Miracle-dz/UniFAR-FTUs huggingface dataset:
Singlet Generation from Triplet Excitons in Fluorescent Organic Light-Emitting Diodes

A potential major drawback with organic light-emitting devices, (OLEDs) is the limit of 25% singlet exciton production through spin-dependent charge recombination. Recent device results, however, show that this limit does not hold and far higher efficiencies can be achieved in purely fluorescent-based systems (Wohlgenannt et al. (2001), Dhoot et al. (2002), Lin et al. (2003), Wilson et al. (2001), Cao et al. (1999), Baldo et al. (1999), and Kim et al. (2000)). Thus, the question arises; is recombination spin dependent (Tandon et al. (2003)) or are singlet excitons generated in secondary processes? Direct measurement of the singlet generation rate in working devices of 44% has been shown (Rothe et al. (2006)), which have been verified as being part due to direct singlets formed on recombination and part from triplet fusion, singlets produced during triplet annihilation (Kondakov et al. (2009), King et al. (2011), and Zhang and Forrest (2012)). Here, the various routes by which triplet excitons can generate singlet states are discussed and their relative contributions to the overall electroluminescence yield are given. The materials requirements to obtain maximum singlet production from triplet states are discussed. These triplet contributions can give very high device yields for fluorescent emitters, which in the case of blue devices can be highly advantageous. Further, new devices architectures open up which are simple and have intrinsically low turn on voltages, ideal for large-area OLED lighting applications.
Metabolite profiling of a NIST Standard Reference Material for human plasma (SRM 1950): GC-MS, LC-MS, NMR, and clinical laboratory analyses, libraries, and web-based resources.

Recent progress in metabolomics and the development of increasingly sensitive analytical techniques have renewed interest in global profiling, i.e., semiquantitative monitoring of all chemical constituents of biological fluids. In this work, we have performed global profiling of NIST SRM 1950, "Metabolites in Human Plasma", using GC-MS, LC-MS, and NMR. Metabolome coverage, difficulties, and reproducibility of the experiments on each platform are discussed. A total of 353 metabolites have been identified in this material. GC-MS provides 65 unique identifications, and most of the identifications from NMR overlap with the LC-MS identifications, except for some small sugars that are not directly found by LC-MS. Also, repeatability and intermediate precision analyses show that the SRM 1950 profiling is reproducible enough to consider this material as a good choice to distinguish between analytical and biological variability. Clinical laboratory data shows that most results are within the reference ranges for each assay. In-house computational tools have been developed or modified for MS data processing and interactive web display. All data and programs are freely available online at http://peptide.nist. gov/ and http://srmd.nist. gov/ .
A fusion PET–MRI system with a high‐resolution research tomograph‐PET and ultra‐high field 7.0 T‐MRI for the molecular‐genetic imaging of the brain

We have developed a positron emission tomography (PET) and magnetic resonance imaging (MRI) fusion system for the molecular‐genetic imaging (MGI) of the in vivo human brain using two high‐end imaging devices: the HRRT‐PET, a high‐resolution research tomograph dedicated to brain imaging on the molecular level, and the 7.0 T‐MRI, an ultra‐high field version used for morphological imaging. HRRT‐PET delivers high‐resolution molecular imaging with a resolution down to 2.5 mm full width at half maximum (FWHM), which allows us to observe the brain's molecular changes using the specific reporter genes and probes. On the other front, the 7.0 T‐MRI, with submillimeter resolution images of the cortical areas down to 250 μm, allows us to visualize the fine details of the brainstem areas as well as the many cortical and subcortical areas. The new PET–MRI fusion imaging system will provide many answers to the questions on neurological diseases as well as cognitive neurosciences. Some examples of the answers are the quantitative visualization of neuronal functions by clear molecular and genetic bases, as well as diagnoses of many neurological diseases such as Parkinson's and Alzheimer's. The salient point of molecular‐genetic imaging and diagnosis is the fact that they precede the morphological manifestations, and hence, the early and specific diagnosis of certain diseases, such as cancers.
Quantification of Thyroxine and 3,5,3′-Triiodo-Thyronine in Human and Animal Hearts by a Novel Liquid Chromatography-Tandem Mass Spectrometry Method

