gebhart/patrepeval huggingface dataset:
Surface-enhanced Raman spectral analysis of blister agents and their hydrolysis products (2006)

Protection of military personnel and civilians from water supplies poisoned by chemical warfare agents requires an analyzer that has sufficient sensitivity (&#956;g/L), selectivity (differentiate the warfare agents from its hydrolysis products), and speed (less than 10 minutes) to be of value. In an effort to meet these requirements, we have been investigating the ability of surface-enhanced Raman spectroscopy (SERS) to detect these chemicals in water. The expected success of SERS is based on reported detection of single molecules, the one-to-one relationship between a chemical and its Raman spectrum, and the minimal sample preparation requirements. It is equally important to detect and distinguish the hydrolysis products of these agents to eliminate false-positive responses and evaluate the extent of an attack. Previously, we reported the SER spectra of GA, GB, VX and most of their hydrolysis products, as well as a preliminary study of HD, and its principle hydrolysis product thiodiglycol. Here we expand this study to include half-mustard, its hydrolysis product, 2-hydroxyethyl ethylsulfide, and ethyl ethylsulfide to better characterize the observed SER spectra. We also report the measurement of 10 &#956;g/L of thiodiglycol as we continue to improve sensitivity.
Palladium-Catalyzed Synthesis of Alkynylated 1,4:5,8:11,14:15,18-Tetrasulfido[20]annulenes (1998)

The syntheses of tetraalkynylated tetrasulfido[20]annulenes 2a−d are described. Treatment of the corresponding brominated tetrasulfido[20]annulene 5a (easily available by McMurry coupling of the brominated 2,2′-bithiophene-5,5′-dicarbaldehydes, 3a) with various acetylenes in the presence of Pd(II) and Cu(I) in NH(iPr)2 yields acetylenic tetrasulfido[20]annulenes 2a−d.
The anionic ring‐opening polymerization and copolymerization of cyclic carbonates (1991)

Abstract Cyclic carbonates are eligible to ring‐opening polymerization using a wide variety of initiators such as carbanionic or alcoholate species as well as initiators known to be effective for the ring‐opening polymerization of lactones and for the group transfer polymerization of vinyl monomers. Depending on the catalyst, high molecular weight polymers may be obtained in high yields (kinetically controlled regime) or a ring‐chain equilibrium is observed upon end‐biting, back‐biting and transesterification reactions (thermodynamically controlled regime). The polymerizability of the cyclic carbonates is strongly dependent on their structure. Five‐membered cycles generally cannot be polymerized, whereas six‐membered cycles can be polymerized and copolymerized in an ideal manner. The polymerizability of higher cyclics, in particular when containing aromatic ring systems, is highly dependent on the substitution pattern of the aromatics. Since the active species in the polymerization of aliphatic cyclic carbonates was disclosed to be of alcoholate type, a copolymerization with ϵ‐caprolactone is easily achieved, the reactivity of the cyclic carbonate, however, being by far larger than that of the lactone. On the other hand, the copolymerization with pivalolactone exerts a different behaviour, since the active species of the growing pivalolactone chain after a few steps assumes the character of a carboxylate anion which is unable to promote the ring‐opening polymerization of cyclic carbonates. Since carbanionic species may be used as initiators for the ring‐opening polymerization of cyclic carbonates, polystyryl, polybutadienyl, and polyisoprenyl anions may be used as initiators to achieve the corresponding block copolymers. To obtain block copolymers with poly(methyl methacrylate) blocks a group transfer polymerization of the respective acrylate has to be performed, followed by the polymerization of the cyclic carbonate. The latter, however, rather proceeds by a metal‐ free anionic process than by a group transfer process. The ring‐opening polymerization and copolymerization of cyclic carbonates allows the preparation of a broad variety of new polymers with remarkable properties.
Supramolecular Derivation of Graphene Nanomaterials for Chemical Sensors (2016)

