q value and parent energy optimization using a low-voltage ionization approach increases resolution in linear ion trap mass spectrometry

In this work, the isolation step in the linear ion trap was performed using different “q values” conditions at a low collision-induced dissociation (CID) energy leading to the parent ion resolution improvements, reasonably due to better ion energy distribution. According to the results, we obtained a greater resolution and mass accuracy operating in both traditional electrospray and low voltage ionization near the q value = 0.778 and with a CID energy of 10%. This effect was evaluated with low-molecular-mass compounds (skatole and arginine). The proposed optimization yielded a superior instrument performance without adding technological complexity to mass spectrometry analyses.     

Poly(Pyridinium Salt)s Containing 2,7-Diamino-9,9′-Dioctylfluorene Moieties with Various Organic Counterions Exhibiting Both Lyotropic Liquid-Crystalline and Light-Emitting Properties

A series of poly(pyridinium salt)s-fluorene main-chain ionic polymers with various organic counterions were synthesized by using ring-transmutation polymerization and metathesis reactions. Their chemical structures were characterized by Fourier Transform Infrared (FTIR), proton (¹H), and fluorine 19 (¹⁹F) nuclear magnetic resonance (NMR) spectrometers. These polymers showed a number-average molecular weight (M_ns) between 96.5 and 107.8 kg/mol and polydispersity index (PDI) in the range of 1.12–1.88. They exhibited fully-grown lyotropic phases in polar protic and aprotic solvents at different critical concentrations. Small-angle X-ray scattering for one polymer example indicates lyotropic structure formation for 60–80% solvent fraction. A lyotropic smectic phase contains 10 nm polymer platelets connected by tie molecules. The structure also incorporates a square packing motif within platelets. Thermal properties of polymers were affected by the size of counterions as determined by differential scanning calorimetry and thermogravimetric analysis measurements. Their ultraviolet-visible (UV-Vis) absorption spectra in different organic solvents were essentially identical, indicating that the closely spaced π-π* transitions occurred in their conjugated polymer structures. In contrast, the emission spectra of polymers exhibited a positive solvatochromism on changing the polarity of solvents. They emitted green lights in both polar and nonpolar organic solvents and showed blue light in the film-states, but their λ_em peaks were dependent on the size of the counterions. They formed aggregates in polar aprotic and protic solvents with the addition of water (v/v, 0–90%), and their λ_em peaks were blue shifted.     

A Talenti Comparison Result for Solutions to Elliptic Problems with Robin Boundary Conditions

Comparison results of Talenti type for elliptic problems with Dirichlet boundary conditions have been widely investigated in recent decades. In this paper, we deal with Robin boundary conditions. Surprisingly, contrary to the Dirichlet case, Robin boundary conditions make the comparison sensitive to the dimension, and while the planar case seems to be completely settled, in higher dimensions some open problems are yet unsolved. © 2023 The Authors. Communications on Pure and Applied Mathematics published by Wiley Periodicals LLC.     

Isometric artifacts from polymerase chain reaction-massively parallel sequencing analysis of short tandem repeat loci: An emerging issue from a new technology?

The recent introduction of polymerase chain reaction (PCR)-massively parallel sequencing (MPS) technologies in forensics has changed the approach to allelic short tandem repeat (STR) typing because sequencing cloned PCR fragments enables alleles with identical molecular weights to be distinguished based on their nucleotide sequences. Therefore, because PCR fidelity mainly depends on template integrity, new technical issues could arise in the interpretation of the results obtained from the degraded samples. In this work, a set of DNA samples degraded in vitro was used to investigate whether PCR-MPS could generate “isometric drop-ins” (IDIs; i.e., molecular products having the same length as the original allele but with a different nucleotide sequence within the repeated units). The Precision ID GlobalFiler NGS STR panel kit was used to analyze 0.5 and 1 ng of mock samples in duplicate tests (for a total of 16 PCR-MPS analyses). As expected, several well-known PCR artifacts (such as allelic dropout, stutters above the threshold) were scored; 95 IDIs with an average occurrence of 5.9 IDIs per test (min: 1, max: 11) were scored as well. In total, IDIs represented one of the most frequent artifacts. The coverage of these IDIs reached up to 981 reads (median: 239 reads), and the ratios with the coverage of the original allele ranged from 0.069 to 7.285 (median: 0.221). In addition, approximately 5.2% of the IDIs showed coverage higher than that of the original allele. Molecular analysis of these artifacts showed that they were generated in 96.8% of cases through a single nucleotide change event, with the C > T transition being the most frequent (85.7%). Thus, in a forensic evaluation of evidence, IDIs may represent an actual issue, particularly when DNA mixtures need to be interpreted because they could mislead the operator regarding the number of contributors. Overall, the molecular features of the IDIs described in this work, as well as the performance of duplicate tests, may be useful tools for managing this new class of artifacts otherwise not detected by capillary electrophoresis technology.     