Abstract Assaying tissue T3 and T4 would provide important information in experimental and clinical investigations. A novel method to determine tissue T3 and T4 by HPLC coupled to mass spectrometry is described. The major difference vs. previously described methods lies in the addition of a derivatization step, that is, to convert T3 and T4 into the corresponding butyl esters. The yield of esterification was ̴ 100% for T3 and 80% for T4. The assay was linear (r>0.99) in the range of 0.2–50 ng/ml, accuracy was in the order of 70–75%, and the minimum tissue amount needed was in the order of 50 mg, that is, about one order of magnitude lower than observed with the same equipment (AB Sciex API 4000 triple quadrupole mass spectrometer) if derivatization was omitted. The method allowed detection of T3 and T4 in human left ventricle biopsies yielding concentrations of 1.51±0.16 and 5.94±0.63 pmol/g, respectively. In rats treated with different dosages of exogenous T3 or T4, good correlations (r>0.90) between plasma and myocardial T3 and T4 concentrations were observed, although in specific subsets different plasma T4 concentrations were not associated with different tissue content in T4. We conclude that this method could provide a novel insight into the relationship between plasma and tissue thyroid hormone levels.
A Review of Simulation Modelling Approaches Used for the Spread of Zoonotic Influenza Viruses in Animal and Human Populations

Increasing incidences of emerging and re‐emerging diseases that are mostly zoonotic (e.g. severe acute respiratory syndrome, avian influenza H5N1, pandemic influenza) has led to the need for a multidisciplinary approach to tackling these threats to public and animal health. Accordingly, a global movement of ‘One‐Health/One‐Medicine’ has been launched to foster collaborative efforts amongst animal and human health officials and researchers to address these problems. Historical evidence points to the fact that pandemics caused by influenza A viruses remain a major zoonotic threat to mankind. Recently, a range of mathematical and computer simulation modelling methods and tools have increasingly been applied to improve our understanding of disease transmission dynamics, contingency planning and to support policy decisions on disease outbreak management. This review provides an overview of methods, approaches and software used for modelling the spread of zoonotic influenza viruses in animals and humans, particularly those related to the animal‐human interface. Modelling parameters used in these studies are summarized to provide references for future work. This review highlights the limited application of modelling research to influenza in animals and at the animal‐human interface, in marked contrast to the large volume of its research in human populations. Although swine are widely recognized as a potential host for generating novel influenza viruses, and that some of these viruses, including pandemic influenza A/H1N1 2009, have been shown to be readily transmissible between humans and swine, only one study was found related to the modelling of influenza spread at the swine‐human interface. Significant gaps in the knowledge of frequency of novel viral strains evolution in pigs, farm‐level natural history of influenza infection, incidences of influenza transmission between farms and between swine and humans are clearly evident. Therefore, there is a need to direct additional research to the study of influenza transmission dynamics in animals and at the animal‐human interface.
Serotypes of Salmonella Isolated from Faeces of Patients with Acute Diarrhoea in Gwangju Area, Korea, During 2000–2009

The purpose of this study was to determine the changing pattern of Salmonella serotypes causing acute diarrhoea in humans in Gwangju area, Korea, during 2000–2009. A total of 596 Salmonella isolated from culture of 29 896 faecal samples of patients with acute diarrhoea were included in this study. Faecal samples were collected from local hospitals and clinics in Gwangju area during January 2000–December 2009. The mean annual frequency of isolates for the 10 years was 2.0% (range, 0.9–6.0). The isolates were serologically classified into 43 different serotypes. The 10 most common serotypes were Salmonella Enteritidis (47.9%), S. Typhimurium (20.4%), S. Braenderup (3.2%), S. Montevideo (2.9%), S. Paratyphi B (2.9%), S. London (2.3%), S. Bardo (1.7%), S. Virchow (1.7%), S. Infantis (1.5%) and S. Typhi (1.5%), accounting for 86% of all the isolates. Temporal variations were observed in the distribution of different Salmonella serotypes over the years, and only S. Enteritidis and S. Typhimurium were persistent throughout the study period. Although age specificity varied with serotypes, Salmonella was isolated most frequently from children below 5 years of age (179/596, 30.0%). A seasonal trend was apparent, and the highest rates were found in the summer months. This is the first report of the annual frequency of isolation of Salmonella serotypes, and seasonal and age‐specific patterns of salmonellosis in humans in Gwangju area, Korea, over a decade‐long period.
Proteomic response to iron deficiency in tomato root

