Quantum Effects in the Spin Dynamics of the Linear Heisenberg Antiferromagnet

We present an approximate analytic expression for the dynamical spin correlation function of the S=1/2 linear Heisenberg antiferromagnet at T=0. The basis for our approach is that in zero field the spectrum is dominated by a double continuum [in (q,ω) ‐space] of triplet spin waveexcitations. The S=1/2 integrated intensity agrees very well with recent neutron scattering results on CPC, unlike the corresponding classical intensity. Moreover, the S=1/2 spectral weight function shows increasing asymmetry as q→π, a quantum effect, observable in more recent neutron scattering data. In non‐zero magnetic field, there exist two, partly overlapping, double continua, each giving rise to a peak situated at the lower boundary. The (zz component of) spectral weight function therefore has a double‐peaked structure, as observed experimentally. Theory and experiment are in apparent agreement concerning the energy difference between the peaks

Quantum Spin Dynamics of the Antiferromagnetic Linear Chain in Zero and Nonzero Magnetic Field

Spin-dynamical calculations on one-dimensional systems have relied heavily on classical (s = ∞) theories, despite abundant evidence that quantum effects can be extremely important at low temperatures. We present a new approach to the spin dynamics of the one-dimensional isotropic s=½ Heisenberg antiferromagnetic (HB AF) which does not involve the many-body techniques usually employed. It is based on analytic Bethe ansatz calculations of excitation energies and densities of states combined with finite-chain calculations of matrix elements. An important feature of our method is the use of rigorous selection rules and the introduction of new selection rules, which are valid for macroscopic systems in a magnetic field. We show that in zero field the dynamical two-spin correlation function Sμμ(q,ω) at T = 0 is governed by a two-parameter continuum of spin-wave-type excitations. In nonzero field, the longitudinal component Szz(q,ω) and the transverse components Sxx(q,ω) ≡ Syy(q,ω) behave quite differently because they are dominated by different continua of excitations. The former is characterized by a lowest excitation branch with a zero-frequency mode moving from the zone boundary (q = π) towards the zone center (q = 0) as the field increases, whereas the latter is characterized by a lowest branch with a zero frequency mode moving from q = 0 to π with increasing field. The first part of our work features an approximate analytic expression for Sμμ(q,ω) at zero temperature and in zero field. Although our expression is not rigorous, exact sum rules are violated only by a small amount, and good agreement exists with the few known exact results. Our studies are extended to nonzero temperatures by placing major reliance on exact finite-chain calculations. Our work was stimulated by recent neutron scattering experiments and is oriented towards experimental comparisons. Our result for the s=½ integrated intensity is in much better agreement with neutron scattering data on CuCl2·2N(C5D5) (CPC) than the corresponding semiclassical result. Moreover, the spectral-weight distribution in Sμμ(q,ω) shows increasing asymmetry as q→π, a quantum effect, again in agreement with more recent neutron scattering data. The second part of our work deals with the effects of an applied magnetic field. We extend the analytic work of Ishimura and Shiba to obtain expressions for the energies and densities of states of the various excitation continua. It is shown that these continua are expected to give rise to multiple structures in the scattering intensity. Our results appear to be in quantitative agreement with preliminary results of a neutron study in CPC in a field of 70 kOe, revealing anomalous scattering intensity peaks. Our results repeatedly demonstrate the inadequacy of classical spin-wave theory for this problem. They call for additional experimental studies on quasi-one-dimensional antiferromagnets to examine other unusual and interesting phenomena predicted by our approach

Magnetic Field Effects on the Spin Dynamics of the Linear Spin-1/2 Heisenberg Antiferromagnet

We present a new approach to the low temperature dynamics of a quantum Heisenberg antiferromagnetic chain, which employs a combination of techniques: exact finite chain calculations; exact Bethe Ansatz calculations; and exact sum rules and selection rules. A striking property of the selection rules is that the contribution of several classes of states to the dynamics in non-zero field for finite systems is shown to vanish in the thermodynamic limit. Many novel quantum field-dependent effects appear such as soft modes, and multiple peak structure in the structure factor, which should be experimentally observable

