Explore the vast range of titles available.

NMR spectroscopy is uniquely suited for atomic resolution studies of biomolecules such as proteins, nucleic acids and metabolites, since detailed information on structure and dynamics are encoded in positions and line shapes of peaks in NMR spectra. Unfortunately, accurate determination of these parameters is often complicated and time consuming, in part due to the need for different software at the various analysis steps and for validating the results. Here, we present an integrated, cross-platform and open-source software that is significantly more versatile than the typical line shape fitting application. The software is a completely redesigned version of PINT ( https://pint-nmr.github.io/PINT/ ). It features a graphical user interface and includes functionality for peak picking, editing of peak lists and line shape fitting. In addition, the obtained peak intensities can be used directly to extract, for instance, relaxation rates, heteronuclear NOE values and exchange parameters. In contrast to most available software the entire process from spectral visualization to preparation of publication-ready figures is done solely using PINT and often within minutes, thereby, increasing productivity for users of all experience levels. Unique to the software are also the outstanding tools for evaluating the quality of the fitting results and extensive, but easy-to-use, customization of the fitting protocol and graphical output. In this communication, we describe the features of the new version of PINT and benchmark its performance.

Determining the electron neutrino mass by electron capture in 163Ho relies on an accurate understanding of the differential electron capture nuclear decay rate as a function of the distribution of the total decay energy between the neutrino and electronic excitations. The resulting spectrum is dominated by resonances due to local atomic multiplet states with core holes. Coulomb scattering between electrons couples the discrete atomic states, via Auger-Meitner decay, to final states with free electrons. The atomic multiplets are above the auto-ionisation energy, such that the delta functions representing these discrete levels turn into a superposition of Lorentzian, Mahan- and Fano-like line-shapes. We present an ab initio method to calculate nuclear decay modifications due to such processes. It includes states with multiple correlated holes in local atomic orbitals interacting with unbound Auger-Meitner electrons. A strong energy-dependent, asymmetric broadening of the resonances in good agreement with recent experiments is found. We present a detailed analysis of the mechanisms determining the final spectral line-shape and discuss both the Fano interference between different resonances, as well as the energy dependence of the Auger-Meitner Coulomb matrix elements. The latter mechanism is shown to be the dominant channel responsible for the asymmetric line-shape of the resonances in the electron capture spectrum of 163Ho.

Line shape control is the most critical step in the construction of high‐speed railway bridges. The deflection of long‐span bridges (such as cable‐stayed bridges) is more complex as a multipoint elastic‐supported system, especially during track slab construction. Accurately predicting the line shape of the main girder during the track‐slab paving process is an essential prerequisite for ensuring the track regularity of the high‐speed railway. Therefore, this article proposes a method for identifying flexibility and predicting deflections of a multipoint elastic‐supported structure based on impact vibration testing. First, the cable‐stayed bridge model is transformed into a multipoint elastic‐supported model based on mechanics, and its vibration equation is derived. The modal parameters of the vibration equation are solved, and the flexibility matrix of the multipoint elastic‐supported structure model is further deduced. Subsequently, the proposed theoretical method is verified by the finite element model. Finally, the high‐speed railway cable‐stayed bridge, taking the main girder deflection during the track‐slab paving process as an example, is predicted for three cases: no‐track slab, two‐track slabs, and full‐track slabs. The predicted deflection and measured deflection are generally consistent, with an average error of only 6%. The proposed method can be used to determine the deflection of track‐slabs paving and improve construction efficiency.

Remote sensing of HDO and CH4 could provide valuable information on environmental and climatological studies. In a recent contribution, we reported a 3.53 μm distributed feedback (DFB) inter-band cascade laser (ICL)-based heterodyne radiometer. In the present work, we present the details of measurements and inversions of HDO and CH4 at Dunhuang, Northwest of China. The instrument line shape (ILS) of laser heterodyne radiometer (LHR) is discussed firstly, and the spectral resolution is about 0.004 cm−1 theoretically according to the ILS. Furthermore, the retrieval algorithm, optimal estimation method (OEM), combined with LBLRTM (Line-by-line Radiative Transfer Model) for retrieving the densities of atmospheric HDO and CH4 are investigated. The HDO densities were retrieved to be less than 1.0 ppmv, while the CH4 densities were around 1.79 ppmv from 20 to 24 July 2018. The correlation coefficient of water vapor densities retrieved by LHR and EM27/SUN is around 0.6, the potential reasons for the differences were discussed. Finally, in order to better understand the retrieval procedure, the Jacobian value and the Averaging Kernels are also discussed.

The Greenhouse Gases Monitoring Instrument is based on the spectroscopic principle of spatial heterodyne spectroscopy technology and has the characteristics of no moving parts, a hyperspectral resolution, and a large luminous flux. The instrumental line shape function is one of the most important parameters characterizing the features of the instrument, and it plays a vital role in the system error analysis of the instrument’s measurements. To accurately obtain the instrumental line shape function of a spatial heterodyne spectrometer during the on-orbit period and improve the accuracy of gas concentration retrieval, this study develops a method to model and characterize the characteristics of the instrumental line shape function, including modulation loss and phase error. This study employs the solar calibration spectrum in the 1.568–1.583 μm bands to conduct iterative calculations of the instrumental line shape function error model. After the instrumental line function is updated, the average relative deviation is reduced from 1.83% to 0.756% between the theoretical and measured solar spectra. Additionally, the average relative deviation is reduced from 7.049% to 2.106% between the GMI nadir and theoretical nadir spectra. The findings demonstrate that updating the instrumental line shape function mitigates the impact of variations in the spectrometer’s instrumental line shape due to alterations in the orbital environment. This study offers a dependable reference for both the enhancement and oversight of a spectrometer’s instrumental line shape function, along with an investigation of shifts in instrument parameters.