On-surface synthesis of porous graphene nanoribbons containing nonplanar [14]annulene pores

The precise introduction of nonplanar pores in the backbone of graphene nanoribbon represents a great challenge. Here, we explore a synthetic strategy toward the preparation of nonplanar porous graphene nanoribbon from a predesigned dibromohexabenzotetracene monomer bearing four cove-edges. Successive thermal annealing steps of the monomers indicate that the dehalogenative aryl-aryl homocoupling yields a twisted polymer precursor on a gold surface and the subsequent cyclodehydrogenation leads to a defective porous graphene nanoribbon containing nonplanar [14]annulene pores and five-membered rings as characterized by scanning tunneling microscopy and noncontact atomic force microscopy. Although the C–C bonds producing [14]annulene pores are not achieved with high yield, our results provide new synthetic perspectives for the on-surface growth of nonplanar porous graphene nanoribbons.     

Propagation of infinitesimal disturbances in a gas according to a relativistic kinetic model

Summary In this paper a kinetic model describing a relativistic gas is considered. The propagation of infinitesimal disturbances is studied. Given the frequency of the disturbance, the complex wave number is shown to exhibit a continuous spectrum. A detailed analysis, however, indicates the possibility of isolating, at least in an asymptotic sense, a sort of discrete spectrum imbedded in the continuum. The spectrum obtained by such asymptotic analysis is in agreement with the corresponding results for the Boltzmann equation.

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Sommario In questo lavoro viene considerato un modello cinetico per descrivere un gas relativistico. Viene studiata in particolare la propagazione delle onde di piccola ampiezza e si mostra che, data la frequenza del disturbo, il numero d'onda possiede uno spettro continuo. Un'analisi dettagliata mostra però la possibilità di isolare, almeno in senso asintotico, una specie di spettro discreto immerso nel precedente. Questo spettro ricavato dall'analisi asintotica è in accordo coi corrispondenti risultati noti per l'equazione di Boltzmann.

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Partially supported by G.N.F.M. of C.N.R. and M.P.I. contract number (40%) 20120201/81 - (A) - 218142055.     

Space-time perturbation modes for non-linear dynamic analysis of beams

In this work an attempt is made at bridging the powerful perturbation methods of analytical dynamics to the versatile finite element techniques which can readily handle arbitrarily complex structures. The proposed analysis methodology has two distinguishing features. First, a space-time finite element formulation is used, and hence the concept of modes is here naturally extended to that of space-time modes, where the time dependency is implied in the assumed modes. As a result, the partial differential equations of motion are directly reduced to purely algebraic non-linear simultaneous equations. Second, perturbation modes, rather than the usual vibration mode shapes are used and shown to be an appropriate basis for non-linear dynamic analysis. These modes bring information about the non-linearities of the system through the higher order derivatives of the strain and kinetic energies. The procedure is illustrated on non-linear beam problems and the results are compared with those of a full finite element model, i.e., when all the degrees of freedom are considered, as well as with analytical results, when available.     

On a formulation for anisotropic elastoplasticity at finite strains invariant with respect to the intermediate configuration

The paper is concerned with a formulation of anisotropic finite strain inelasticity based on the multiplicative decomposition of the deformation gradient F=F_eF_p. A major feature of the theory is its invariance with respect to rotations superimposed on the inelastic part of the deformation gradient. The paper motivates and shows how such an invariance can be achieved. At the heart of the formulation is the mixed-variant transformation of the structural tensor, defined as the tensor product of the privileged directions of the material as given in a reference configuration, under the action of F_p. Issues related to the plastic material spin are discussed in detail. It is shown that, in contrast to the isotropic case, any flow function formulated purely in terms of stress quantities, necessarily exhibits a non-vanishing plastic material spin. The possible construction of spin-free rates is discussed as well, where it is shown that the flow rule must then depend not only on the stress but on the strain as well.