Assignment Of Lines Research Articles

Assignments of vibrational lines to OD-impurity complexes for adventitious impurities in β-Ga2O3

Hydrogen in β-Ga2O3 passivates shallow impurities and deep-level defects and can have a strong effect on conductivity. More than a dozen O–D vibrational lines have been reported for β-Ga2O3 treated with the heavy isotope of hydrogen, deuterium. To explain the large number of O–D centers that have been observed, the involvement of additional nearby defects and impurities has been proposed. A few O–H centers have been associated with specific impurities that were introduced intentionally during crystal growth. However, definitive assignments of O–H and O–D vibrational lines associated with important adventitious impurities, such as Si and Fe, have been difficult. A set of well-characterized Si-doped β-Ga2O3 epitaxial layers with different layer thicknesses has been deuterated and investigated by vibrational spectroscopy to provide new evidence for the assignment of a line at 2577 cm−1 to an OD–Si complex. The vibrational properties of several of the reported OD-impurity complexes are consistent with the existence of a family of defects with a VGa1ic−D center at their core that is perturbed by a nearby impurity.

An Efficient Method for Screening Rice Breeding Lines Against Races of Magnaporthe oryzae.

Rice blast, caused by Magnaporthe oryzae, is the most destructive rice disease worldwide. The disease symptoms are usually expressed on the leaf and panicle. The leaf disease intensity in controlled environmental conditions is frequently quantified using a 0 to 5 scale, where 0 represents the absence of symptoms, and 5 represents large eyespot lesions. However, this scale restricts the qualitative classification of the varieties into intermediate resistant and susceptible categories. Here, we develop a 0 to 6 scale for blast disease that allows proper assignment of rice breeding lines and varieties into six resistance levels (highly resistant, resistant, moderately resistant, moderately susceptible, susceptible, and highly susceptible). We evaluated 40 common rice varieties against four major blast races (IB1, IB17, IB49, and IE1-K). Varieties carrying the Pi-ta gene were either highly resistant, resistant, or moderately resistant to IB17. The IE1-K race was able to break Pi-ta-mediated resistance of the rice varieties. The Pi-z gene conferred resistance to the IB17 and IE1-K races. The varieties M201, Cheniere, and Frontier were highly susceptible (score 6; 100% disease) to the race IE1-K. Moreover, varieties that were resistant or susceptible to all four blast races also showed similar levels of resistance/susceptibility to blast disease in the field. Taken together, our data proved that the 0 to 6 blast scale can efficiently determine the resistance levels of rice varieties against major blast races. This robust method will assist rice breeding programs to incorporate durable resistance against major and emerging blast races.[Formula: see text] Copyright © 2024 The Author(s). This is an open access article distributed under the CC BY-NC-ND 4.0 International license.

Estimation of standard heterosis and heterotic grouping of elite sorghum [Sorghum bicolor (L) Moench] inbred lines under moisture stress conditions

The development and selection of appropriate parents are prerequisites for sorghum hybrid variety development. The lack of a broad genetic base is the most significant constraint to sorghum crop improvement. The assignment of sorghum germplasm lines to appropriate heterotic groups is critical for increasing sorghum productivity. The experiment was conducted to determine the amount of standard heterosis and to categorize sorghum inbred lines into distinct heterotic groups. In the 2019 main cropping season, 42 sorghum genotypes were tested using an alpha-lattice design with two replications. Combined analysis of variance showed that there was a highly significant difference (p < 0.01) among the genotypes for all studied traits. The maximum grain yield was obtained from the hybrids 4x14 (6.32 tha-1), followed by the hybrids 8x15 (5.92 tha-1), 1x15 (5.88 tha-1), 13x14 (5.78 tha-1) and 6x15 (5.57 tha-1), with an average value of 5.0 tha-1. Similarly, the 4x14 hybrid exhibited a maximum grain yield with 30.71 % heterosis, which was greater than the standard check (ESH-4) for grain yield. The two heterotic (A and B) groups were identified based on their specific combining ability effects, whereas three heterotic groups were identified based on their general combining ability effects to develop superior hybrids from broad base and suitable parents. Finally, based on yield performance, heterotic response and combining ability estimates for grain yield and its components, the hybrid crosses 4x14, 8x15, 1x15, 11x14, 11x15, 13x14, and 6x15 were found to be the most promising and potential hybrids that could be exploited commercially after critical evaluation for their superiority and yield stability across locations over the years.

