On the Neutrality of Flowshop Scheduling Fitness Landscapes

Solving efficiently complex problems using metaheuristics, and in particular local searches, requires incorporating knowledge about the problem to solve. In this paper, the permutation flowshop problem is studied. It is well known that in such problems, several solutions may have the same fitness value. As this neutrality property is an important one, it should be taken into account during the design of optimization methods. Then in the context of the permutation flowshop, a deep landscape analysis focused on the neutrality property is driven and propositions on the way to use this neutrality to guide efficiently the search are given.Comment: Learning and Intelligent OptimizatioN Conference (LION 5), Rome : Italy (2011

The molecular size continuum of soil organic phosphorus and its chemical associations

The chemical nature of most organic P (Porg) in soil remains ‘unresolved’ but is accounted for by a broad signal in the phosphomonoester region of solution 31P nuclear magnetic resonance (NMR) spectra. The molecular size range of this broad NMR signal and its molecular structure remain unclear. The aim of this study was to elucidate the chemical nature of Porg with increasing molecular size in soil extracts combining size exclusion chromatography (SEC) with solution 31P NMR spectroscopy. Gel-filtration SEC was carried out on NaOH-EDTA extracts of four soils (range 238-1135 mg Porg/kgsoil) to collect fractions with molecular sizes of 70 kDa. These were then analysed by NMR spectroscopy. Organic P was detected across the entire molecular size continuum from 70 kDa. Concentrations of Porg in the >10kDa fraction ranged from 107 to 427 mg P/kgsoil and exhibited on average three to four broad signals in the phosphomonoester region of NMR spectra. These broad signals were most prominent in the 10-20 and 20-50 kDa fractions, accounting for on average 77 % and 74 % of total phosphomonoesters, respectively. Our study demonstrates that the broad signal is present in all investigated molecular size fractions and comprises on average three to four components of varying NMR peak line width (20 to 250 Hz). The stereoisomers myo- and scyllo-inositol hexakisphosphates (IP6) were also present across multiple molecular size ranges but were predominant in the 5-10 kDa fraction. The proportion of IP associated with large molecular size fractions >10 kDa was on average 23 % (SD=39 %) of total IP across all soils. These findings suggest that stabilisation of IP in soil includes processes associated with the organic phase

Determination of the spin density distribution in the organic conductor DMTM(TCNQ)2 with 13C magic angle spinning NMR

Solid state NMR/Biophysical Organic Chemistr

Tunnelling Crossover Networks for the Asymmetric TSP

Local optima networks are a compact representation of fitness landscapes that can be used for analysis and visualisation. This paper provides the first analysis of the Asymmetric Travelling Salesman Problem using local optima networks. These are generated by sampling the search space by recording the progress of an existing evolutionary algorithm based on the Generalised Asymmetric Partition Crossover. They are compared to networks sampled through the Chained Lin-Kernighan heuristic across 25 instances. Structural differences and similarities are identified, as well as examples where crossover smooths the landscape

Phosphorus species in sequentially extracted soil organic matter fractions

The majority of organic P (Porg) in soil is considered to be part of soil organic matter (SOM) associations, but its chemical nature is largely ‘unresolved’. In this study, we investigated the Porg composition in different SOM fractions of a Gleysol soil using the Humeomics sequential chemical fractionation (SCF) procedure combined with nuclear magnetic resonance (NMR) spectroscopy. In summary, SCF procedure with subsequent NaOH-EDTA extraction of the soil residue extracted a total of 1769 mg P/kgsoil compared to 1682 mg P/kgsoil of a single-step NaOH-EDTA extraction. Approximately 38 % of the extracted Porg was present in the form of the unresolved Porg pool, which was represented by one or two underlying broad signals in the phosphomonoester region of solution 31P NMR spectra. The SCF revealed that phosphomonoesters were recovered in each fraction: 47 % of the unresolved phosphomonoesters were associated with the SOM fraction released by breaking ester bonds (40 %) and ether bonds (7 %), whereas about 30 % of this unresolved Porg pool appeared in the SOM fraction closely associated with the soil mineral phase. Furthermore, the extractability of inositol phosphates (IP) was increased from 312 mg P/kgsoil to 534 mg P/kgsoil (factor 1.7) using the SCF procedure compared to a single-step NaOH-EDTA extraction. Previous studies have reported the presence of IP in molecular size fractions greater than 10 kDa. Our findings on the removal of IP with the fractionation of the SOM could explain the presence of IP in these large associations. We demonstrate that major pools of Porg are closely associated with SOM structures, comprising a diverse array of chemical species and bonding types. These results forward our understanding of Porg stabilisation, P transformation, and P cycling in terrestrial ecosystems towards an association point of view

Analysis of objectives relationships in multiobjective problems using trade-off region maps

Understanding the relationships between objectives in many-objective optimisation problems is desirable in order to develop more effective algorithms. We propose a techniquefor the analysis and visualisation of complex relationships between many (three or more) objectives. This technique looks at conflicting, harmonious and independent objectives relationships from different perspectives. To do that, it uses correlation, trade-off regions maps and scatter-plots in a four step approach. We apply the proposed technique to a set of instances of the well-known multiobjective multidimensional knapsack problem. The experimental results show that with the proposed technique we can identify local and complex relationships between objectives, trade-offs not derived from pairwise relationships, gaps in the fitness landscape, and regions of interest. Such information can be used to tailor the development of algorithms

The mechanism of the colour shift of astaxanthin in alpha-crustacyanin as investigated by C-13 MAS NMR and specific isotope enrichment

By selective isotope enrichment of astaxanthin, MAS NMR and semi-empirical modelling, ligand-protein interactions associated with the red shift in alpha-crustacyanin, the major blue astaxanthin binding carotenoprotein complex from the carapace of the lobster Homarus gammarus, have been analysed. C-13 Magic Angle Spinning (MAS) NMR spectra were obtained after reconstitution with astaxanthins labelled in the centre of the molecule or at the two keto groups. The MAS data reveal electrostatic polarizations of the conjugated chain. In addition, solid state NMR results for pure unlabelled astaxanthin can be compared with natural abundance C-13 MAS data for canthaxanthin and beta-carotene, to address the effect of the ring functionalities on the electronic properties of the polyene chain. Quantum chemical calculations were performed to reconcile the MAS data with one of several simple and straightforward mechanisms for the colour shift. The results point towards a colour shift mechanism in which the astaxanthin may be doubly charged, possibly by a double protonation of the two ring keto groups.Bio-organic SynthesisSolid state NMR/Biophysical Organic Chemistr

Behavior and Impact of Zirconium in the Soil–Plant System: Plant Uptake and Phytotoxicity

Because of the large number of sites they pollute, toxic metals that contaminate terrestrial ecosystems are increasingly of environmental and sanitary concern (Uzu et al. 2010, 2011; Shahid et al. 2011a, b, 2012a). Among such metals is zirconium (Zr), which has the atomic number 40 and is a transition metal that resembles titanium in physical and chemical properties (Zaccone et al. 2008). Zr is widely used in many chemical industry processes and in nuclear reactors (Sandoval et al. 2011; Kamal et al. 2011), owing to its useful properties like hardness, corrosion-resistance and permeable to neutrons (Mushtaq 2012). Hence, the recent increased use of Zr by industry, and the occurrence of the Chernobyl and Fukashima catastrophe have enhanced environmental levels in soil and waters (Yirchenko and Agapkina 1993; Mosulishvili et al. 1994 ; Kruglov et al. 1996)