pinecone/core-2020-05-10-deduplication huggingface dataset:
A self-excited threshold autoregressive state-space model for menstrual
  cycles: forecasting menstruation and identifying ovarian phases based on
  basal body temperature

The menstrual cycle is composed of the follicular phase and subsequent luteal
phase based on events occurring in the ovary. Basal body temperature (BBT)
reflects this biphasic aspect of menstrual cycle and tends to be relatively low
during the follicular phase. In the present study, we proposed a state-space
model that explicitly incorporates the biphasic nature of the menstrual cycle,
in which the probability density distributions for the advancement of the
menstrual phase and that for BBT switch depend on a latent state variable. Our
model derives the predictive distribution of the day of the next menstruation
onset that is adaptively adjusted by accommodating new observations of BBT
sequentially. It also enables us to obtain conditional probabilities of the
woman being in the early or late stages of the cycle, which can be used to
identify the duration of follicular and luteal phases, as well as to estimate
the day of ovulation. By applying the model to real BBT and menstruation data,
we show that the proposed model can properly capture the biphasic
characteristics of menstrual cycles, providing a good prediction of the
menstruation onset in a wide range of age groups. An application to a large
data set containing 25,622 cycles provided by 3,533 woman subjects further
highlighted the between-age differences in the population characteristics of
menstrual cycles, suggesting wide applicability of the proposed model.Comment: 25 pages, 3 figure
Modelling variation of lower leg length growth in early life

We consider the estimation of sources of variation for panel data with repeated measurements. With no repeated measurements and known measurement error, models for variation decomposition have been proposed when there are one or more types of measurements. Estimation was performed using the EM algorithm accompanied by model augmentation that demands more computational efforts. In this article we extend previous variation models and modify the estimation methods in order to estimate various variation components after eliminating the unknown effects of measurement error. Specifically, methods that dispense with model augmentation and estimation of time-dependent covariates are considered. A set of lower leg length data from Chinese infants is analysed by using the proposed model. Interestingly, our results are consistent with the well-accepted three-phase (infancy-childhood-puberty) growth transition proposition for human growth. Moreover, gender effect is found to be time-varying. Copyright © 2001 John Wiley & Sons, Ltd.postprin
Bayesian analysis of logistic regression with an unknown change point

We discuss Bayesian estimation of a logistic regression model with an unknown  threshold limiting value (TLV). In these models it is assumed that there is no effect of a covariate on the response under a certain unknown TLV. The estimation of these models with a focus on the TLV in a Bayesian context by Markov chain Monte Carlo (MCMC) methods is considered. We extend the model by accounting for  measurement error in the covariate. The Bayesian solution is compared with the likelihood solution proposed by Kuechenhoff and Carroll (1997) using a data set concerning the relationship between dust concentration in the working place and the occurrence of chronic bronchitis.
Bayesian optimal adaptive estimation using a sieve prior

We derive rates of contraction of posterior distributions on nonparametric
models resulting from sieve priors. The aim of the paper is to provide general
conditions to get posterior rates when the parameter space has a general
structure, and rate adaptation when the parameter space is, e.g., a Sobolev
class. The conditions employed, although standard in the literature, are
combined in a different way. The results are applied to density, regression,
nonlinear autoregression and Gaussian white noise models. In the latter we have
also considered a loss function which is different from the usual l2 norm,
namely the pointwise loss. In this case it is possible to prove that the
adaptive Bayesian approach for the l2 loss is strongly suboptimal and we
provide a lower bound on the rate.Comment: 33 pages, 2 figure
Auxiliary Part of Ligand Mediated Unique Coordination Chemistry of Copper (II)

Six N,N,O-donor Schiff-base ligands, HL1-HL6, [HL1/HL2/HL3= {2-(2-piperazin-1-yl)ethylimino)methyl)-4-(Cl/H/Me)-phenol}; HL4/HL5/HL6={2-(2-morpholine/piperidine/ pyrrolidine 1-yl)ethylimino)methyl)-4-chlorophenol}, have been designed by combining 5-R-2-hydroxy-benzaldehyde, (R=Cl/H/Me) and N-(2-aminoethyl)-Y, (Y=piperazin/morpholine/ piperidine/pyrrolidine) with the view to explore the role of R and X (part of Y excluding coordinating N) on the coordination chemistry of Cu (II) in presence of bromide as counter anion. HL1-HL6 formed in situ on reaction with Cu(II)Br2 produce complexes 1–6, respectively. Complex 1, [Cu(II)2Cu(I)2(L1)(MeOH)2Br7.30], is a mixed valence Cu(I)-Cu(II) species having phenyl ring brominated at ortho position with 0.65 occupancy. Complexes 2–4 are mononuclear species with general formula [Cu{L2/L3/L4)}Br2]. Complexes [Cu3(L5)Br4] (5) and [Cu3(L6)Br4] (6) are trinuclear species having similar structure but exhibit different magnetic property, 5 is ferro- (J= +16.64 cm1 ) and 6 is antiferromegnetic (J= –11.76 cm1). The influence of R and X on bromination, magnetic property and nuclearity issues have been rationalized by DFT calculations
Synthesis and Properties of (3-Phenyl-1-azulenyl) tetracyanobetadienes and Tris(aryltetracyanobetadiene) s Connected with 1,3,5-Tri(1-azulenyl) benzene Core