To know the root adjustment in response to iron deficiency, differentially displayed proteins in tomato roots of wild type and its iron uptake inefficient mutant T3238fer were analyzed by 2‐DE and MALDI‐TOF MS‐based proteomic method under iron sufficiency and deficiency. Ninety‐seven proteins were identified, 63 of them were classified in various metabolic pathways. About 40 proteins involved in starch degradation, TCA and ascorbate cycles were upregulated under iron deficiency and grouped in a network together with glycolysis, whereas proteins for fructose metabolism were decreased. Proteins involved in methionine synthesis, cell wall synthesis, mitochondria ATP synthesis, vacuole ATPase, HSP70/90, etc. also revealed enhanced expression under iron deficiency, while proteins about redox homeostasis, transcription factors, kinases, etc. showed diversified changes. The responses are closely associated with energy metabolism, organic acid formation, root morphological change, redox and sulfur homeostasis, and signal transduction, which enhance iron uptake, reutilization and other adaptive changes. Most of the proteins affected by iron deficiency and fer mutation showed similar effect on individual proteins or pathways, but the independent function of FER to iron deficiency were statistically indicated.
A simple and highly successful C‐terminal sequence analysis of proteins by mass spectrometry

A simple and efficient method for C‐terminal sequencing of proteins has long been pursued because it would provide substantial information for identifying the covalent structure, including post‐translational modifications. However, there are still significant impediments to both direct sequencing from C termini of proteins and specific isolation of C‐terminal peptides from proteins. We describe here a highly successful, de novo C‐terminal sequencing method of proteins by employing succinimidyloxycarbonylmethyl tris (2,4,6‐trimethoxyphenyl) phosphonium bromide and mass spectrometry.
Matrix layer sample preparation: An improved MALDI‐MS peptide analysis method for proteomic studies

The analytical performance of MALDI‐MS is highly influenced by sample preparation and the choice of matrix. Here we present an improved MALDI‐MS sample preparation method for peptide mass mapping and peptide analysis, based on the use of the 2,5‐dihydroxybenzoic acid matrix and prestructured sample supports, termed: matrix layer (ML). This sample preparation is easy to use and results in a rapid automated MALDI‐MS and MS/MS with high quality spectra acquisition. The between‐spot variation was investigated using standard peptides and statistical treatment of data confirmed the improvement gained with the ML method. Furthermore, the sample preparation method proved to be highly sensitive, in the lower‐attomole range for peptides, and we improved the performance of MALDI‐MS/MS for characterization of phosphopeptides as well. The method is versatile for the routine analysis of in‐gel tryptic digests thereby allowing for an improved protein sequence coverage. Furthermore, reliable protein identification can be achieved without the need of desalting sample preparation. We demonstrate the performance and the robustness of our method using commercially available reference proteins and automated MS and MS/MS analyses of in‐gel digests from lung tissue lysate proteins separated by 2‐DE.
Improvements of TArgeted multiplex mass spectrometry IMaging

MALDI mass spectrometers have become popular tools for imaging histological sections. Currently this technology is primarily used for imaging naturally occurring molecules. Here we report on the improvement of TArgeted multiplex MS IMaging (TAMSIM) technology. For TAMSIM we attach photocleavable mass tags to antibodies. Staining histological sections is done analogously to standard immunohistochemical procedures with chemiluminescent or fluorescent detection with the sole difference that multiple antibodies each with a distinct mass tag are used in a single reaction. Mass tags are released from their respective antibodies by a laser pulse at 355 nm without added matrix. After scanning, MS images are created for each tag mass. The enhancements of TAMSIM presented here relate to four elements, the use of an improved generation of tags, their conjugation directly to primary antibodies, the comparison of fresh frozen sections with paraffin embedded ones for the TAMSIM imaging technology and finally, the increase of multiplex detection. Sections of healthy human pancreatic tissue were imaged to visualize different specific biomarkers (synaptophysin, chromogranin, insulin, calcitonin, somatostatin) in neuroendocrine cells of Langerhans islets. The aim was to localize these biomarkers on the tissue sections simultaneously.
Extended‐Spectrum β‐lactam Resistance in the Enteric Flora of Patients at a Tertiary Care Medical Centre

