May the Force (Field) Be with You: On the Importance of Conformational Searches in the Prediction of NMR Chemical Shifts

NMR data prediction is increasingly important in structure elucidation. The impact of force field selection was assessed, along with geometry and energy cutoffs. Based on the conclusions, we propose a new approach named mix-J-DP4, which provides a remarkable increase in the confidence level of complex stereochemical assignments—100% in our molecular test set—with a very modest increment in computational cost.     

The antihistaminic chlorpheniramine inhibitsin vitro growth of several fungi isolated from harvested fruits

Chlorpheniramine (CPA) is an antihistaminic that changes the conformation of DNA and inhibits polyamine biosynthesis in mammalian cells. In the present work, we tested the effect of CPA on four genera of fungi species (Altemaria alternata, Botrytis cinerea, Cladosporium cladosporioides and threePenicillium spp.) grownin vitro. Similar growth inhibitions of these genera were produced by 0.5 raM iprodione, CPA and histidinol, but CPA was the most effective. The CPA sensitivities of the twoB. cinerea strains were different. Putrescine did not restore the fungal growth inhibited by CPA.     

Pedotransfer functions to assess adsorbed phosphate using iron oxide content and magnetic susceptibility in an Oxisol

Adsorbed phosphate in soils can be chemically extracted; however, this process is both time‐consuming and not cost‐effective if large numbers of samples have to be analysed. Indirect assessment of adsorbed phosphate by pedotransfer functions (PTFs) can help optimize fertilizer strategies. This study aimed to evaluate the spatial variability of adsorbed phosphate (P_ads), iron oxides and magnetic susceptibility (MS) in oxisols and to calibrate PTFs to predict P_ads. A total of 308 soil samples were collected from Hapludox and Eutrudox soils formed from sandstone in Brazil. The contents of clay (196–607 g/kg), iron oxides (40–165 g/kg), MS (1.2–29 × 10^?6 m³/kg) and P_ads (327–842 mg/kg) were in the range of typical values for these highly weathered soils. This study showed that the attributes studied were spatially dependent. Geomorphic surfaces enabled understanding of spatial variability and helped to develop a more efficient sampling scheme to calibrate PTFs. Moreover, the adsorbed phosphate in these oxisols could be predicted by a PTF using iron oxides and MS as predictors. The MS attribute enabled the most accurate prediction (concordance coefficient = 0.95, root‐mean‐square error = 46 mg/kg and relative improvement in root‐mean‐square error = ?4.12) of spatial variability through PTF compared to other predictors.     

Definition and clinical evaluation of a recruiting airway pressure based on the specific lung elastance in anesthetized dogs

ObjectiveTo determine the specific lung elastance (SE_L) in anesthetized dogs and to evaluate the efficacy of a SE_L-based recruiting airway pressure (RP_aw) at improving global and regional lung aeration.Study designRetrospective and prospective clinical study.AnimalsA total of 28 adult dogs were included in the retrospective study and six adult dogs in the prospective study.MethodsRetrospective study: SE_L and SE_L-based RP_aw were determined using previously published data. In mechanically ventilated dogs undergoing thoracic computed tomography (CT), SE_L was calculated as ΔP_L/(V_T/EELV), where ΔP_L is the driving transpulmonary pressure, V_T is the tidal volume and EELV is the end-expiratory lung volume. The ratio of lung to respiratory system elastance (E_L/E_rs) was determined. SE_L and E_L/E_rs were used to calculate the SE_L-based RP_aw. Prospective study: dogs underwent thoracic CT at end-expiration and at end-inspiration using the SE_L-based RP_aw, and global and regional aeration was determined. For analysis of regional aeration, lungs were divided into cranial, intermediate and caudal regions. Regional compliance was also calculated. A p value <0.05 was considered significant.ResultsThe SE_L and E_L/E_rs were 12.7 ± 3.1 cmH₂O and 0.54 ± 0.07, respectively. The SE_L-based RP_aw was 29.1 ± 7.6 cmH₂O. In the prospective study, the RP_aw was 28.2 ± 1.3 cmH₂O. During RP_aw, hyperinflation increased (p = 0.0003) whereas poorly aerated (p < 0.0001) and nonaerated (p = 0.01) tissue decreased. Normally aerated tissue did not change (p = 0.265). Regional compliance was higher in the intermediate (p = 0.0003) and caudal (p = 0.034) regions compared with the cranial region. Aeration did not differ between regions (p > 0.05).Conclusions and clinical relevanceAn SE_L-based RP_aw reduces poorly and nonaerated lung tissue in anesthetized dogs. In nonsurgical anesthetized dogs, an RP_aw near 30 cmH₂O is effective at improving lung aeration.     