Abstract A056: Development and application of an epithelial ovarian cancer-specific line of therapy algorithm using real-world data

Abstract Introduction. Characterizing lines of therapy (LoTs) helps researchers describe the epithelial ovarian cancer (EOC) patient treatment journey, but they are not routinely captured in real-world data. Algorithms must therefore be developed to transform individual treatment data into summary LoTs. Special considerations must be made for EOC as maintenance (MTx) therapy, which includes poly ADP ribose polymerase inhibitors (PARPi) and/or bevacizumab, may be given following treatment (Tx) lines. We developed an EOC-specific LoT algorithm and evaluated its performance using real-world data. Methods. Patients were sampled from the Syapse Learning Health Network, a database of cancer patients treated in large community health systems across 25 states in the US and were eligible for inclusion if they were diagnosed with EOC between 01/01/2015 and 09/30/2022 (index date) and had manually curated systemic therapy data. All patients were followed through 12/31/2022. Assignment of Tx and MTx lines and regimens and allowable treatment gaps were based on national treatment guidelines and typical disease course. To distinguish between Tx and MTx lines, all eligible patients who received systemic therapy following the initial diagnosis of EOC were assigned first-line (1L) Tx, and each subsequent LoT was classified as a Tx or MTx line depending on the therapies in the present LoT and one immediately preceding it. Therapies could be added or switched within a LoT, and assigned regimens distinguished between therapies given in combination from switch therapies. A shorter treatment gap was used to identify later LoTs to account for more rapid disease progression. Unexpected regimens were flagged for further evaluation. A subset of patients with advanced stage, non-mucinous EOC who received 1L platinum-based chemotherapy were manually reviewed by a medical oncologist to identify patients who received 1L MTx. Results. There were 2,275 eligible EOC patients. 415 patients with missing, incomplete, or invalid therapy dates were excluded, leaving 1,860 patients in the LoT analysis. Median follow-up was 23 months (IQR, 13-41 months). Nearly half (48%) of the patients received only one LoT; 15% of patients received 3 or more LoTs. Out of all patients, 15% received 1L MTx without any subsequent treatment. The top 1L Tx regimens were platinum and taxane combination, platinum and taxane plus bevacizumab, and platinum alone (73%, 16%, and 2% of patients who received 1L Tx, respectively). The top 1L MTx regimen was PARPi alone, followed by bevacizumab alone and bevacizumab plus PARPi (57%, 35%, and 8% of patients who received 1L MTx, respectively). 1,355 (74%) patients were identified for expert review. Among these, concordance in 1L MTx determination between expert review and the algorithm was 98%. Conclusion. The EOC-specific LoT algorithm performed well: line and regimen distributions aligned with real-world practice and expert clinical review. Researchers may wish to utilize this algorithm for real-world studies of ovarian cancer. Citation Format: Connor Sweetnam, Tirza Areli Calderón Boyle, Sara Burns, Jessica Perhanidis, Matthew Rioth, Rayna K Matsuno. Development and application of an epithelial ovarian cancer-specific line of therapy algorithm using real-world data [abstract]. In: Proceedings of the AACR Special Conference on Ovarian Cancer; 2023 Oct 5-7; Boston, Massachusetts. Philadelphia (PA): AACR; Cancer Res 2024;84(5 Suppl_2):Abstract nr A056.

Ammonia – Formic acid complex: internal rotation analysis, calculations, and new microwave measurements

New analysis and spectra are reported for the gas-phase ammonia-formic acid complex. Calculations to determine the theoretical barrier to internal rotation were conducted and led to the new internal rotation analysis of the dimer. Using the new analysis and calculations, 12 new lines were measured and assigned and included in the present analysis. This is the first internal rotation analysis for this complex. The measurements were made in the 7–22 GHz range using two Flygare-Balle type pulsed beam Fourier transform microwave (FTMW) spectrometers. The complex was analyzed as a hindered rotor and 20 A and 16 E state transitions were fit with the XIAM5 program. The rotational constants were determined to have the following values: A = 11970.19(9) MHz, B = 4331.479(4) MHz, and C = 3227.144(4) MHz. Rotational constants, quadrupole coupling constants, and internal rotor parameters were fit to the spectrum. Double resonance was used to verify line assignments and access higher frequencies. The barrier to internal rotation was found to be 195.18(7) cm−1. High level calculations are in good agreement with experimental values. The calculated V3 barrier values range from 168.3 to 212.8 cm−1.