Quantum Spin Chains

Serious scientific interest in one-dimensional (1-D) physics arose in the early 1960’s. This interest was stimulated by exact as well as accurate numerical solutions to a variety of quantum spin chain problems [1]. The potential relevance of such solutions to real experimental systems was first demonstrated by Griffiths [2] in conjunction with workers at the Kamerlingh Onnes Laboratorium, Leiden. Theory and experiment were shown to be in excellent agreement for a naturally quasi-1-D Heisenberg spin 1/2 antiferromagnet, copper tetrammine sulphate [Cu(NH3)4SO4·H2O]. Further stimulus to the new field of quasi-1-D magnetism was provided by an annotated collection of reprinted papers on a variety of 1-D model systems, including lattice gases, dynamical disordered crystal lattices, many-fermion gases (electron gases) as well as magnets. The collection appeared in book form, and remains today an important introduction to 1-D theory [3]

Simulation of crack propagation in alumina with ab-initio based polarizable force field

We present an effective atomic interaction potential for crystalline alpha-Al2O3 generated by the program potfit. The Wolf direct, pairwise summation method with spherical truncation is used for electrostatic interactions. The polarizability of oxygen atoms is included by use of the Tangney-Scandolo interatomic force field approach. The potential is optimized to reproduce the forces, energies and stresses in relaxed and strained configurations as well as {0001}, {10-10} and {11-20} surfaces of Al2O3. Details of the force field generation are given, and its validation is demonstrated. We apply the developed potential to investigate crack propagation in alpha-Al2O3 single crystals.Comment: 8 pages, 5 figure

High-resolution observations of gas and dust around Mira using ALMA and SPHERE/ZIMPOL

The outflows of oxygen-rich asymptotic giant branch (AGB) stars are thought to be driven by radiation pressure due to the scattering of photons on relatively large grains, with sizes of tenths of microns. The details of the formation of dust in the extended atmospheres of these stars and, therefore, the mass-loss process, is still not well understood. Aims. We aim to constrain the distribution of the gas and the composition and properties of the dust grains that form in the inner circumstellar environment of the archetypal Mira variable o Cet. Methods. We obtained quasi-simultaneous observations using ALMA and SPHERE/ZIMPOL on the Very Large Telescope (VLT) to probe the distribution of gas and large dust grains, respectively. Results. The polarized light images show dust grains around Mira A, but also around the companion, Mira B, and a dust trail that connects the two sources. The ALMA observations show that dust around Mira A is contained in a high-gas-density region with a significant fraction of the grains that produce the polarized light located at the edge of this region. Hydrodynamical and wind-driving models show that dust grains form efficiently behind shock fronts caused by stellar pulsation or convective motions. The distance at which we observe the density decline (a few tens of au) is, however, significantly larger than expected for stellar-pulsation-induced shocks. Other possibilities for creating the high-gas-density region are a recent change in the mass-loss rate of Mira A or interactions with Mira B. We are not able to determine which of these scenarios is correct. We constrained the gas density, temperature, and velocity within a few stellar radii from the star by modelling the CO v = 1, J = 3-2 line. We find a mass (~3.8 \ub1 1.3) 7 104 M to be contained between the stellar millimetre photosphere, R338 GHz, and 4 R338 GHz. Our best-fit models with lower masses also reproduce the 13CO v = 0, J = 3-2 line emission from this region well. We find TiO2 and AlO abundances corresponding to 4.5% and <0.1% of the total titanium and aluminium expected for a gas with solar composition. The low abundance of AlO allows for a scenario in which Al depletion into dust happens already very close to the star, as expected from thermal dust emission observations and theoretical calculations of Mira variables. The relatively large abundance of aluminium for a gas with solar composition allows us to constrain the presence of aluminium oxide grains based on the scattered light observations and on the gas densities we obtain. These models imply that aluminium oxide grains could account for a significant fraction of the total aluminium atoms in this region only if the grains have sizes 0.02 μm. This is an order of magnitude smaller than the maximum sizes predicted by dust-formation and wind-driving models. Conclusions. The study we present highlights the importance of coordinated observations using different instruments to advance our understanding of dust nucleation, dust growth, and wind driving in AGB stars

