The path forward cheminformatics-driven reliable predictions for mixtures

UID/QUI/50006/2020 ERC-2016-CoG 725034Deep eutectic solvents (DES) are often regarded as greener sustainable alternative solvents and are currently employed in many industrial applications on a large scale. Bearing in mind the industrial importance of DES—and because the vast majority of DES has yet to be synthesized—the development of cheminformatic models and tools efficiently profiling their density becomes essential. In this work, after rigorous validation, quantitative structure-property relationship (QSPR) models were proposed for use in estimating the density of a wide variety of DES. These models were based on a modelling dataset previously employed for constructing thermodynamic models for the same endpoint. The best QSPR models were robust and sound, performing well on an external validation set (set up with recently reported experimental density data of DES). Furthermore, the results revealed structural features that could play crucial roles in ruling DES density. Then, intelligent consensus prediction was employed to develop a consensus model with improved predictive accuracy. All models were derived using publicly available tools to facilitate easy reproducibility of the proposed methodology. Future work may involve setting up reliable, interpretable cheminformatic models for other thermodynamic properties of DES and guiding the design of these solvents for applications.publishersversionpublishe

Concentração de macronutrientes em função da idade, doses de fósforo aplicadas e partes de soja (Glycine max (L.) Merrill)

This study was conducted with the objective of determining the concentration of macronutrients in the plant as function of fertilization with nitrogen, phosphorus and potassium. A 3³ factorial experiment with three replications was performed. The experimental area was located at Piracicaba (ESALQ), the soil belonging to the Guamium series. IAC-2, an indeterminate soybean cultivar, was used. N, P and K were applied in the rows at the levels of 0, 20 and 40 kg/ha (N), 0, 60 and 120 kg/ha (P(2)0(5)), and 0, 30 and 60 kg/ha (K(2)0), Plant samples were taken at 21-day intervals at emergence and continuing until partial fall of the leaves (105 days after emergence). The several plant parts were analysed for macronutrients (.N, P, K, Ca, Mg and S). The following conclusions were reached: during the period of greatest efficiency of the crop, the level of 40 kg/ha of nitrogen increased the nitrogen concentration in the upper leaves. The level of 120 kg/ha of P2O5 increased the concentration of phosphorus and potassium in the upper leaves. The highest concentration of calcium and magnesium were found in the lower leaves, while the highest concentrations of sulphur were found in the upper leaves, independent of the levels of N, P and K applied to the soil.O presente trabalho foi desenvolvido visando atingir o seguinte objetivo: determinação das concentrações dos macronutrientes, nas partes da planta, em função de níveis de adubação fosfatada. Para verificar os parâmetros propostos foi instalado um fatorial 3³ com três repetições em solo da serie Guamium, no município de Piracicaba, SP. Usou-se o cultivar IAC-2 de habito de crescimento indeterminado. Aplicou-se no sulco na ocasião da semeadura as seguintes quantidades de fertilizantes: 0, 20 e 40 kg de N por ha; 0, 60 e 120 kg de P2O5por ha; 0, 30 e 60 kg de K2O por ha. Foram igualmente incorporados 2,7 t de calcário dolomitico por ha. Foram colhidas amostras de plantas em intervalos de 21 dias, a partir da emergência, até a queda parcial das folhas aos 105 dias de idade. Conclusões: concentrações maiores de nitrogênio, fósforo, potássio e enxofre foram encontradas nas folhas superiores; e as maiores concentrações de cálcio e magnêsio localizaram-se nas folhas inferiores. As variações nas concentrações de fósforo e magnêsio com a idade das plantas, foram afetadas pelas doses de fósforo

Produção de matéria seca na soja (Glycine max (L.) Merrill) em presença de fertilizantes

This study was conducted with the objective of determining the effects of levels of nitrogen, phosphorus and potassium applied to soil on growth and yield of soybean (Glycine max (L.) Merrill). A 3³ factorial experiment with three replications was performed. The experimental area was located at Piracicaba (ESALQ), the soil belonging to the Guamium series. IAC-2, an indeterminate soybean cultivar, was used. N, P and K were applied in the rows at the levels of 0, 20 and 40 kg(ha (N), 0, 60 and 120 kg/ha (P(2)0(5)), and 0, 30 and 60 kg/ha. (K(2)0). Plant samples were taken at 21 days intervals starting at emergence and continuing until partial fall of the leaves (105 days after emergence). The following conclusions were reached: N, P and K had effect on the growth the soybean plants; the plants had their highest rate of growth 61 days after emergence; the production of grains was affected only by the levels of phosphorus applied to the soilO presente trabalho foi desenvolvido visando atingir o seguinte objetivo: produção de matéria seca em presença de fertilizantes aplicados ao solo. Para verificar os parâmetros propostos, foi instalado um fatorial 3³ com três repetições em solo da série Guamium, em Piracicaba usando-se a cultivar IAC-2. Foram aplicados no sulco os seguintes níveis de NPK: 0, 20 e 40 kg de N por ha; 0, 60 e 120 kg de P(2)0(5) por ha; 0, 30 e 60 kg de K2O por ha. Foram coletadas amostras de plantas para determinação da matéria seca em intervalos de 21 dias, a partir da emergência até a queda parcial das folhas aos 105 dias de idade. O peso da matéria seca proveniente dos grãos da produção de cada unidade experimental tambem foi determinado. Conclusões: a) os tratamentos com NPK afetaram o crescimento das plantas; b) a maior velocidade do crescimento ocorreu em torno dos 61 dias de idade da planta; c) a produção de grãos foi afetada somente pelas doses de fósforo aplicados ao solo

Matrix-isolation FTIR study of azidoacetone and azidoacetonitrile

Azidoacetonitrile (N₃CH₂CN) and azidoacetone (N₃CH₂COCH₃) were studied by matrix-isolation FTIR spectroscopy in solid neon, argon and nitrogen. The IR spectra calculated using the density fuctional theoretical method are discussed in comparison with the experimental data. Significant broadening of the recorded azide bands indicate an awkward fit of these compounds into the solid environment. The strongest absorption is observed for both compounds in the regions of asymmetric and symmetric stretches of the N₃ azide group. Strong band splittings in the N₃ asymmetric stretch region can be most likely explained by very strong Fermi resonances with the CN stretch and combinations and overtones of the numerous lower frequency vibrational modes