The dissemination of Enterobacteriaceae expressing resistance to extended‐spectrum cephalosporins, which are therapeutically used in both human and veterinary medicine, is of critical concern. The normal commensal flora of food animals may serve as an important reservoir for the zoonotic food‐borne transmission of Enterobacteriaceae harbouring β‐lactam resistance. We hypothesized that the predominant AmpC and ESBL genes reported in US livestock and fresh retail meat products, blaCMY‐2 and blaCTX‐M, would also be predominant in human enteric flora. We recovered enteric flora from a convenience sample of patients included in a large tertiary medical centre's Clostridium difficile surveillance programme to screen for and estimate the frequency of carriage of AmpC and ESBL resistance genes. In‐ and outpatient diarrhoeic submissions (n = 692) received for C. difficile testing at the medical centre's clinical diagnostic laboratory from July to December, 2013, were included. Aliquoted to a transport swab, each submission was inoculated to MacConkey broth with cefotaxime, incubated at 37°C and then inoculated to MacConkey agars supplemented with cefoxitin and cefepime to select for the AmpC and ESBL phenotypes, with blaCMY and blaCTX‐M genotypes confirmed by PCR and sequencing. From the 692 diarrhoeic submissions, our selective culture yielded 184 isolates (26.6%) with reduced susceptibility to cefotaxime. Of these, 46 (6.7%) samples harboured commensal isolates carrying the AmpC blaCMY. Another 21 (3.0%) samples produced isolates harbouring the ESBL blaCTX‐M: 19 carrying CTX‐M‐15 and 2 with CTX‐M‐27. Our results indicate that β‐lactam resistance genes likely acquired through zoonotic food‐borne transmission are present in the enteric flora of this hospital‐associated population at lower levels than reported in livestock and fresh food products.
Quantitative phosphoproteomics – an emerging key technology in signal‐transduction research

Protein phosphorylation is the most important type of reversible post‐translational modification involved in the regulation of cellular signal‐transduction processes. In addition to controlling normal cellular physiology on the molecular level, perturbations of phosphorylation‐based signaling networks and cascades have been implicated in the onset and progression of various human diseases. Recent advances in mass spectrometry‐based proteomics helped to overcome many of the previous limitations in protein phosphorylation analysis. Improved isotope labeling and phosphopeptide enrichment strategies in conjunction with more powerful mass spectrometers and advances in data analysis have been integrated in highly efficient phosphoproteomics workflows, which are capable of monitoring up to several thousands of site‐specific phosphorylation events within one large‐scale analysis. Combined with ongoing efforts to define kinase‐substrate relationships in intact cells, these major achievements have considerable potential to assess phosphorylation‐based signaling networks on a system‐wide scale. Here, we provide an overview of these exciting developments and their potential to transform signal‐transduction research into a technology‐driven, high‐throughput science.
Mechanisms of real-time, proximal sample processing during ambient ionization mass spectrometry.