Frequency and Prognostic Impact of Aberrant Antigens Expression among Egyptian Adult Acute Leukemia.

Aberrant antigen expression was reported to be due to genetic and epigenetic dysregulation. This study aimed to address aberrant antigen expression and its link to poor prognostic genetic markers in acute leukemia patients. This study included 432 newly diagnosed acute leukemia patients (AML, B-ALL). For all included patients blast cells expression for line assignment CD33 CD13 on B-All and CD7 on cytogenetically normal-AML blasts was assessed by flow cytometry in parallel to FLT3 and Philadelphia and philadelphia like chromosome in B-ALL. From the total 432 cases of acute leukemia, the most frequent aberrant antigen expressed in B acute lymphoid leukemia (ALL) was CD33 (23.3%) followed by CD13(16.7%); while the most frequent one in AML was CD7 (16.7%). Aberrant myeloid phenotype in B-ALL was associated with lower mean total leukocytes count (TLC), low platelets count, positive Philadelphia like chromosome, shorter overall survival compared to the B-ALL without. Aberrant lymphoid phenotype (CD7) in AML was associated with a higher platelets count, FLT3 mutation, shorter disease-free and overall survival compared to those patients without. CD7 aberrant antigen expression is frequently detected in patients with CN-AML and frequently associated with FLT3 mutation. While in patients with B-ALL the most frequently detected ones are CD33 and CD13 which are frequently associated with Philadelphia like chromosome.

Raman Spectroscopy of Formamidinium-Based Lead Mixed-Halide Perovskite Bulk Crystals.

In recent years, there has been an impressively fast technological progress in the development of highly efficient lead halide perovskite solar cells. Nonetheless, the stability of perovskite films and associated solar cells remains a source of uncertainty and necessitates sophisticated characterization techniques. Here, we report low- to mid-frequency resonant Raman spectra of formamidinium-based lead mixed-halide perovskites. The assignment of the different Raman lines in the measured spectra is assisted by DFT simulations of the Raman spectra of suitable periodic model systems. An important result of this work is that both experiment and theory point to an increase of the stability of the perovskite structure with increasing chloride doping concentration. In the Raman spectra, this is reflected by the appearance of new lines due to the formation of hydrogen bonds. Thus, higher chloride doping results in less torsional motion and lower asymmetric bending contributing to higher stability. This study yields a solid basis for the interpretation of the Raman spectra of formamidinium-based mixed-halide perovskites, furthering the understanding of the properties of these materials, which is essential for their full exploitation in solar cells.

LED-based Fourier spectroscopy of HD17O in the range of 10000-11300 cm−1. Energy structure of (022), (102), (080), (400), (003), (211), (051), (131), (320), (032), (112) resonating states

We report our investigation of the HD17О absorption spectrum in the range of 10,000–11,300 cm−1. The measurements were performed using an IFS-125 M Fourier spectrometer with a resolution of 0.02 cm−1 at a pressure of 29 mbar and an optical path length of 2400 cm. An EDEN-1L53 LED was used as a light source giving a maximum radiation intensity in the region of 0.95 µm. The absorption spectrum was analyzed using a set of software programs capable of searching for spectral lines, fitting line parameters, and making line assignments. As a result of the analysis, experimental information was obtained for the first time on the parameters of 1137 spectral lines assigned to 12 vibrational bands of HD17О, and 364 vibrational-rotational energy levels of the (022), (102), (080), (400), (003), (211), (051), (131), (320), (032), and (112) vibrational states were determined. The obtained experimental results are compared with calculated data.

Optimal Location and Line Assignment for Electric Bus Charging Stations

This article considers an optimization problem aiming at planning the service stations to recharge a fleet of electric buses (EBs) for public transportation. The planning problem includes the selection of the sites of the stations (among a set of pre-specified eligible sites) and their sizing (both in terms of the number of sockets and maximum output power). The optimization problem also integrates issues related to the assignment of the various lines to the activated stations and the bus fleet's sizing. The formalization of the optimization problem is carried out by taking into account the nonlinear charging process characteristic of the batteries of EBs. The optimization problem is defined as a minimum cost design while guaranteeing a minimum quality level of the service, represented in this case by a minimum frequency for each of the lines. The overall decision problem turns out to be a mixed nonlinear one. It can be efficiently solved by common commercial software tools for moderate-medium problem sizes, as demonstrated in the presented application.

