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.     

Applying Local Measures of Spatial Heterogeneity to Landsat-TM Images for Predicting Wildfire Occurrence in Mediterranean Landscapes

In mountainous Mediterranean regions, land abandonment processes in past decades are hypothesized to trigger secondary vegetal succession and homogenization, which in recent years has increased the size of burned areas. We conducted an analysis of temporal changes in landscape vegetal spatial pattern over a 15-year period (1984–1998) in a rural area of 672.3 km² in Eastern Spain to investigate the relationship between local landscape heterogeneity and wildfire occurrence. Heterogeneity was analyzed from textural metrics derived from non-classified remote sensing data at several periods, and was related to wildfire history in the study area. Several neural network models found significant relationships between local spatial pattern and future fire occurrence. In this study, sensitivity analysis of the texture variables suggested that fire occurrence, estimated as probability of burning in the near future, increased where local homogeneity was higher.     

Growth,physiology, and nutrition of loblolly pine seedlings stressed by ozone and acidic precipitation: A summary of the ropis-south project

Previously published results from a multidisciplinary research program, Response of Plants to Interacting Stress (ROPIS), initiated by the Electric Power Research Insitute are summarized here. The overall objective of the ROPIS program was to develop a general mechanistic theory of plant response to air pollutants and other stresses. Direct and indirect phytotoxic impacts of O₃ combined with induced deficiencies of key nutrients as a consequence of acidic deposition are important components in many of the hypotheses used to explain reported declines in forest growth. In order to address these concerns as they relate to loblolly pine (Pinus taeda L.) growth and develop a greater level of mechanistic understanding of stress response, a study was formulated with two major objectives: (i) over a multi-yr period evaluate the role of loblolly pine genotype in governing loblolly growth response to O₃; and (ii) determine the underlying physiological and edaphic basis for loblolly growth response to O₃, acidic precipitation, and soil Mg status. An open-top chamber facility located at Oak Ridge, TN provided controlled O₃ exposure for the genotype screening study (1986–88) and controlled O₃ exposure and rainfall exclusion and addition for the O₃-rainfall acidity-soil Mg interaction study (1987–89). A variety of experimental techniques, measurements, and statistical procedures were used over a 4-yr period to quantify various aspects of plant growth, physiology, and soil-plant relationships. Results from the genotype screening study indicate that although family-specific O₃ effects were observed at the end of the first year, no statistically significant O₃ effects on diameter, height, or total biomass were evident at the end of three growing seasons; nor were any significant O₃-family interactions found. In the interaction study, rainfall acidity and soil Mg level had only minimal affects on seedling growth and physiology. Ozone exposure produced significant changes in many variables, the most important being a net retention of carbon in above-ground biomass and a subsequent reduction in carbon allocation to the root system. This change could have important longterm implications for the tree's ability to obtain water and nutrients, maintain important rhizosphere organisms, and achieve a level of vigor that protects against disease and insect attack.     

Diversity in White Lupin (<Emphasis Type="Italic">Lupinus albus</Emphasis> L.) Landraces from Northwest Iberianplateau

All the accessions (35) of white lupin (Lupinus albus L.) landraces collected from northwest Iberian plateau and maintained at the Spanish germplasm collection (CRF of INIA), were studied with the general objective of assessing the biodiversity of these landraces and to ascertain their value as genetic resources for the development of germplasm adapted to the areas where they were collected with long and chilly winters. The characterization study comprised 51 qualitative and 50 quantitative characters. Quantitative parameters were analyzed by Principal Components Analysis (PCA). The 2-dimensional plot (49.3% of cumulative variability) formed a main group of accessions and 4 outliers (#1, #9, #27 and #28) separated in the first PC. The characters with a higher contribution to the first PC were inflorescence length, leaf petiole length and leaf central foliole area. The presence of alkaloids, the percentage of plants killed by soil borne fungal diseases, the phenology, the yield per plant and yield components were also assessed. Twenty six accessions (the main group in the PCA plot) showed high homogeneity, with the following highlights: bitterness, indeterminate growth habit, early ripeness and spring sowing with the exception of #18, in which seeding date is unknown and it had a later phenology. By contrast accessions #9 and #27 were bitter of autumn sowing with determinate growing habit and they had the longest values of primary inflorescence length and a later phenology when they were sown in spring. Average values for yield and yield components showed a broad range of variation between accessions. The main yield component was the number of pods per plant. Accession #22 had the highest mean seed mass, although this had not significant influence in yield. Accession #17 showed the highest yield and #1 the lowest. This last also had the lowest values of inflorescence length, leaf petiole length and leaf central foliole area. No significant differences of resistance to soil-borne fungi were found between accessions. The year had a significant effect in the phenology, yield and yield components except for number of seeds per pod. The studied material might be of interest for the development of spring sowing germplasm adapted to north Iberian peninsula.     

Usefulness of amino acid composition to discriminate between honeydew and floral honeys. Application to honeys from a small geographic area

With the aim of finding methods that could constitute a solid alternative to melissopalynological and physicochemical analyses to determine the botanical origin (floral or honeydew) of honeys, the free amino acid content of 46 honey samples has been determined. The honeys were collected in a small geographic area of approximately 2000 km(2) in central Spain. Twenty-seven honey samples were classified as floral and 19 as honeydew according to their palynological and physicochemical analyses. The resulting data have been subjected to different multivariant analysis techniques. One hundred percent of honey samples have been correctly classified into either the floral or the honeydew groups, according to their content in glutamic acid and tryptophan. It is concluded that free amino acids are good indicators of the botanical origin of honeys, saving time compared with more tedious analyses.     