ion. It has also been postulated that compounds can undergo direct Penning ionization with excited plasma species such as helium metastable atoms. Different classes of analytes will preferentially ionize through different mechanisms. For instance, many polar analytes will produce spectra consisting of strictly protonated molecular ions, MH + , indicating they undergo proton-transfer ionization, whereas nonpolar species, such as polycyclic aromatic hydrocarbons (PAHs), yield odd-electron molecular ions, M +· . In addition, sufficiently electronegative molecules, including halogenated or nitrated compounds, preferentially form negative ions through the Page 33 of 61 ACS Paragon Plus Environment Analytical Chemistry 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 34 mechanisms. In general, the observed ions and ionization pathways have been demonstrated to be similar to APCI and atmospheric-pressure photoionization. 163,164 Because these ionization processes rely on the formation of reagent species, differences in ionization with different plasmas can be extrapolated from background reagent-ion spectra. The DART source is an indirect plasma source which also filters any electrons and ions from the stream resulting in mostly lower energy reagent ions such as protonated water clusters, (H2O)nH + , and negative oxygen ions, O2 . 136 It was also shown that the reagent ions from DART could be altered by considerably changing source parameters, such as gas temperature and filter-electrode potentials. 165,166 In comparison, the quasidirect plasmas yield an abundance of higher-energy charge-transfer species, including N2 + , O2 + , and NO3 . 137,138 The higher energy FAPA discharge is capable of producing a significant amount of NO + . 149 The direct plasma methods can be capable of providing even higher energy reagent species, to the point where EI-like fragmentation spectra can
Novel functional profiling approach combining reverse phase protein microarrays and human 3‐D ex vivo tissue cultures: Expression of apoptosis‐related proteins in human colon cancer

Cancer is caused by a complex pattern of molecular perturbations. To understand the biology of cancer, it is thus important to look at the activation state of key proteins and signaling networks. The limited amount of available sample material from patients and the complexity of protein expression patterns make the use of traditional protein analysis methods particularly difficult. In addition, the only approach that is currently available for performing functional studies is the use of serial biopsies, which is limited by ethical constraints and patient acceptance. The goal of this work was to establish a 3‐D ex vivo culture technique in combination with reverse‐phase protein microarrays (RPPM) as a novel experimental tool for use in cancer research. The RPPM platform allows the parallel profiling of large numbers of protein analytes to determine their relative abundance and activation level. Cancer tissue and the respective corresponding normal tissue controls from patients with colorectal cancer were cultured ex vivo. At various time points, the cultured samples were processed into lysates and analyzed on RPPM to assess the expression of carcinoembryonic antigen (CEA) and 24 proteins involved in the regulation of apoptosis. The methodology displayed good robustness and low system noise. As a proof of concept, CEA expression was significantly higher in tumor compared with normal tissue (p<0.0001). The caspase 9 expression signal was lower in tumor tissue than in normal tissue (p<0.001). Cleaved Caspase 8 (p=0.014), Bad (p=0.007), Bim (p=0.007), p73 (p=0.005), PARP (p<0.001), and cleaved PARP (p=0.007) were differentially expressed in normal liver and normal colon tissue. We demonstrate here the feasibility of using RPPM technology with 3‐D ex vivo cultured samples. This approach is useful for investigating complex patterns of protein expression and modification over time. It should allow functional proteomics in patient samples with various applications such as pharmacodynamic analyses in drug development.
Quantitative membrane proteomics applying narrow range peptide isoelectric focusing for studies of small cell lung cancer resistance mechanisms

Drug resistance is often associated with upregulation of membrane‐associated drug‐efflux systems, and thus global membrane proteomics methods are valuable tools in the search for novel components of drug resistance phenotypes. Herein we have compared the microsomal proteome from the lung cancer cell line H69 and its isogenic Doxorubicin‐resistant subcell line H69AR. The method used includes microsome preparation, iTRAQ labeling followed by narrow range peptide IEF in an immobilized pH‐gradient (IPG‐IEF) and LC‐MS/MS analysis. We demonstrate that the microsomal preparation and iTRAQ labeling is reproducible regarding protein content and composition. The rationale using narrow range peptide IPG‐IEF separation is demonstrated by its ability to: (i) lowering the complexity of the sample by two‐thirds while keeping high proteome coverage (96%), (ii) providing high separation efficiency, and (iii) allowing for peptide validation and possibly identifications of post‐transcriptional modifications. After analyzing one‐fifth of the IEF fractions (effective pH range of 4.0–4.5), a total of 3704 proteins were identified, among which 527 were predicted to be membrane proteins. One of the proteins found to be differentially expressed was Serca 2, a calcium pump located in the ER membrane that potentially could result in changes of apoptotic response toward Doxorubicin.