Off axis integrated cavity output spectroscopy of deuterated water isotopologues in 7178–7196 cm−1 spectral region

Water is one of the most abundant molecules on the earth and its isotopic composition measurements find application in various fields. Even though it is an extensively studied molecule, many absorption lines of its isotopologues are still unknown. In the recent years, a significantly improved sensitivity of spectroscopic methods has brought forth a scope of studying the weak and extremely challenging molecular transitions. The paper describes an off axis integrated cavity output spectroscopic investigation the deuterated water isotopologues, viz. HD16O, HD17O and HD18O, in the 7178–7196 cm−1 spectral region. A few new ro-vibrational transitions of HD18O are reported along with their line strengths and assignments. Apart from this, observation of extremely weak transitions of deuterated water isotopologues and comparison with existing database and published data is also presented. The present study will find application in field of accurate and sensitive HD16O, HD17O and HD18O detections.

Elucidating the Role of Noncovalent Interactions in Favipiravir, a Drug Active against Various Human RNA Viruses; a 1H-14N NQDR/Periodic DFT/QTAIM/RDS/3D Hirshfeld Surfaces Combined Study.

Favipiravir (6-fluoro-3-hydroxypyrazine-2-carboxamide, FPV), an active pharmaceutical component of the drug discovered and registered in March 2014 in Japan under the name Avigan, with an indication for pandemic influenza, has been studied. The study of this compound was prompted by the idea that effective processes of recognition and binding of FPV to the nucleic acid are affected predominantly by the propensity to form intra- and intermolecular interactions. Three nuclear quadrupole resonance experimental techniques, namely 1H-14N cross-relaxation, multiple frequency sweeps, and two-frequency irradiation, followed by solid-state computational modelling (density functional theory supplemented by the quantum theory of atoms in molecules, 3D Hirshfeld Surfaces, and reduced density gradient) approaches were applied. The complete NQR spectrum consisting of nine lines indicating the presence of three chemically inequivalent nitrogen sites in the FPV molecule was detected, and the assignment of lines to particular sites was performed. The description of the nearest vicinity of all three nitrogen atoms was used to characterize the nature of the intermolecular interactions from the perspective of the local single atoms and to draw some conclusions on the nature of the interactions required for effective recognition and binding. The propensity to form the electrostatic N-H···O, N-H···N, and C-H···O intermolecular hydrogen bonds competitive with two intramolecular hydrogen bonds, strong O-H···O and very weak N-H···N, closing the 5-member ring and stiffening the structure, as well as π···π and F···F dispersive interactions, were analysed in detail. The hypothesis regarding the similarity of the interaction pattern in the solid and the RNA template was verified. It was discovered that the -NH2 group in the crystal participates in intermolecular hydrogen bonds N-H···N and N-H···O, in the precatalytic state only in N-H···O, while in the active state in N-H···N and N-H···O hydrogen bonds, which is of importance to link FVP to the RNA template. Our study elucidates the binding modes of FVP (in crystal, precatalytic, and active forms) in detail and should guide the design of more potent analogues targeting SARS-CoV-2. Strong direct binding of FVP-RTP to both the active site and cofactor discovered by us suggests a possible alternative, allosteric mechanism of FVP action, which may explain the scattering of the results of clinical trials or the synergistic effect observed in combined treatment against SARS-CoV-2.

Luminescent Properties of Phosphonate Ester-Supported Neodymium(III) Nitrate and Chloride Complexes.

