In risk evaluation, the effect of mixtures of environmental chemicals on a common adverse outcome is of interest. However, due to the high dimensionality and inherent correlations among chemicals that occur together, the traditional methods (e.g. ordinary or logistic regression) are unsuitable. We extend and characterize a weighted quantile score (WQS) approach to estimating an index for a set of highly correlated components. In the case with environmental chemicals, we use the WQS to identify “bad actors” and estimate body burden. The accuracy of the WQS was evaluated through extensive simulation studies in terms of validity (ability of the WQS to select the correct components) and reliability (the variability of the estimated weights across bootstrap samples). The WQS demonstrated high validity and reliability in scenarios with relatively high correlations with an outcome and moderate breakdown in cases where the correlation with the outcome was relatively small compared to the pairwise correlations. In cases where components are independent, weights can be interpreted as association with the outcome relative to the other components. In cases with complex correlation patterns, weights are influenced by both importance with the outcome and the correlation structure. The WQS also showed improvements over ordinary regression and LASSO in the simulations performed. To conclude, an application of this method on the association between environmental chemicals, nutrition and liver toxicity, as measured by ALT (alanine amino-transferase) is presented. The application identifies environmental chemicals (PCBs, dioxins, furans and heavy metals) that are associated with an increase in ALT and a set of nutrients that are identified as non-chemical stressors due to an association with an increase in ALT.