Spectral library search for improved TMTpro labelled peptide assignment in human plasma proteomics

Funding Information: This work was supported by a research grant from the Danish Cardiovascular Academy, which is funded by the Novo Nordisk Foundation, grant number NNF20SA0067242 and the Danish Heart Foundation. Publisher Copyright: © 2023 The Authors. Proteomics published by Wiley-VCH GmbH.Clinical biomarker discovery is often based on the analysis of human plasma samples. However, the high dynamic range and complexity of plasma pose significant challenges to mass spectrometry-based proteomics. Current methods for improving protein identifications require laborious pre-analytical sample preparation. In this study, we developed and evaluated a TMTpro-specific spectral library for improved protein identification in human plasma proteomics. The library was constructed by LC-MS/MS analysis of highly fractionated TMTpro-tagged human plasma, human cell lysates, and relevant arterial tissues. The library was curated using several quality filters to ensure reliable peptide identifications. Our results show that spectral library searching using the TMTpro spectral library improves the identification of proteins in plasma samples compared to conventional sequence database searching. Protein identifications made by the spectral library search engine demonstrated a high degree of complementarity with the sequence database search engine, indicating the feasibility of increasing the number of protein identifications without additional pre-analytical sample preparation. The TMTpro-specific spectral library provides a resource for future plasma proteomics research and optimization of search algorithms for greater accuracy and speed in protein identifications in human plasma proteomics, and is made publicly available to the research community via ProteomeXchange with identifier PXD042546.publishersversionepub_ahead_of_prin

The usefulness of twenty-four molecular markers in predicting treatment outcome with combination therapy of amodiaquine plus sulphadoxine-pyrimethamine against falciparum malaria in Papua New Guinea

<p>Abstract</p> <p>Background</p> <p>In Papua New Guinea (PNG), combination therapy with amodiaquine (AQ) or chloroquine (CQ) plus sulphadoxine-pyrimethamine (SP) was introduced as first-line treatment against uncomplicated malaria in 2000.</p> <p>Methods</p> <p>We assessed <it>in vivo </it>treatment failure rates with AQ+SP in two different areas in PNG and twenty-four molecular drug resistance markers of <it>Plasmodium falciparum </it>were characterized in pre-treatment samples. The aim of the study was to investigate the association between infecting genotype and treatment response in order to identify useful predictors of treatment failure with AQ+SP.</p> <p>Results</p> <p>In 2004, Day-28 treatment failure rates for AQ+SP were 29% in the Karimui and 19% in the South Wosera area, respectively. The strongest independent predictors for treatment failure with AQ+SP were <it>pfmdr1 </it>N86Y (OR = 7.87, <it>p </it>< 0.01) and <it>pfdhps </it>A437G (OR = 3.44, <it>p </it>< 0.01). Mutations found in CQ/AQ related markers <it>pfcrt </it>K76T, A220S, N326D, and I356L did not help to increase the predictive value, the most likely reason being that these mutations reached almost fixed levels. Though mutations in SP related markers <it>pfdhfr </it>S108N and C59R were not associated with treatment failure, they increased the predictive value of <it>pfdhps </it>A437G. The difference in treatment failure rate in the two sites was reflected in the corresponding genetic profile of the parasite populations, with significant differences seen in the allele frequencies of mutant <it>pfmdr1 </it>N86Y, <it>pfmdr1 </it>Y184F, <it>pfcrt </it>A220S, and <it>pfdhps </it>A437G.</p> <p>Conclusion</p> <p>The study provides evidence for high levels of resistance to the combination regimen of AQ+SP in PNG and indicates which of the many molecular markers analysed are useful for the monitoring of parasite resistance to combinations with AQ+SP.</p

Meta-Analysis of MS-Based Proteomics Studies Indicates Interferon Regulatory Factor 4 and Nucleobindin1 as Potential Prognostic and Drug Resistance Biomarkers in Diffuse Large B Cell Lymphoma