This study examines the synthesis of two geminal bisphosphonate ester-supported Ln3+ complexes [Ln(L3)2(NO3)3] (Ln = Nd3+ (5), La3+ (6)) and optical properties of the neodymium(III) complex. These results are compared to known mono-phosphonate ester-based Nd3+ complexes [Nd(L1/L2)3X3]n (X = NO3-, n = 1; Cl-, n = 2) (1-4). The optical properties of Nd3+ compounds are determined by micro-photoluminescence (µ-PL) spectroscopy which reveals three characteristic metal-centered emission bands in the NIR region related to transitions from 4F3/2 excited state. Additionally, two emission bands from 4F5/2, 2H9/2 → 4IJ (J = 11/2, 13/2) transitions were observed. PL spectroscopy of equimolar complex solutions in dry dichloromethane (DCM) revealed remarkably higher emission intensity of the mono-phosphonate ester-based complexes in comparison to their bisphosphonate ester congener. The temperature-dependent PL measurements enable assignment of the emission lines of the 4F3/2 → 4I9/2 transition. Furthermore, low-temperature polarization-dependent measurements of the transitions from R1 and R2 Stark sublevel of 4F3/2 state to the 4I9/2 state for crystals of [Nd(L3)2(NO3)3] (5) are discussed.

Electronic structure of oxidized nitrogen-doped graphene nanoflakes. Temperature dependence of paramagnetic response, aging and thermocycling

Being widely used in many applications the oxidized nitrogen-doped graphene nanoflakes (N-GNFox) are subjected to chemical composition change due to the aging, thermal and oxygen treatment. These processes were studied for the first time by electron paramagnetic resonance (EPR) spectroscopy and X-ray photoelectron spectroscopy (XPS). The 3.5 years aging of the sample increased the oxygen and decreased the carbon contents, reduces the dispersion of atom around the paramagnetic centers and causes a change in the surrounding of the centers. The EPR spectra consist of the narrow and broad components which exhibit the Curie-Weiss and Pauli behaviors. The assignment of the EPR spectrum lines to localized and mobile electrons is discussed in connection with the temperature dependence of the intensity of paramagnetic response and conduction mechanism. The results of this work can be useful in explanation of the properties of carbon nanomaterials when used in modern devices and processes.

Robust counterpart mathematical models for balancing, sequencing, and assignment of robotic U-shaped assembly lines with considering failures and setup times

Robust counterpart mathematical models for balancing, sequencing, and assignment of robotic U-shaped assembly lines with considering failures and setup times

The ammonia absorption spectrum between 4700 and 5650 cm[formula omitted

Room temperature absorption spectra of ammonia were recorded by high-resolution Fourier transform spectroscopy in the 4700–5600 cm−1 range at four pressures (13, 46, 140, and 304 Pa). Additionally, we use an existing Kitt Peak spectrum to extend the analysis up to 5650 cm−1. In total, 9110 absorption lines with intensity ranging from 1×10−25 to 1.6×10−20 cm/molecule were retrieved, for the two principal isotopologues. Another Kitt Peak spectrum was used to identify 505 15NH3 transitions within the experimental line list. The rovibrational assignments of the 14NH3 lines relied on the position and intensity agreement with the C2018 theoretical line list (Coles et al. JQSRT 2018;219 199–212) and were validated by the systematic use of Lower State Combination Difference (LSCD) relations. In the process, a number of intensity transfer between nearby transitions were identified. Finally, 6562 transitions were assigned to 61 vibrational bands of the main isotopologue, 14NH3, representing 98.85% of the C2018 integrated absorption at room temperature in the region. The upper state empirical energy of a total of 2215 rovibrational levels of 14NH3 were derived. Most of them are newly reported. The comparison with the current HITRAN2020 list is discussed. A recommended line list for ammonia in natural isotopic abundance is provided for the studied region.

An EDA-based method for solving electric vehicle charging scheduling problem under limited power and maximum imbalance constraints

Electronic vehicles (EVs) are receiving increasing attention to addressing global warming challenges since fossil fuel is replaced with fuel cell technology. Hence, new challenges arise as demands have increased for using EVs. One of these challenges is the long waiting time of charging EVs spent in queues, especially during peak hours. So, in this study, we aim to propose an efficient method for the electric vehicle charging scheduling problem (EVCSP), which an actual charging station inspires. The most important constraint in this problem is balancing power consumption between charging lines, leading to a limited number of devices that can be charged simultaneously. Also, in this problem, EVs may have interrelationships with each other during the scheduling procedure. So, the estimation of distribution algorithm (EDA) as a competent method in handling the possible relations among decision variables is applied in our proposed hybrid EDA-based solving method. Our proposed method comprises two EDAs, a Markov network-based EDA and a Mallows model-based EDA. It achieves an appropriate schedule and charging line assignment simultaneously while minimizing the total tardiness considering problem constraints. We compared our method with a constraint programming (CP) model and the state-of-art meta-heuristic methods in terms of the objective function value by simulation on a benchmark dataset. Results from the experimental study show significant improvement in solving the introduced EVCSPs.