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Orientador: Eduardo Miranda / Tese (doutorado) - Universidade Estadual de Campinas, Instituto de Fisica Gleb Wataghin / Made available in DSpace on 2018-10-31T13:24:18Z (GMT). No. of bitstreams: 1 HoyosNeto_JoseAbel_D.pdf: 1434769 bytes, checksum: 70acbb99e5c8d9636d4209b0919b56ca (MD5) Previous issue date: 2005 / Resumo: O propósito desse trabalho é estudar o papel da desordem em sistemas de spins fortemente interagentes de baixa dimensionalidade. Do ponto de vista teórico, cadeias de spin são extremamente atrativas por apresentarem uma nova física de baixas energias que vem da competição entre o ordenamento magnético e as .utuações quânticas. A introdução de desordem, onipresente no contexto experimental, é um elemento que pode desestabilizar as fases puras dando origem a uma nova física. Essa é a motivação principal do estudo de seu papel. Neste trabalho nós estudamos 4 sistemas de spins antiferromagnéticos desordenados:(i ) as escadas de spins-1/2 dos tipos 2 pernas e zig-zag, (ii ) as cadeias isotrópicas de spins SU(N), (iii ) a cadeia anisotrópica de spins SU(4), e (iv ) revisitamos a cadeia de spins-1/2. O estudo destes sistemas foi realizado aplicando generalizações da técnica do grupo de renormalização no espaço real para desordem forte. No caso do primeiro sistema, nós mostramos que as escadas de spins sempre renormalizam em cadeias de spins muito bem conhecidas. A escada de 2 pernas renormaliza para uma cadeia de spins-1/2 dimerizada antiferromagnética desordenada e, portanto, possui duas fases. Para dimerização forte ou equivalentemente desordem fraca, o sistema se encontra na fase de Haldane onde há um "gap" e a desordem é irrelevante. Para dimerização fraca ou equivalentemente desordem forte, o "gap" de Haldane se fecha e o sistema se encontra numa fase de Griffiths onde as quantidades termodinâmicas são controladas por um expoente não universal denominado expoente dinâmico z . Em contraste, a escada zig-zag renormaliza ou para uma cadeia de spins-1/2 antiferromagnética desordenada ou para uma cadeia de spins com acoplamentos ferro e antiferromagnéticos desordenada. Se a desordem e a frustração são suficientemente fracas, a escada renormaliza para a primeira cadeia, caso contrário esta pertence à mesma classe de universalidade da segunda. Além disso, relacionamos o expoente dinâmico da cadeia de spins com acoplamentos ferro e antiferromagnéticos com a distribuição de ponto fixo desses acoplamentos. Finalmente, através de argumentos simples, consideramos dizimações de acoplamentos correlacionados. Nesse caso, torna-se bem claro que a frustração é responsável pelo surgimento de acoplamentos ferromagnéticos que põem a escada na bacia de atração do ponto fixo das cadeias com acoplamentos ferro e antiferromagnéticos. Com relação à cadeia SU(N), desenvolvemos uma generalização do método do grupo de renormalização para desordem forte para uma cadeia isotrópica antiferromagnética de spins que pertencem à representações irredutíveis totalmente anti-simétricas do grupo SU(N), com N maior ou igual a 2. Conseguimos resolver as equações de fluxo analiticamente e descobrimos que essas cadeias pertencem a uma nova classe de universalidade cujos pontos fixos são de desordem infinita e, por tal motivo, nossos resultados se tornam assintoticamente exatos. Próximo a esses pontos fixos, os expoentes característicos são universais, i. e., independentes da desordem inicial da cadeia, e dependem somente do posto N do grupo de simetria. Devido às similaridades entre as regras de aglomeração de spins quando da dizimação de uma cadeia de spins com acoplamentos ferro e antiferromagnéticos e da dizimação da cadeia isotrópica de spins SU(N) no limite N ® µ , fomos capazes de calcular analiticamente, através de expansões de 1/N , a função correlação da primeira cadeia.Com relação à cadeia de spins SU(4), modificamos a generalização do método de grupo de renormalização para levar em conta a anisotropia dos acoplamentos. Conseguimos determinar o diagrama de fases através de cálculos analíticos e numéricos. Todos os pontos fixos encontrados são universais e de desordem infinita, entretanto, os expoentes característicos dependem de uma maneira não trivial da anisotropia do sistema. Por fim, revisitamos a cadeia de spins-1/2 antiferromagnética. Calculamos a amplitude da função de correlação média e a relacionamos com a amplitude da entropia de emaranhamento da mesma. Além disso, argumentamos em favor da universalidade dessas amplitudes / Abstract: The purpose of this thesis is the study of the role of quenched disorder in low-dimensional strongly interacting quantum spin systems. From the theoretical point of view, spin chains are extremely attractive due to their unconventional behavior that originates in the competition between magnetic ordering and quantum fluctuations. The introduction of disorder, ubiquitous in experimental realizations, is an element that can destabilize the clean phases giving rise to new physical behavior. That is the main motivation of this study. In this thesis, we study 4 random antiferromagnetic spin systems: (i ) the spin-1/2 two-leg and zigzag ladders, (ii ) the isotropic SU(N) spin chains, (iii ) the anisotropic SU(4) spin chain, and (iv ) we also revisit the spin-1/2 chain. For such a task, we use generalizations of the strong disorder real-space renormalization group method. Concerning the first systems, we show that the ladders are always renormalized to well-known spin chains. The two-leg ladder is renormalized to a random dimerized antiferromagnetic spin-1/2 chain, hence exhibiting two phases. For strong dimerization or equivalently weak disorder the system is in the gapful Haldane phase where disorder is irrelevant. Otherwise, the Haldane gap closes and the system is driven into a nonuniversal Griffiths phase, where the thermodynamical quantities are controled by the dynamical exponent z. In contrast, the zigzag ladder is renormalized either to a random antiferromagnetic spin-1/2 chain or to a random spin chain with both ferro- and antiferromagnetic couplings. If the randomness and frustration are sufficiently weak, the ladder is renormalized to the former chain, but otherwise it belongs to the same universality class of the latter one. In addition, we related the dynamical exponent of the ferro- and aniferromagnetic spin chain with its fixed point coupling constant distributions. Moreover, through simple qualitative arguments, we determined the phase diagram of the zigzag ladder with correlated disorder. That calculation clearly showed that frustration is responsible for the appearance of ferromagnetic couplings, which place the system in the basin of attraction of the fixed point of the ferro- and antiferromagnetic spin chains. With respect to theSU(N) spin chain, we developed a generalization of the strong-disorder renormalization group method to the case of an antiferromagnetic isotropic spin chain whose spins belong to the totally antisymmetric irreducible representations of the SU(N) group, with N greater than or equal to 2. We solved the flow equations analytically and found that such chains belong to a new universality class whose fixed point distributions are characterized by infinite disorder, rendering our results asymptotically exact. The characteristic exponents of these fixed points are universal, i. e., independent of the bare disorder, and depend only on the symmetry group rank. Due to the similarities of the spin clustering rules between the ferro- and antiferromagnetic spin chain and the isotropic SU(N) spin chain in the limit of N ® µ, we were able to analytically calcu- late, through a 1/N expansion, the mean correlation function of the former chain. In the case of the SU(4) spin chain, we modified the generalization of the renormalization group method to take into account the coupling anisotropy. We determined the phase diagram through analytical and numerical calculations. All fixed points found are universal and of infinite-randomness type. However, the characteristic exponents depend in a nontrivial fashion on the anisotropy. Finally, we revisited the antiferromagnetic spin-1/2 chain. We calculated the amplitude of the mean correlation function and related it with the amplitude of the entanglement entropy of the chain. In addition, we gave arguments in favor of the universality of these amplitudes / Doutorado / Física da Matéria Condensada / Doutor em Ciências