Tris[(3-phenyl-1-azulenyl) tetracyanobutadiene] s and tris(arylte-tracyanobutadiene) s connected to a 1,3,5-tri(1-azulenyl) benzene core (tris-AzTCBDs) have been prepared by the Pd-catalyzed alkynylation of tris(3-iodo-1-azulenyl) benzene derivative with the corresponding 1-ethynylazulene or ethynylbenzene derivatives under Sonogashira-Hagihara cross-coupling conditions, followed by the reaction with tetracyanoethylene (TCNE) in a formal [ 2 + 2] cycloaddition-retroelectrocyclization (CA-RE) reaction. The intramolecular charge-transfer (ICT) interactions of the new chromophores were investigated by the comparison with those of the model tetracyanobutadiene de-rivatives with azulene substituents (AzTCBDs), which were prepared by the reaction of the corresponding 1-ethynylazulene derivative with iodoarenes, followed by the CA-RE reaction with TCNE, utilizing UV/Vis spectroscopy and theoretical calculations. The redox behavior of the alkyne precursors and the tetracyanobutadiene derivatives was examined by cyclic voltammetry (CV) and differential pulse voltammetry (DPV), which revealed their multistep electrochemical reduction properties. Moreover, significant color changes of these compounds were observed by visible spectroscopy under the electrochemical reduction conditions
Rhodamine-immobilised electrospun chitosan nanofibrous material as a fluorescence turn-on Hg2+ sensor

A turn-on fluorescence sensing system for mercuric (Hg2+) ions relying on a modified rhodamine B–chitosan fluorophore moiety was developed. This novel sensing approach relies on the simultaneous electrospinning of chitosan and rhodamine B hydrazide with phenylisothiocyanate functionality in hexafluoroisopropanol solution at 3.4 kV cm−1. The electrospun mats exhibited not only considerably enhanced fluorescence intensity in the presence of mercury ions, a result attributed to the ring opening of the spirolactam unit of the rhodamine-based fluorophore, but also a remarkably high sensitivity and selectivity toward Hg2+. In effect, the strategy has the potential to open new avenues in the design and development of other high-performance nanofibrous sensing materials for detecting target metal species of environmental interest
Silica Microparticles Supported Gold and Copper Ferrite Nanoparticles: A Magnetically Recyclable Bimetallic Catalyst for Sonogashira Reaction

Novel silica supported gold and copper ferrite nanoparticles (NPs) have been synthesized, characterized and used as a separable dual catalyst in Sonogashira type reaction. These Au.CuFe2O4@Silica NPs show a high efficiency as catalyst in the alkynylation not only of aryl iodides but also aryl bromides. By using only 0.5 mol% loading and t-BuOK as base in N,N-dimethylacetamide as solvent, aryl iodides react at 115 ºC in 1 d, whereas for aryl bromides the cross-coupling takes place at 130 ºC in 2 d. The catalyst can be successfully recycled using an external magnet for four consecutive runs.The authors are grateful to Institute for Advanced Studies in Basic Sciences (IASBS) Research Council, Iran National Science Foundation (INSF-Grant number of 94010666) and the Spanish Ministerio de Economia y Competitividad (MINECO) (projects CTQ2013-43446-P and CTQ2014-51912-REDC), FEDER, the Generalitat Valenciana (PROMETEOII/2014/017) and the University of Alicante for financial support
Single molecule fluorescence reveals dimerization of myristoylated Src N-terminal region on supported lipid bilayers

