics, BME, Budafoki ut 8, 1111, Budapest, Hungary. kozmutza@phy.bme.hu
authors: Cornelia
authors: C
authors: Kozmutza
authors: Yolanda
authors: Y
authors: Picó
mesh_terms: D000818:Animals; D002623:Chemistry Techniques, Analytical / Q000379:methods*; D002853:Chromatography, Liquid / Q000379:methods; D029773:Citrullus / Q000737:chemistry; D002957:Citrus / Q000737:chemistry; D004784:Environmental Monitoring / Q000379:methods; D005260:Female; D005506:Food Contamination / Q000032:analysis; D006801:Humans; D007093:Imidazoles / Q000032:analysis*; D007306:Insecticides / Q000032:analysis*; D008297:Male; D013058:Mass Spectrometry / Q000379:methods; D008962:Models, Theoretical; D015394:Molecular Structure; D000073943:Neonicotinoids; D009574:Nitro Compounds / Q000032:analysis*; D010573:Pesticide Residues / Q000032:analysis*; D010825:Physics / Q000379:methods*; D027861:Prunus / Q000737:chemistry; D012680:Sensitivity and Specificity; D013030:Spain
chemical_list: D007093:Imidazoles; D007306:Insecticides; D000073943:Neonicotinoids; D009574:Nitro Compounds; D010573:Pesticide Residues; C082359:imidacloprid