Funding: Rune Matthiesen is supported by Fundação para a Ciência e a Tecnologia (CEEC position, 2019–2025 investigator). This article is a Fiigureresult of the projects (iNOVA4Health— UIDB/04462/2020), supported by Lisboa Portugal Regional Operational Programme (Lisboa2020), under the PORTUGAL 2020 Partnership Agreement, through the European Regional Development Fund (ERDF). This work is also funded by FEDER funds through the COMPETE 2020 Programme and National Funds through FCT—Portuguese Foundation for Science and Technology under the project numbers: PTDC/BTM-TEC/30087/2017 and PTDC/BTM-TEC/30088/2017.The prognosis of diffuse large B cell lymphoma (DLBCL) is inaccurately predicted using clinical features and immunohistochemistry (IHC) algorithms. Nomination of a panel of molecules as the target for therapy and predicting prognosis in DLBCL is challenging because of the divergences in the results of molecular studies. Mass spectrometry (MS)-based proteomics in the clinic represents an analytical tool with the potential to improve DLBCL diagnosis and prognosis. Previous proteomics studies using MS-based proteomics identified a wide range of proteins. To achieve a consensus, we reviewed MS-based proteomics studies and extracted the most consistently significantly dysregulated proteins. These proteins were then further explored by analyzing data from other omics fields. Among all significantly regulated proteins, interferon regulatory factor 4 (IRF4) was identified as a potential target by proteomics, genomics, and IHC. Moreover, annexinA5 (ANXA5) and nucleobindin1 (NUCB1) were two of the most up-regulated proteins identified in MS studies. Functional enrichment analysis identified the light zone reactions of the germinal center (LZ-GC) together with cytoskeleton locomotion functions as enriched based on consistent, significantly dysregulated proteins. In this study, we suggest IRF4 and NUCB1 proteins as potential biomarkers that deserve further investigation in the field of DLBCL sub-classification and prognosis.publishersversionpublishe

Assessment of a Large-Scale Unbiased Malignant Pleural Effusion Proteomics Study of a Real-Life Cohort

Funding Information: R.M. is supported by Fundação para a Ciência e a Tecnologia (CEEC position, 2019–2025 investigator). This article is a result of the projects (iNOVA4Health—UIDB/04462/2020), supported by Lisboa Portugal Regional Operational Programme (Lisboa2020), under the PORTUGAL 2020 Partnership Agreement, through the European Regional Development Fund (ERDF). This work is also funded by FEDER funds through the COMPETE 2020 Programme and National Funds through FCT—Portuguese Foundation for Science and Technology under the projects number PTDC/BTM-TEC/30087/2017 and PTDC/BTM-TEC/30088/2017. Publisher Copyright: © 2022 by the authors.Background: Pleural effusion (PE) is common in advanced-stage lung cancer patients and is related to poor prognosis. Identification of cancer cells is the standard method for the diagnosis of a malignant PE (MPE). However, it only has moderate sensitivity. Thus, more sensitive diagnostic tools are urgently needed. Methods: The present study aimed to discover potential protein targets to distinguish malignant pleural effusion (MPE) from other non-malignant pathologies. We have collected PE from 97 patients to explore PE proteomes by applying state-of-the-art liquid chromatography-mass spectrometry (LC-MS) to identify potential biomarkers that correlate with immunohistochemistry assessment of tumor biopsy or with survival data. Functional analyses were performed to elucidate functional differences in PE proteins in malignant and benign samples. Results were integrated into a clinical risk prediction model to identify likely malignant cases. Sensitivity, specificity, and negative predictive value were calculated. Results: In total, 1689 individual proteins were identified by MS-based proteomics analysis of the 97 PE samples, of which 35 were diagnosed as malignant. A comparison between MPE and benign PE (BPE) identified 58 differential regulated proteins after correction of the p-values for multiple testing. Furthermore, functional analysis revealed an up-regulation of matrix intermediate filaments and cellular movement-related proteins. Additionally, gene ontology analysis identified the involvement of metabolic pathways such as glycolysis/gluconeogenesis, pyruvate metabolism and cysteine and methionine metabolism. Conclusion: This study demonstrated a partial least squares regression model with an area under the curve of 98 and an accuracy of 0.92 when evaluated on the holdout test data set. Furthermore, highly significant survival markers were identified (e.g., PSME1 with a log-rank of 1.68 × 10−6).publishersversionpublishe