Optimising cutting method and timing for the control of Abutilon theophrasti seed production

Abutilon theophrasti (velvetleaf) is a widespread and problematic annual weed. Greenhouse and field experiments were conducted to investigate the effects of different cutting methods on the viability of A. theophrasti seeds. Three cutting methods were assessed: (1) Entire plant cut and dried (EPD)—plants were cut at soil level and dried with capsules attached on the greenhouse bench or soil surface for 4 weeks; (2) capsules detached and dried (CD)—capsules were removed from plants and dried for 4 weeks; and (3) capsules detached and tested while fresh (CF)—a control treatment. Before drying, the developmental stage (stage one, dark green; stage two, light green; stage three, yellowish-green; or stage four, black with the slightly open capsule) and age (days after flowering, DAF) of each capsule was recorded. Seed viability was measured immediately in the CF treatment and after the 4-week drying period in the EPD and CD treatments. No seeds in the EPD and CD treatments were viable when harvested at the first developmental stage (1–8 DAF) in either experiment, but 100% of seeds in the CF treatment in the field were viable when harvested at 8 DAF. In both greenhouse and field experiments, seeds attained full viability at earlier harvest ages in CF than in EPD or CD treatments, suggesting that seeds might become viable relatively early in development but lose viability if allowed to dry. These findings could be applied to optimise late-season mechanical control of A. theophrasti.     

Testing and statistical analysis of the performance of a pipe drainage system: A case study in north-eastern Italy

A survey program was carried out from June 1988 to august 1989 in North-eastern Italy in a pipe drainage area of 61 ha in order to verify if the year of installation (one part of the system has been installed in 1984 and another one year later) and the cover material of drains (pipes were covered with cocofibre for 2/5 of their length and without envelope for 3/5) could influence the functioning of the system. Collected data of drain discharge and water table depth were subjected to an elaborate statistical analysis.A methodological approach to determine the sample size (how many measurements of discharge and watertable depth are required, in space and time, from a statistical stand-point) in drainage experiment is proposed. For drainage systems similar to the considered one, a sample size of 10–12 drains and 6–8 observation wells can be recommended in order to obtain a standard error lower than 10–15% of the mean.     

Nutritional response of seedling tomato plants under different lighting treatments

In order to describe the effect of complementary artificial light supply on the nutrient status of tomato seedlings, fluorescent lamps were compared to each other. Nitrogen (N), phosphorus (P), and potassium (K) concentrations were measured (mg g^?1 dry matter). Blue, red and far-red relationships were established. The N, P and K higher concentration and uptake have been found under high efficiency fluorescent lamps. Phosphorus uptake increasing was observed at high levels of irradiation. Potassium concentration is significantly higher under compact fluorescent lamps. The relationship between ratios and N, P and K extractions were used as indicators of limitation for plant. The ratio N/P and N/K present a low relation with N extraction. The ratio N/P presents a significant correlation with P extraction, also the ratios N/K and P/K with K extraction. Significant differences in constant of lineal equation have been found in P/K ratio and K extraction.     

Identification of QTLs related to sugar and organic acid composition in melon using near-isogenic lines

The soluble sugar and organic acid composition of melon (Cucumis melo L.) fruit flesh has become a major focus of plant breeding worldwide in an attempt to improve taste. Thus, sugar and organic acid profiles were characterized using near-isogenic lines (NILs) derived from the Spanish cultivar Piel de Sapo (PS) and the exotic Korean accession Shongwan Charmi (PI 161375). Fruits were cultivated in only one environment. These data were used to map 60 quantitative trait loci (QTLs): 18 for individual sugars, eight for sucrose equivalents, five for the glucose-to-fructose ratio, seven for the total sugar content and 21 for organic acids. Within the QTLs that were associated with the sugar profile, 27 defined the sugar content: eight for fructose, six for glucose, four for sucrose, and nine for sucrose equivalents. Although increased sweetness of selected NILs compared with the parental PS was achieved by an increased glucose or fructose content, only glucose heritability was above 0.5. A total of 21 QTLs (two with positive effects and nineteen with detrimental effects compared with the PS levels) controlled the organic acid profile: l-glutamic, ascorbic and succinic acids (the principal ones) and fumaric, citric, oxalacetic, and isocitric acids. The levels of sugars imparted by the PI 161375 introgression frequently decreased the score grades given to NILs by consumers. Within the 32 QTLs mapped for sensory traits, 27 were associated with lower scores in taste (nine QTLs), sweetness (eight QTLs) or global quality appreciation (nine QTLs); two with increased fruit sourness or sweetness and three with increased fruit bitterness. The QTLs defined herein may assist breeders to understand the overall organoleptic balance (sweetness, sourness, and umami taste) in melon fruit, particularly those located within linkage groups III, V, VI, and VIII to XI.