With properties such as high surface area, high conductivity, and low production cost with easy up-scaling, graphene-like materials provide a promising support for many applications, one of which is for chemical sensors. By functionalization with molecular receptors such as supramolecular moieties, which have long been used for chemical sensing, graphene-like, materials can be endowed with increasing selectivity to form better and cheaper sensing composite materials. In this Ph.D. project, reduced graphene oxide (RGO) has been covalently functionalized with supramolecular moieties to create active sensing materials. Two different strategies have been applied to achieve specific functionalization: The first approach consisted of covalently attaching chemically resistant supramolecular moieties, in the present work crown-ethers to graphene oxide (GO); the functionalized GO was then reduced chemically. This resulted in monolayer RGO nanosheets functionalized with crown-ether to an extent of up to 30% of the theoretically available surface area (Figure 1). These materials were shown to selectively bind alkali metal ions, and potentiometric sensing based on the materials was achieved with a detection limit of 10−5 M. In the second approach Azido-RGO was prepared as a general platform for post reduction modification. GO was here functionalized with a short linker terminated in an alcohol. The intermediate material was then reduced effectively with NaBH4, followed by chemical transformation of the alcohol into azide, thus providing a chemical handle for click chemistry in the form of CuAAC (Figure 2). This platform material has then functionalized with ferrocene as a redox probe to accurately determine surface coverage which showed that the material one azido-functionality was attached per 16 RGO-sheet carbon atoms or slightly more than one azide per nm2 of RGO-sheet. This Azido-RGO was used in successful functionalization with the large supramolecular receptor molecules TTF-calix[4]pyrrole which function as a sensor for Cl− and potentially for TNB. The coverage achieved was one molecule per 50 – 60 carbon atoms in the RGO-sheet. In view of the size of this molecular moiety, the coverage is actually very high. The material was used for Cl− sensing showing sensitivity at very low concentration with linear response in the concentration range 10−8 – 10−5 M.
Effect of Leading-Edge Curvature on Airfoil Separation Control (2003)

Separation control on NACA 0012 and NACA 0015 airfoils was compared under incompressible conditions, using leading-edgeperiodicexcitation, in orderto assess the effect of leading-edgecurvature. Both lift and moment coefe cients were considered to compare and analyse control effectiveness. In contrast to the relatively mild NACA 0015 trailing-edge stall, NACA 0012 stall was dominated by a leading-edge bubble-bursting mechanism that gave rise to alternating intervals of partial attachment and separation, but with no regular frequency. Low-amplitude excitation downstream of the bubble enhanced poststall lift and signie cantly attenuated the associated unsteadiness. In general, larger momentum coefe cients were required for NACA 0012 separation control due to the large centrifugal acceleration of the e ow around the leading edge. Because of the different stalling characteristics, relatively high- and low-excitation frequencies were effectivefor the NACA 0012 and NACA 0015 airfoils, respectively. However, the combination of high-excitation amplitudes with relatively low frequencieswas effective on the NACA 0012, and this was believed to be associated with the large harmonic content of the evolving perturbations.
ChemInform Abstract: A Highly Conjunctive β‐Keto Phosphonate: Application to the Synthesis of Pyridine Alkaloids Xestamines C, E, and H. (2008)

Abstract ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a “Full Text” option. The original article is trackable via the “References” option.
Antimicrobial Polycarbonates: Investigating the Impact of Balancing Charge and Hydrophobicity Using a Same-Centered Polymer Approach (2013)

Biodegradable antimicrobial polymers are a promising solution for combating drug resistant microbes. When designing these materials, the balance between charge and hydrophobicity significantly affects the antimicrobial activity and selectivity toward microbes over mammalian cells. Furthermore, where the charge and hydrophobicity is located on the molecules has also proven to be significant. A series of antimicrobial homopolymer polycarbonates were synthesized, where the hydrophobic/hydrophilic balance was controlled by varying the spacer between the charged quaternary ammonium moiety and the polymer backbone (a "same-centered" structure where the hydrophobic moiety is directly attached to the charged moiety). These homopolymers were active against all microbes tested but depending on the spacer length some hemolytic activity was observed. To reduce the polymer hemolytic activity we systematically varied the polymer composition by copolymerizing the different monomers used in the "same center" homopolymers. By maintaining charge on each repeat unit but copolymerizing monomers having varied hydrophobic side chain lengths, polymers with high activity and selectivity were achieved. In addition, these macromolecules act via a membrane disruption mechanism, making them less likely to induce resistance.
Angle-resolved photoelectron study on the structures of silicon nitride films and Si3N4/Si interfaces formed using nitrogen-hydrogen radicals (2008)