High-resolution spectra of [formula omitted] overtone of trans-formic acid in the supersonic jet

First high-resolution low-temperature spectrum of the 2νOH overtone of trans-formic acid have been measured using direct-absorption laser spectroscopy. The supersonic cooling in the jet expansion to 37 K has dramatically simplified the complex ro-vibrational structure of the band due to the thermal depopulation of higher-lying rotational states. Altogether, 597 lines have been measured with a line-position accuracy better than 0.001 cm−1, and 441 of them have been reliably assigned using a custom-build program for a line-by-line assignment using the ground state combination differences. In total, 39 low-lying upper rotational states of the overtone vibration have been calculated from these line assignments. Moreover, some additional states have been also identified and tentatively assigned to a bath of dark states present in this spectral region. A global fit using A-reduced Watson’s type Hamiltonian in Ir representation has been performed to obtain several ro-vibrational constants for the 2νOH vibration. In addition, the fit demonstrates the effect of numerous perturbations in the rotational structure.

Single-Color Isomer-Resolved Spectroscopy.

Structural isomers, such as conformers or tautomers, are of significant importance across chemistry and biology, as they can have different functionalities. In gas-phase experiments using molecular beams, formation of many different isomers cannot be prevented, and their presence significantly complicates the assignment of spectral lines. Current isomer-resolved spectroscopic techniques heavily rely on theoretical calculations or make use of elaborate double-resonance schemes. We show here that isomer-resolved spectroscopy can also be performed using a single tunable laser. In particular, we demonstrate single-color isomer-resolved spectroscopy by utilizing electrostatic deflection to spatially separate the isomers. We show that for 3-aminophenol we can spatially separate the syn and anti conformers and use these pure samples to perform high-resolution REMPI spectroscopy, making the assignment of transitions to a particular isomer trivial, without any additional a priori information. This approach allows one to add isomer specificity to any molecular-beam-based experiment.

A robust approach to integrated wireless charging infrastructure design and bus fleet size optimization

Due to the advantage of low emissions, electric buses are an appealing option for public bus systems. However, the driving range restriction and long charging time requirement of electric bus systems limit their development in practice. Wireless power transfer (WPT) is able to charge buses en route and makes electric bus systems more flexible. We consider a multiline transit system in which each bus line is associated with a given number of trips. We propose a new WPT location problem incorporating operational-level information, such as the number of trips for each line. The WPT location is restricted to bus stops that have a less negative impact on normal traffic and are good candidates for WPT installation. The problem is formulated as mixed integer programming (MIP). It simultaneously determines the WPT location, the length of the charging lane, the number and line assignment of buses and battery size. In addition, due to widespread uncertainty in energy consumption and charging, we propose a robust model, which can be reformulated into a tractable deterministic equivalent MIP model so that reliable bus operation can be obtained. Numerical experiments are conducted with two real bus systems. The solutions of the robust model indicate high robustness against uncertainty.

Ro-vibrational spectral features and pressure broadening dynamics of dideutero-methane (12CH2D2) in the ν9(B2) fundamental band

Dideutero-methane 12CH2D2 is unique among all the methane isotopomers because of its asymmetric-top nature. Here, we first report the fine ro-vibrational gas-phase spectra of 12CH2D2 isotopomer in the a-type ν9 (B2-symmetry) fundamental band near 7.8 µm using ultra-sensitive cavity ring-down spectroscopy (CRDS) instrument in the mid-infrared spectral region. We utilized Gaussian 16 to calculate the relevant spectroscopic parameters of 12CH2D2 and subsequently performed the PGOPHER simulation for precise assignments of the fine ro-vibrational lines of 12CH2D2. Further, we conducted the pressure broadening dynamics of 12CH2D2 isotopomer with various foreign gases and accurately determined the pressure broadening coefficients, γi in cm−1 atm−1 [i = He, Ar, N2, Hydrogen mixture(H2 + N2) and zero air] of various transition lines of 12CH2D2.