The proto-oncogene tyrosine-protein kinase Src is a key ele- ment of signaling cascades involved in the invasive and meta- stasis-forming capacity of cancer cells. While membrane ty- rosine-kinase receptors are known to dimerize, Src is classified as a non-receptor kinase and assumed to remain always mono- meric. Here we demonstrate the formation of stable dimers by the first domains of myristoylated Src previously shown to be sufficient for Src trafficking. Src dimers fused to green fluo- rescent protein (GFP) on supported lipid bilayers were identi- fied using single-molecule photobleaching experiments. Com- petition with a protein containing only native Src domains without GFP confirms that dimerization is a previously over- looked intrinsic property of Src. Dimerization is concomitant to membrane binding by the myristoylated forms of Src and may constitute a new regulation layer for the Src oncogene
Thiacalix[4]arene derivatives bearing imidazole units: a ditopic hard/soft receptor for Na+ and K+/Ag+ with an allosteric effect and a reusable extractant for dichromate anions

This is the peer reviewed version of the following article: ZHAO, J.-L. ... et al., 2016. Thiacalix[4]arene derivatives bearing imidazole units: a ditopic hard/soft receptor for Na+ and K+/Ag+ with an allosteric effect and a reusable extractant for dichromate anions. Chemistry Select, 1 (8), pp.1541-1547., which has been published in final form at http://dx.doi.org/10.1002/slct.201600245. This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Self-Archiving.Two novel receptors 5,11,17,23-tetra-tert-butyl-25,27-bis[(ethoxycarbonyl)methoxy]-26,28-bis-[1-methyl-(imidazole)meth-oxy]-2,8,14,20-tetra-thiacalix[4]arene (L1) and 5,11,17,23-tetra-tert-butyl-25,27-bis-[(benzyl)methoxy]-26,28-bis-[1-methyl-(imidazole)-methoxy]-2,8,14,20-tetrathiacalix[4]arene (L2) possessing imidazole moieties based on thiacalix[4]arene in the 1,3-alternate conformation have been synthesized and characterized. The crystal structures of L1 and L2 have been determined. The binding behaviour towards Li+, Na+, K+ and Ag+ ions has been examined by 1H NMR titration experiments in (CDCl3/CD3CN; 10:1, v/v) solution. The exclusive formation of mononuclear complexes of L1 with metal cations is of particular interest revealing a negative allosteric effect in the thiacalix[4]arene family. Liquid-liquid extraction experiments indicate that synthesized L2 can be utilized as an efficient reusable extractant for dichromate anion by controlling the pH of the aqueous solution
Modulation of Emission Intensities of Binary Films Composed of Fluorescent Amorphous Molecular Materials and p-Toluenesulfonic Acid in Response to Exhaled Breath

We have found that fluorescence emission of binary films composed of fluorescent amorphous molecular materials, 4-[bis (4-methylphenylaryl)amino]benzaldehyde (BMABA) and 4-[bis(4-methylphenylaryl)amino]acetophenone (BMAAP), with p-toluenesulfonic acid (TsOH) was quenched at ambient dry atmosphere but enhanced when we breathed onto their films. When pausing the breath, the emission was again quenched. Moisture in the exhaled breath was suggested to play a role for such phenomena. It was suggested that some BMABA and BMAAP molecules were protonated in their films as prepared at ambient dry atmosphere and that protonation and deprotonation took place corresponding to change in surrounding humidity, resulting in modulation of emission intensity
Microwave-Assisted Synthesis of Pyridophenoxazinones, a Class of Antiproliferative Compounds

Microwave (MW) irradiation allows to prepare a mini-library of pyridophenoxazinone derivatives, that are crucial intermediates in the synthesis of new antiproliferative compounds, active for human lymphoma/leukemia. The optimized procedure, consisting of a continuous input power of 50 W (808C) and a reaction time of 30 min, leads in very satisfactory yields to both regioisomers 5H-pyrido[2,3-a]phenoxazin-5-ones and isomeric\ud
5H-pyrido[3,2-a]phenoxazin-5-ones, starting from readily available quinoline-5,8-dione and substituted 2-aminophenols (APhOHs). Broad functional group tolerance was observed. The availability of derivatives carrying a carboxyl group at the C-9 and C-10 positions enables the synthesis of a new family of 5Hpyridophenoxazin-5-one conjugates that were shown to exhibit good anti-cancer activity
Extruded Poly(ethylene–co–vinyl alcohol) Composite Films Containing Biopolymers Isolated from Municipal Biowaste