Soft x-ray-excited angle-resolved photoemission results for nitride films formed using nitrogen–hydrogen radicals on Si(100), Si(111), and Si(110) are reported. The data were obtained using synchrotron radiation, which allowed the Si 2p, N 1s, and O 1s levels to be investigated with the same probing depth. The following main results were obtained: (1) the Si3N4 film is covered with one monolayer of Si–(OH)3N. Its areal density is 15% smaller on Si(111) than on Si(100) and Si (110), (2) the Si3N4/Si interfaces on all three surfaces are compositionally abrupt. This conclusion is based on the observation that no Si atoms bonded with three N atoms and one Si atom were detected, and (3) the observation that the number of Si–H bonds at the Si3N4/Si(110) interface is 38%–53% larger than those at the Si3N4/Si(100) and Si3N4/Si(111) interfaces indicates a dependence of the interface structure on the orientation of the substrate.
Homonuclear J‐refocused spectral editing technique for quantification of glutamine and glutamate by 1H NMR spectroscopy (1995)

Quantification of the excitatory amino acid of glutamine and glutamate is extremely important partly because, when in excessive amounts, they can produce neuronal damage. However, quantification of such metabolites seems to be not straightforward owing to a large number of metabolic signals, particularly between the 2.0- and 3.0-ppm chemical shift range. The authors investigated a quantification method by using a homonuclear J-refocused spectral editing technique, namely the J-refocused PRESS (JPRESS), using both 1.5- and 4-T whole body NMR systems. At first, the J-coupling modulation of each metabolite at different TE values using the PRESS and JPRESS pulse sequences was compared. The suppression of J modulations with the JPRESS is well demonstrated on condition that TE values are less than 1/4J. Then, the accuracy of glutamate quantification after subtracting the two spectra obtained at two different echo times and integrating the difference spectral area at different concentrations was evaluated. The results exhibit an excellent linear relationship between the actual concentration versus the difference spectral peak area at both 1.5 and 4 T. The achievable minimum voxel size was also considered and a 1-ml voxel size seems to be possible at the typical glutamate concentration in vivo at a field strength of 4 T.
Multiframe Bayesian tracking of cluttered targets with random motion (2002)

We present in this paper a multiframe Bayesian algorithm for the detection and tracking of heavily cluttered rigid bodies with random translational and rotational motion. Monte Carlo simulations with synthetic targets and clutter show that the proposed algorithm achieves substantial performance gains over the common association of a maximum likelihood position estimator and a linearized Kalman-Bucy filter.
Distinct HR expression patterns significantly affect the clinical behavior of metastatic HER2+ breast cancer and degree of benefit from novel anti‐HER2 agents in the real world setting (2019)

We analyzed data from 738 HER2-positive metastatic breast cancer (mbc) patients treated with pertuzumab-based regimens and/or T-DM1 at 45 Italian centers. Outcomes were explored in relation to tumor subtype assessed by immunohistochemistry (IHC). The median progression-free survival at first-line (mPFS1) was 12 months. Pertuzumab as first-line conferred longer mPFS1 compared to other first-line treatments (16 vs. 9 months, p = 0.0001), regardless of IHC subtype. Median PFS in second-line (mPFS2) was 7 months, with no difference by IHC subtype, but it was more favorable with T-DM1 compared to other agents (7 vs. 6 months, p = 0.03). There was no PFS2 gain in patients with tumors expressing both hormonal receptors (HRs; p = 0.17), while a trend emerged for tumors with one HR (p = 0.05). Conversely, PFS2 gain was significant in HRs-negative tumors (p = 0.04). Median overall survival (mOS) was 74 months, with no significant differences by IHC subtypes. Survival rates at 2 and 3 years in patients treated with T-DM1 in second-line after pertuzumab were significantly lower compared to pertuzumab-naïve patients (p = 0.01). When analyzed by IHC subtype, the outcome was confirmed if both HRs or no HRs were expressed (p = 0.02 and p = 0.006, respectively). Our results confirm that HRs expression impacts the clinical behavior and novel treatment-related outcomes of HER2-positive tumors when treatment sequences are considered. Moreover, multivariate analysis showed that HRs expression had no effect on PFS and OS. Further studies are warranted to confirm our findings and clarify the interplay between HER2 and estrogen receptor pathways in HER2-positive (mbc) patients.
A Laboratory EXAFS Spectrometer for High Temperature Molten Materials (1993)

A Laboratory EXAFS spectrometer for both as a single or double-crystal mode with a high-temperature furnace has been developed for obtaining the short-range ordering structure of molten materials. The surface of molten materials is always held in the horizontal position by means of a vertical-type goniometer with a movable x-ray generator, so that the free surface of melts can be measured at temperatures higher than 1300°C in air. The usefulness of this apparatus has been confirmed by obtaining an EXAFS spectrum of liquid Bi 4 Ge 3 O 12 .
Iterative Robust Minimum Variance Beamforming (2010)