Antiradical activity of water soluble components in common diet vegetables

The antiradical activity of water-soluble components contained in mushrooms (Psalliota campestris), onions (Allium cepa), white cabbage (Brassica oleracea var. alba), and yellow bell peppers (Capsicum annuum) against hydroxyl radicals was tested in a chemical and biological system. The vegetable juices were obtained by centrifugation of a vegetable homogenate processed at 2 degrees C or heated at 102 degrees C. The chemical system consisted of a buffered reaction mixture composed of Fe(III)-EDTA, 2-deoxy-D-ribose, ascorbic acid, and H(2)O(2) generating the hydroxyl radical. The antiradical activity was expressed as an inhibition of deoxyribose degradation. The biological system consisted of IMR32 neuroblastoma cells exposed to H(2)O(2) in the presence or absence of the vegetable juices. Cells were pretreated for either 24 h or 1 h with the vegetable juices, and reduction of 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide (MTT) was used as a cell viability assay. All vegetable juices inhibited the degradation of deoxyribose and increased the viability of H(2)O(2) treated cells. Raw mushroom juice proved to be the most active in both cases. Boiling significantly affected the activity of mushroom juice, but did not change significantly the effect on onions and yellow bell peppers, and partially increased the activity of white cabbage juice. Mushroom antiradical activity was also confirmed by a cytofluorimetric analysis.     

A new large‐scale and cost‐effective restoration method for cold‐water coral gardens

1. Gorgonians dwelling on the Mediterranean continental shelf are among the most frequent fishing bycatch taxa. These species display several traits, such as long lifespans and slow growth, which make them very vulnerable to the impacts caused by fishing activities with far‐reaching and long‐lasting effects.
2. Hence, restoration and mitigation actions are crucial to enhance and speed up the natural recovery of damaged cold‐water coral gardens. Given the growing concern to develop effective and affordable restoration actions, the present study aims to propose and technically validate a new large‐scale and cost‐effective restoration method.
3. This technique, named ‘badminton method', consists of attaching bycatch Eunicella cavolini colonies to cobble supports and returning them to the continental shelf by gently throwing the gorgonian transplants directly from a boat.
4. Two consecutive field experiments were conducted in order to find the best cobble type support and gorgonian size to be used: first, to evaluate the landing efficiency of gorgonian transplants at different depths (from 5 to 30 m) and second, to evaluate their capability to maintain a correct position over time.
5. Natural cobbles with large gorgonians attached were the best option. Field results and modelling approaches suggest that the transplants would correctly land on the continental shelf seabed in a predicted area of around 60 m². Moreover, they would successfully maintain an upright position ensuring gorgonian survival over time.
6. The success of this method highlights the feasibility of large‐scale and low‐cost restoration actions with promising results for the conservation and recovery of cold‐water coral gardens.

     

Laboratory and on‐farm evaluation of low‐cost salt mixtures for use during salinity acclimation and the nursery phase of Pacific white shrimp (Litopenaeus vannamei)

The current study evaluates the efficacy of a low‐cost salt mixture (LCSM) to replace expensive reconstituted sea salt (RSS) in the salinity acclimation and nursery phase of Pacific white shrimp under laboratory and farm conditions. LCSM was formulated to yield sodium, potassium, calcium and magnesium concentrations closely comparable to that of diluted seawater. Laboratory‐based nursery trials were conducted at 2, 6 and 15 g/L salinities, incrementally replacing RSS with LCSM (25%, 50%, 75% and 100%) at four replicates per treatment. Thirty postlarvae were reared for 7 days in 24‐L aquaria during the 2 and 6 g/L trials, while the nursery trial for 15 g/L salinity was conducted for 21 days with 400 postlarvae stocked in 150‐L tanks. On‐farm evaluation of LCSM was carried out in two tank‐based systems installed on levees adjacent to shrimp production ponds. RSS was incrementally replaced with LCSM (0%, 50%, 75% and 100%) and 100 postlarvae stocked into each 800‐L tank. Salinity acclimation was done from 30 g/L to 6 or 1.5 g/L within 2–3 days by pumping water from adjacent shrimp production ponds. Following salinity acclimation, the S4 system maintained flow‐through at 1.5 g/L, while N10 system was maintained static at 6 g/L salinity. At the conclusion, no significant differences were observed for either survival or growth of shrimp postlarvae between RSS and LCSM treatments at all salinities examined. Results reflect the potential use of LCSM to replace RSS, which could be an excellent solution to bring down the cost of production in inland shrimp aquaculture.     

Chemical Composition of Green Tea (<Emphasis Type="Italic">Camellia sinensis</Emphasis>) Infusions Commercialized in Portugal

To evaluate the potential benefits and risks associated with tea consumption it is important to identify the constituents of this beverage. Levels of some minerals, caffeine and catechins in green tea samples commercialized in Portugal were evaluated. Potassium is the metal present in larger amount (92–151 mg/l). The content of sodium, calcium, fluoride, aluminium, manganese and iron were 35–69, 1.9–3.5, 0.80–2.0, 1.0–2.2, 0.52–1.9, 0.020–0.128 mg/l, respectively. Chromium and selenium were not detected. The resulting data showed considerable variability in catechins content. The levels of epigallocatechin gallate (EGCG) ranged from 117 to 442 mg/l, epicatechin 3-gallate (EGC) from 203 to 471 mg/l, epigallocatechin (ECG) from 16.9 to 150 mg/l, epicatechin (EC) from 25 to 81 mg/l and catechin (C) from 9.03 to 115 mg/l. Caffeine contents in the green tea infusions studied were between 141–338 mg/l. Green tea infusions provide significant amounts of catechins and could be an important source of some minerals.