Ce travail de thèse présente un nouvel ordre magnétique dans l'énigmatique phase de pseudo-gap des cuprates supraconducteurs à haute température critique. L'étude des composés YBa2Cu3O6+δ, HgBa2CuO4+δ et La1.92Sr0.08CuO4 par diffusion élastique de neutrons polarisés a permis de mettre en évidence un paramètre d'ordre magnétique en dessous d'une température comparable à celle de l'ouverture du pseudo-gap de ces systèmes. Nous avons également montré pour la première fois l'existence dans la famille HgBa2CuO4+δ de deux modes collectifs magnétiques associés à la phase de pseudo-gap. Tous ces résultats indiquent qu'à l'ouverture du pseudo-gap est associée une vraie transition de phase, avec un paramètre d'ordre magnétique et une symétrie brisée: la symétrie par renversement du temps. Il est toutefois important de noter que la symétrie de translation du réseau est préservée: on parle alors d'ordre à Q=0. Dans le système YBa2Cu3O6+δ, nous avons établi que lorsque l'on s'approche du composé parent, ou lorsque l'on introduit des impuretés telles que du Zn, les fluctuations de spin incommensurables autour du vecteur d'onde antiferromagnétique (QAF) se développent au détriment du nouvel ordre à Q=0. De manière similaire, nous avons pu mettre en évidence une interaction entre l'instabilité magnétique autour de QAF et le nouvel ordre à Q=0 dans La1.92Sr0.08CuO4. L'ensemble de ces résultats apporte une pièce maitresse au puzzle que représente toujours la supraconductivité à haute température critique, malgré 25 ans de recherche.

<p>Using field theoretical methods models of strongly correlated electrons have been investigated. Application to electronic structure calculations has been made.</p><p>In this thesis an attempt is made to build a bridge between first-principle band structure calculations and a theory of systems with strongly correlated electrons, by making use of perturbation theory from the atomic limit. Analyzing the total non-relativistic Hamiltonian leads to the basic model of strongly correlated systems, the Hubbard-Anderson model. In this thesis these basic models have been tested. Conclusions on delocalization and many-body aspects have been extracted from the solutions. Specifically for the lanthanides a separation of the f-system into two subsystems has resolved the discrepancy between calculated equilibrium volumes and experimental ones. The calculations are done within the Hubbard-I approximation, where it is possible to define renormalized fermion operators. The calculation is a true many-body calculation.</p><p>Using perturbation theory a set of self consistent equations has been formulated, and solved, for praseodymium metal using the periodical Anderson model. The solution shows a self consistent decrease of the Hubbard U, and delocalization of the f-shell, when crucial parameters of the model are changed. The most salient feature of the models for strongly correlated electrons is the transfer of spectral weight from one energy region to another by adjusting pressure or other external parameters. The effects come from kinematic interactions that are important for strongly correlated systems.</p><p>Investigations of the degenerate Hubbard model applied to the metal to insulator transition has also been made. When the degeneracy is considered, the transition to the metallic state occurs at smaller Coulomb energies. </p><p>The validity of the Fermi liquid description for strongly correlated electrons has also been studied. The results show that the general behavior of the Fermi liquid state is quite robust.</p>