Based on worst-case performance optimization, the recently developed adaptive beamformers utilize the uncertainty set of the desired array steering vector to achieve robustness against steering vector mismatches. In the presence of large steering vector mismatches, the uncertainty set has to expand to accommodate the increased error. This degrades the output signal-to-interference-plus-noise ratios (SINRs) of these beamformers since their interference-plus-noise suppression abilities are weakened. In this paper, an iterative robust minimum variance beamformer (IRMVB) is proposed which uses a small uncertainty sphere (and a small flat ellipsoid) to search for the desired array steering vector iteratively. This preserves the interference-plus-noise suppression ability of the proposed beamformer and results in a higher output SINR. Theoretical analysis and simulation results are presented to show the effectiveness of the proposed beamformer.
iTRAQ结合2D LC-MS/MS技术在草菇不同生长发育时期蛋白质组分析中的应用 (2012)

【目的】旨在采用iTRAQ标记结合二维液相色谱串联质谱技术对草菇不同生长发育阶段的差异蛋白质组进行研究。【方法】首先将提取的草菇不同生长阶段蛋白样品进行SDS-PAGE分析，其次将经二维液相色谱串联质谱技术获取的串联质谱数据通过MASCOT软件搜库，之后对鉴定蛋白质数据进行了主成分分析（Principal component analysis，PCA）、层次聚类（Hierarchy clustering）分析、K-均值（K—means）聚类和Gene Ontology（GO）注释分析。【结果】试验结果显示，共计获得2335个不同肽段，鉴定到1039个蛋白质，其中1030个蛋白质具有定量信息。在子实体阶段中显著上调蛋白质64个，下调蛋白质150个。生物信息学分析表明，iTRAQ标记技术结合二维液相色谱串联质谱可对不同生长发育时期的草菇蛋白样品进行有效地分离和鉴定。【结论l这一研究结果为深入研究草菇乃至其他大型担子菌子实体形成和发育的分子机制提供借鉴。
Photodynamic therapy stimulates anti-tumor immunity in a murine model (2007)

Cancer is a leading cause of death among modern peoples largely due to metastatic disease. The ideal cancer treatment should target both the primary tumor and the metastases with the minimal toxicity. This is best accomplished by educating the body's immune system to recognize the tumor as foreign so that after the primary tumor is destroyed, distant metastases will also be eradicated. Photodynamic therapy (PDT) involves the IV administration of photosensitizers followed by illumination of the primary tumor with red light producing reactive oxygen species that cause vascular shutdown and tumor cell apoptosis. Anti-tumor immunity is stimulated after PDT due to the acute inflammatory response, priming of the immune system to recognize tumor-associated antigens (TAA), and induction of heat-shock proteins. The induction of specific CD8+ T lymphocyte cells that recognize major histocompatibility complex class I (MHC-I) restricted epitopes of TAAs is a highly desirable goal in cancer therapy. We here report on PDT of mice bearing tumors that either do or do not express an established TAA. We utilized a BALB/c colon adenocarcinoma cell line termed CT26.CL25 retrovirally transduced to stably express &bgr;-galactosidase ( &bgr;-gal, a bacterial protein), and its non-&bgr;-gal expressing wild-type counterpart termed CT26 WT, as well as the control cell line consisting of CT26 transduced with the empty retroviral vector termed CT26-neo. All cells expressed class I MHC restriction element H-2Ld syngenic to BALB/c mice. Vascular PDT with a regimen of 1mg/kg BPD injected IV, and 120 J/cm<sup>2</sup> of 690-nm laser light after 15 minutes successfully cured 100% of CT26.CL25 tumors but 0% of CT26-neo tumors and 0% of CT26 WT tumors. After 90 days tumor free interval the CT26.CL25 cured mice were rechallenged with CT26.CL25 tumor cells and 96% rejected the rechallenge while the CT26.CL25 cured mice did not reject a CT26 WT tumor cell challenge. Experiments with mice bearing two CT26.CL25 tumors (one in each leg) and only one tumor treated with PDT, showed that the immune response was strong enough to destroy an already established tumor in 70 of the mice and this effect was not seen with mice bearing two CT26 WT tumors. We expect these studies will lead to an understanding of the relevant determinants of immune response after PDT that could be rapidly applied to patient-selection and improvement in outcome for PDT for cancer.
Biomechanical Comparison of Anterolateral Procedures Combined With Anterior Cruciate Ligament Reconstruction (2016)