Single-screw extrusion allows obtaining composite films containing poly(ethylene-co-vinyl alcohol), hereinafter EVOH, and water-soluble lignin-like biopolymers (SLP) isolated from the alkaline hydrolysate of two materials sampled from an urban waste treatment plant. During extrusion, a condensation reaction occurs between the EVOH and SLP. The products are heterogeneous. They contain a mix of EVOH-SLP copolymers with different composition and solubility properties. The films were characterized for tensile strength and water sorption properties. Young modulus and strain at break, respectively, were 2.8 GPa and 14% for neat EVOH vs. 2.1-0.9 GPa and 17–4% for the blends containing 2–15% SLP, with values decreasing upon increasing the % SLP. The blends were more hydrophilic than neat EVOH; their water sorption capacity was found to increase upon increasing the SLP content. Compared to previously reported similar blends obtained by twin-screw extrusion and solvent casting, the data for the single-screw extruded films allows discussing several aspects connected to the valorisation of blends obtained from fossil and biowaste sourced polymers
Preparation and Comparison of Hydrolase-Coated Plastics

Polypropylene and polyethylene were coated with alpha-Chymotrypsin\ud
(a-CT) or subtilisin Carlsberg (SubC) or Burkholderia\ud
cepacia lipase (lipase BC) by different immobilization procedures,\ud
such as physical adsorption and covalent linking. This\ud
latter procedure was based on the chemical functionalization\ud
of the plastic surface by oxygen gas plasma treatment. Immobilization\ud
of the enzyme was carried out by using as cross-linking\ud
agent i) glutaraldehyde (GA) or ii) N’-diisopropylcarbodiimide\ud
(DIC) and N-hydroxysuccinimide (NHS). The effects of duration\ud
of the plasma treatment and the type of the immobilization\ud
procedure on the transesterification activity of the enzyme\ud
were investigated. In general polypropylene resulted a better\ud
support than polyethylene. Moreover, a-CT showed higher\ud
transesterification activity when immobilized with GA, while for\ud
SubC, DIC and NHS were better cross-linking agents than GA.\ud
No activity was observed with these enzymes when immobilization\ud
was carried out by physical adsorption. On the contrary,\ud
lipase BC immobilized by physical adsorption was even more\ud
active than the free enzyme. Concerning thermal stability, immobilized\ud
SubC was less stable than the free enzyme. Overall,\ud
these results show that plastics endowed with biocatalytic\ud
properties could be obtained by simple immobilization protocols\ud
and that optimal immobilization conditions depend on the\ud
type of starting plastic, plasma treatment, cross-linking method,\ud
and the nature of the enzyme
Mononuclear Transition Metal Complexes of 7-Nitro-1,3,5-Triazaadamantane

This is the peer reviewed version of the following article: Wagner, G., Horton, P. N., & Coles, S. J. (2016). Mononuclear Transition Metal Complexes of 7-Nitro-1,3,5-Triazaadamantane. ChemistrySelect, 1(8), 1548-1555. DOI: 10.1002/slct.201600502, which has been published in final form at http://onlinelibrary.wiley.com/doi/10.1002/slct.201600502/abstract. This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Self-ArchivingComplexes of the type [MCl2(7-nitro-1,3,5-triaza-adamantane)2]\ud
(M = Zn(II), Pd(II), Pt(II)) and [MCl2(H2O)2(7-nitro-1,3,5-triazaadamantane)\ud
2] (M = Mn (II), Co(II), Ni(II)) have been prepared\ud
and their structures have been analysed by X-ray crystallography,\ud
elemental analysis, IR and solid state 13C and 15N\ud
NMR spectroscopy, supported by density functional theory/\ud
gauge independent atomic orbital (DFT/GIAO) calculations. In\ud
each case, 7-nitro-1,3,5-triazaadamantane acts as a mono-dentate\ud
ligand and binds to one metal centre only, in spite of the\ud
presence of three equivalent amino nitrogens. In the Co(II) and\ud
Ni(II) complexes, a two-dimensional intermolecular hydrogen\ud
bonding network between the aqua- and the chloro ligands is\ud
established. The uncoordinated amines of the 7-nitro-1,3,5-triaza-\ud
adamantane are not involved in any H-bonding, as a result\ud
of the exceptionally low basicity of this compound
Extended [pi]-conjugated pyrene derivatives: structural, photophysical and electrochemical properties