The Chinese carbon dioxide measurement satellite (TanSat) has collected a large number of measurements in the solar calibration mode. To improve the accuracy of XCO2 retrieval, the Instrument Line Shape (ILS, also known as the slit function) must be accurately determined. In this study, we characterized the on-orbit ILS of TanSat by fitting measured solar irradiance from 2017 to 2018 with a well-calibrated high-spectral-resolution solar reference spectrum. We used various advanced analytical functions and the stretch/sharpen of the tabulated preflight ILS to represent the ILS for each wavelength window, footprint, and band. Using super Gaussian+P7 and the stretch/sharpen functions substantially reduced the fitting residual in O2 A-band and weak CO2 band compared with using the preflight ILS. We found that the difference between the derived ILS width and on-ground preflight ILS was up to −3.5% in the weak CO2 band, depending on footprint and wavelength. The large amplitude of the ILS wings, depending on the wavelength, footprint, and bands, indicated possible uncorrected stray light. Broadening ILS wings will cause additive offset (filling-in) on the deep absorption lines of the spectra, which we confirmed using offline bias correction of the solar-induced fluorescence retrieval. We estimated errors due to the imperfect ILS using simulated TanSat spectra. The results of the simulations showed that XCO2 retrieval is sensitive to errors in the ILS, and 4% uncertainty in the full width of half maximum (FWHM) or 20% uncertainty in the ILS wings can induce an error of up to 1 ppm in the XCO2 retrieval.

We develop a new all-dielectric metasurface for designing high quality-factor ( -factor) quasi-bound states in the continuum (quasi-BICs) using asymmetry kite-shaped nanopillar arrays. The -factors of quasi-BICs follow the quadratic dependence on the geometry asymmetry, and meanwhile their resonant spectral profiles can be readily tuned between Fano and Lorentzian lineshapes through the interplay with the broadband magnetic dipole mode. The third-harmonic signals of quasi-BIC modes exhibit a gain from 43.4- to 634-fold enhancement between samples with an axial-length difference of 15 nm and 75 nm when reducing the numerical aperture of the illuminating objective lenses in nonlinear measurement, which is attributed to the increasing illumination spot size and the less contribution from the large oblique incident light for establishing quasi-BIC modes with high- spectral profile and strong near-field intensity. The silicon-based metasurfaces with their simple geometry are facile for large-area fabrication and open new possibilities for the optimization of upconversion processes to achieve efficient nonlinear devices.

Using the analysis of the elastic lines distortions of the diffraction spectra with the involvement of the high order central moments of the distribution, the sensitivity of the developed technique to the presence of an admixture of a bulk component in nanocomposite materials was estimated. Cases for the main types of instrumental resolution functions of diffractometers and functions describing the response from materials embedded in the pore space of nanomatrices such as SBA-15, MCM-41, MCM-48, etc., are considered.

We report super broad non-Hermitian line shape from out-of-phase and in-phase photon-phonon dressing (quantization) in Eu3+: NaYF4 and Eu3+: BiPO4 nanocrystals. The line shape is controlled by changing time gate position, time gate width, power, temperature, sample, photomultiplier tubes, and laser. We observed that the fluorescence (FL) line-shape contrasts are 69.23% for Eu3+: BiPO4 and 43.75% for Eu3+: NaYF4, owing to the stronger out-of-phase photon-phonon dressing (destructive quantization). Moreover, we observed that the spontaneous four-wave mixing (SFWM) line shape was approximately three times wider at 300 K than at 77 K for the [(12:1)-phase] Eu3+: NaYF4 due to more high-frequency in-phase phonon dressing (strong constructive quantization). Furthermore, we showed that the noise line-shape width remains unchanged for Eu3+: BiPO4 (16 nm) and Eu3+: NaYF4 (12 nm) due to out-of-phase and in-phase photon-phonon dressing balance. Such results have potential applications in multi-channel band stop filter.

Symmetric Lorentzian and asymmetric Fano line shapes are fundamental spectroscopic signatures that quantify the structural and dynamical properties of nuclei, atoms, molecules, and solids. This study introduces a universal temporal-phase formalism, mapping the Fano asymmetry parameter q to a phase φ of the time-dependent dipole response function. The formalism is confirmed experimentally by laser-transforming Fano absorption lines of autoionizing helium into Lorentzian lines after attosecond-pulsed excitation. We also demonstrate the inverse, the transformation of a naturally Lorentzian line into a Fano profile. A further application of this formalism uses quantum-phase control to amplify extreme-ultraviolet light resonantly interacting with He atoms. The quantum phase of excited states and its response to interactions can thus be extracted from line-shape analysis, with applications in many branches of spectroscopy.