The current study indicates that unaddressed anterolateral injuries, in the presence of an ACL deficiency, result in abnormal knee kinematics that is not restored if only treated with intra-articular ACL reconstruction. Both the modified MacIntosh and modified deep Lemaire tenodeses (with 20 N of tension) restored native knee kinematics at time zero.
Differential capacity of T cell priming in naive donors of promiscuous CD4+ T cell epitopes of HCV NS3 and Core proteins (2007)

To understand the inter-individual and virus-independent variability of CD4+ T cell responses to HCV components, we evaluated the effect on these responses of HLA II molecules in uninfected healthy donors. Using HLA II-specific binding assays, we identified, in the Core and NS3 proteins, 21 long fragments and 24 15-mer peptides that bound to four to eight of the most preponderant HLA II molecules. We then evaluated the priming capacity of eight long promiscuous peptides in 12 HLA-unrelated healthy donors. The NS3 1250-1264 peptide primed T cells in all the naive donors, while five others were stimulating in at least half of the individuals. We also report sequences that bind to multiple HLA II molecules but are weakly immunogenic. We therefore conclude that (i) broad HLA II specificity is only a prerequisite for a peptide to be stimulating in multiple individuals, and (ii) promiscuous peptides widely differ in their capacity to prime CD4+ T cells from uninfected healthy donors. We suggest that these priming differences result from inter-individual variations in the peptide-specific T cell repertoire. Interestingly, five of the most immunogenic peptides we identified correspond to frequently targeted T cell epitopes in infected patients.
3-level quasi-CW laser operation and Q-switching of Yb:S-FAP at 985 nm (2003)

We have achieved 3-level quasi-CW lasing at 985 nm in Yb:S-FAP for the first time. A maximum slope efficiency of 75% was achieved at a threshold energy of 18 mJ.
Exploratory Photochemistry of Polyfluorinated 2-Naphthyl Azide (1996)

The photochemistry of perfluoro-2-naphthylazide was examined. At low temperature (77 K), photolysis of the azide produces a persistent triplet nitrene which can be characterized by UV−vis and EPR spectroscopy. Photolysis at ambient temperature releases a short-lived (τ < 1 ns) singlet nitrene which can be captured in neat pyridine to form an isolable ylide. Thus the lifetime of singlet perfluoro-2-naphthylnitrene is more similar to that of phenylnitrene where τ = 0.01−0.1 ns than to perfluorophenylnitrene where τ has been deduced to be ≈20 ns. In the absence of concentrated pyridine, singlet perfluoro-2-naphthylnitrene forms a closed-shell azirine or ketenimine intermediate which forms intractable polymeric material.
Palladium‐Catalysed Enantioselective Conjugate Addition of Aromatic Amines to α,β‐Unsaturated N‐Imides. Effect of the Chelating Moiety (2005)

Abstract Palladium‐catalysed enantioselective additions of aromatic amines to α,β‐unsaturated N ‐imides 4 – 6 are reported. The N ‐substituent of the Michael acceptor appears to have an unusual modulating effect on the amine activity. The effects of introducing different substituents are examined. Overall, the yield and selectivity of the system appear to be less sensitive to environmental effects than previous systems. The importance of the counteranion is revealed.
Relationship between bipolar moments and molecule-frame polarization parameters in Doppler photofragment spectroscopy (1999)

In terms of the molecular-frame polarization parameters aq(k)(p), an equation is derived that describes the shape of a photofragment Doppler profile as a function of the three angles Γ, Δ, and Φ that specify the photolysis and probe laser polarizations about the detection axis. This expression is specialized to linearly polarized photolysis and probe laser beams. For the particular value of the angle between the probe laser polarization and the detection axis, Δ=π/2, this equation can be reduced to the form of well-known laboratory-frame expressions that use the bipolar moment formalism introduced by Dixon. Comparison of these forms shows the equivalence of the two formalisms and gives the relationships between the bipolar moments βQK(k1k2) and the molecule-frame aq(k)(p) parameters. We show that linear combinations of the bipolar moments completely describe photofragment polarization in the molecular frame and possess distinct quantum mechanical significance. In particular, it is shown that the coherent contribution to the photofragment alignment is proportional to the linear combination (1/5)β02(02)−(1/7)β02(22)−(12/35)β02(42).