Using field theoretical methods models of strongly correlated electrons have been investigated. Application to electronic structure calculations has been made. In this thesis an attempt is made to build a bridge between first-principle band structure calculations and a theory of systems with strongly correlated electrons, by making use of perturbation theory from the atomic limit. Analyzing the total non-relativistic Hamiltonian leads to the basic model of strongly correlated systems, the Hubbard-Anderson model. In this thesis these basic models have been tested. Conclusions on delocalization and many-body aspects have been extracted from the solutions. Specifically for the lanthanides a separation of the f-system into two subsystems has resolved the discrepancy between calculated equilibrium volumes and experimental ones. The calculations are done within the Hubbard-I approximation, where it is possible to define renormalized fermion operators. The calculation is a true many-body calculation. Using perturbation theory a set of self consistent equations has been formulated, and solved, for praseodymium metal using the periodical Anderson model. The solution shows a self consistent decrease of the Hubbard U, and delocalization of the f-shell, when crucial parameters of the model are changed. The most salient feature of the models for strongly correlated electrons is the transfer of spectral weight from one energy region to another by adjusting pressure or other external parameters. The effects come from kinematic interactions that are important for strongly correlated systems. Investigations of the degenerate Hubbard model applied to the metal to insulator transition has also been made. When the degeneracy is considered, the transition to the metallic state occurs at smaller Coulomb energies. The validity of the Fermi liquid description for strongly correlated electrons has also been studied. The results show that the general behavior of the Fermi liquid state is quite robust.

Pollinator sharing in mixed species communities is expected to significantly contribute to mating patterns in contemporary populations but may also affect the evolutionary trajectory of traits associated with plant mating. In this thesis, I considered how the spring environment and pollinator sharing may contribute to the widespread convergence in traits among spring flowering species using comparative biology. The proposed correlation between a spring flowering phenology and white or light floral colour, fleshy fruits, woody growth forms and understory occupation is confirmed. In addition, I examined the effects of pollinator responses to community and population traits to determine the relative importance of inter- and intraspecific interactions in pollinator mediated reproductive success of a spring flowering species, Trillium grandiflorum. In this study, the reproductive success of T. grandiflorum was pollen limited. However, the magnitude of pollen limitation was influenced only by intraspecific density and varied independently of community diversity. The results of this thesis contribute significantly to our understanding of pollinator-mediated interactions in spring flowering communities but also highlight future avenues of investigation.

Correlated mutation analysis is an effective approach for predicting functional and structural residue interactions from protein multiple sequence alignments. A prediction pipeline over the Pfam database was developed to predict residue contacts within protein domains. Cross- reference with the PDB showed these contacts are spatially close. Furthermore, we found our predictions to be biochemically reasonable and correspond closely with known contact matrices. This large-scale search for coevolving regions within protein domains revealed that if two sites in an alignment covary, then neighboring sites in the alignment would also typically covary, resulting in clusters of covarying residues. The program PatchD was developed to measure the covariation between disconnected sequence clusters to reveal patch covariation. Patches that exhibited strong covariation identified multiple residues that were generally nearby in the protein structures, suggesting that the detection of covarying patches can be used in addition to traditional CMA approaches to reveal functional interaction partners.

Correlated mutation analysis is an effective approach for predicting functional and structural residue interactions from protein multiple sequence alignments. A prediction pipeline over the Pfam database was developed to predict residue contacts within protein domains. Cross- reference with the PDB showed these contacts are spatially close. Furthermore, we found our predictions to be biochemically reasonable and correspond closely with known contact matrices. This large-scale search for coevolving regions within protein domains revealed that if two sites in an alignment covary, then neighboring sites in the alignment would also typically covary, resulting in clusters of covarying residues. The program PatchD was developed to measure the covariation between disconnected sequence clusters to reveal patch covariation. Patches that exhibited strong covariation identified multiple residues that were generally nearby in the protein structures, suggesting that the detection of covarying patches can be used in addition to traditional CMA approaches to reveal functional interaction partners.

Pollinator sharing in mixed species communities is expected to significantly contribute to mating patterns in contemporary populations but may also affect the evolutionary trajectory of traits associated with plant mating. In this thesis, I considered how the spring environment and pollinator sharing may contribute to the widespread convergence in traits among spring flowering species using comparative biology. The proposed correlation between a spring flowering phenology and white or light floral colour, fleshy fruits, woody growth forms and understory occupation is confirmed. In addition, I examined the effects of pollinator responses to community and population traits to determine the relative importance of inter- and intraspecific interactions in pollinator mediated reproductive success of a spring flowering species, Trillium grandiflorum. In this study, the reproductive success of T. grandiflorum was pollen limited. However, the magnitude of pollen limitation was influenced only by intraspecific density and varied independently of community diversity. The results of this thesis contribute significantly to our understanding of pollinator-mediated interactions in spring flowering communities but also highlight future avenues of investigation.