This is the peer reviewed version of the following article: FENG, X. ... et al, 2016. Extended [pi]-conjugated pyrene derivatives: structural, photophysical and electrochemical properties. ChemistrySelect, 1 (9), pp. 1926-1932., which has been published in final form at http://dx.doi.org/10.1002/slct.201600598. This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Self-Archiving.This article presents a set of extended [pi]-conjugated pyrene derivatives, namely 1,3-di(arylethynyl)-7-tert-butylpyrenes, which were synthesized by a Pd-catalyzed Sonogashira coupling reaction of 1,3-dibromo-7-tert-butylpyrenes with the corresponding arylethynyl group in good yields. Despite the presence of the tert-butyl group located at the 7-position of pyrene, X-ray crystallographic analyses show that the planarity of the Y-shaped molecules still exhibits strong face-to-face [pi]-[pi] stacking in the solid state; all of the compounds exhibit blue or green emission with high quantum yields (QYs) in dichloromethane. DFT calculations and electrochemistry revealed that this category of compound possesses hole-transporting characteristics. In addition, with strong electron-donating (-N(CH3)2) or electron-withdrawing (-CHO) groups in 2 d or 2 f, these molecules displayed efficient intramolecular charge-transfer (ICT) emissions with solvatochromic shifts from blue to yellow (green) on increasing the solvent polarity. Furthermore, the compounds 2 d and 2 f possess strong CT characteristics
Excitable Oil Droplets ‐ FRET Across a Liquid‐Liquid Phase Boundary

YesFRET forms the basis for energy transfer in biological systems and organisms and it has become an investigative tool in the analysis of protein‐protein interactions and in the study of semiconductors (SC). Until now, FRET has been restricted to the simultaneous presence of both components in the same phase. Here, we report on the first successful prototype demonstrating interfacial FRET. This innovative FRET between inorganic SC‐nanoparticles and illuminating protein chimeras takes place across an oil/water interface. As a ′proof of concept′ oil droplets were stabilized by hydrophobin‐derivatives in aqueous solution. These proteins possess the ability to attach fused functional domains close to an interface. Moreover, an optically active nanostructure directly docks to the hydrophobin at the oil/water interface. Due to its modular design, this signal amplification array has the potential to be exploited in numerous fields ranging from biosensors, biotechnology to medical applications.Not submitted on time (published in Aug 2016, deposited in Apr 2018
Facile Access to Diselenide Containing Macrocyclic Ring from Diselone

New 4,4’-bis(N-vinyl-imidazole-selone)-1,1’-biphenyl was derived from 4,4’-bis(N-vinyl-imidazolium chloride)-1,1’-biphenyl or 4,4’-bis(N-vinyl-imidazolium tetrafluoroborate)-1,1’-biphenyl or 4,4’-bis(N-vinyl-imidazolium hexafluorophosphate)-1,1’-biphenyl in good yield. Subsequently, the bis{4,4’-bis(N-vinyl-imidazole-selenide)-1,1’-biphenyl} tetra tetrafluoroborate was isolated from 4,4’-bis(N-vinyl-imidazole-selone)-1,1’-biphenyl using copper(II) tetrafluoroborate hexahydrate as an oxidizing agent. These new compounds were characterized by elemental analysis, FT-IR, multinuclear NMR and UV-vis studies. In addition, 4,4’-bis(N-vinyl-imidazolium chloride)-1,1’-biphenyl, 4,4’-bis(N-vinyl-imidazolium tetrafluoroborate)-1,1’-biphenyl and [bis{4,4’-bis(N-vinyl-imidazole-selenide)-1,1’-biphenyl} tetra tetrafluoroborate] were characterized by single crystal X-ray diffraction technique. The tetra cationic selenide salt represents the first structurally characterized 32 membered diselenide containing macrocyclic ring. The charge of tetra cationic selenide salt is balanced by four BF4- ions. The macrocyclic ring is in chair configuration. In solid packing, tetra cationic selenide salt shows an extensive C−H⋅⋅⋅F hydrogen bonding interactions between C-H and BF4- moieties. Besides, the thermal stability of diselenide containing macrocyclic ring was compared with bis imidazole selone
Bifunctional magnetic luminescent particles based on iron oxide nanoparticles grafted with a europium silylated bypiridine tris(β-diketonate) complex

A new highly magnetic-luminescent nanocomposites has been synthesized by grafting luminescent europium complex comprising tris(b-diketone) and bypridine ligand modified with a silylil function group (Eu[(TTA)3(Bpy-Si)] complex) on the surface of superparamagnetic iron oxide nanoparticles with 11 nm in size coated with a thin silica outer layer. The g-Fe2O3/SiO2 nanoparticles were fully characterized by ATR-FTIR, FE-SEM, HRTEM and magnetic measurements to confirm the structure of nanocomposite and the superparamagnetic behavior. Grafting with europium silylated bypiridine tris(b-diketonate) complex on nanoparticles surface was achieved by covalent bonding through triethoxysilyl groups which allows high concentration of the luminescent species. The resulting nanocomposite display superparamagnetic profile and the indirect excitation in the ultraviolet region outcomes high red luminescence intensity(at 613 nm) with narrow characteristic emission lines of Eu(III) and emission lifetime in the millisecond range. The nanocomposite is potentially useful for applications as biolabelling,imaging, bio-separation and bioassays