Erratum: “MARVEL Analysis of the Measured High-Resolution Rovibronic Spectra and Definitive Ideal-Gas Thermochemistry of the 16O2 Molecule” [J. Phys. Chem. Ref. Data 48, 023101 (2019)

The cyano radical (CN) is a key molecule across many different factions of astronomy and chemistry. Accurate, empirical rovibronic energy levels with uncertainties are determined for eight doublet states of CN using the marvel (Measured Active Rotational-Vibrational Energy Levels) algorithm. 40 333 transitions were validated from 22 different published sources to generate 8083 spin-rovibronic energy levels. The empirical energy levels obtained from the marvel analysis are compared to current energy levels from the mollist line list. The mollist transition frequencies are updated with marvel energy level data which brings the frequencies obtained through experimental data up to 77.3percent from the original 11.3percent, with 92.6percent of the transitions with intensities over 10-23 cm molecule-1 at 1000K now known from experimental data. At 2000K, 100.0percent of the partition function is recovered using only marvel energy levels, while 98.2percent is still recovered at 5000K.

Alternative splicing (AS) in single cell is crucial for cell heterogeneity, gene expression and transcriptome diversity. However, given the complexity of AS analysis in single-cell RNA sequencing (scRNA-seq), employing a continuous and iterative process to refine data and uncover relevant latent information is crucial. While several tools have been developed to address various aspects of scRNA-seq AS analysis, a versatile and user-friendly web application that can perform all essential steps of AS analysis on scRNA-seq data is still lacking. Here, we made significant advancements in improving the usability and functionality of MARVEL. Firstly, we developed a Python package that can easily and efficiently generate input files, reducing the technical barrier. Secondly, we developed a Shiny-based R package that extends MARVEL's analysis capabilities to multiple cell populations, enabling interactive, code-free ex-ploration of AS and gene expression dynamics at single-cell level. The package, named ScASplicer (Single-Cell Alternative Splicing Shiny Explorer), provides a user-friendly platform for more efficient and comprehensive single-cell AS analysis.

Frequency metrology of the acetylene lines near 789 nm from lamb-dip measurements

A Marvel (Measured Active Rotational Vibrational Energy Levels) analysis of the available spectroscopic data on methane (12C1H4) is performed. A total of 82173 measured rovibrational transitions were gathered from 96 literature sources and put through the Marvel procedure which led to the determination of 23292 empirical energy levels with uncertainties, up to 9900 cm−1 covering the lowest eight polyads. A comparison with Effective Hamiltonian evaluated levels, variational calculations by the TheoReTS project, and the MeCaSDa database is performed. The new levels generated will be used to improve the upcoming ExoMol MM line list.

A survey of the huge number of measured rovibrational transitions of the 14N216O isotopologue of nitrous oxide is performed which either confirms the positions, the assignments, and the uncertainties of the measurements or refutes at least one of them. Data from 95 literature sources are analyzed and their assignments adjusted to a uniform set of polyads and associated counting numbers. This is an important result of the present study and this canonical set of vibrational state assignments is recommended for future studies. The adjusted list of 67930 transitions (43246 unique ones) then underwent a thorough Marvel (Measured Active Rotational–Vibrational Energy Levels) analysis, yielding 17561 empirical rovibrational energy levels. Uncertainties for these levels are determined using a newly implemented bootstrap approach. The bootstrap uncertainties indicate that the uncertainties for about 1.5% of the energy levels had to be increased significantly, often by more than 10 times compared to previous level uncertainty estimates. This study yields empirical values for 78 band origins of 14N216O for states with ℓ=0, where ℓ is the vibrational angular momentum quantum number. The measured transitions and the empirical energy levels are compared to the SISAM and the recent NOSL-296 line lists with the result that while the overall agreement is good, there are still a number of issues requiring further careful experimental and modeling studies.

Indications of aluminium monoxide in atmospheres of exoplanets are being reported. Studies using high-resolution spectroscopy should allow a strong detection but require high-accuracy laboratory data. A marvel (measured active rotational-vibrational energy levels) analysis is performed for the available spectroscopic data on 27Al16O: 22 473 validated transitions are used to determine 6485 distinct energy levels. These empirical energy levels are used to provide an improved, spectroscopically accurate version of the ExoMol ATP line list for 27Al16O; at the same time, the accuracy of the line lists for the isotopically substituted species 26Al16O, 27Al17O, and 27Al18O is improved by correcting levels in line with the corrections used for 27Al16O. These line lists are available from the ExoMol data base at www.exomol.com.

Accurate rotation-vibration (ro-vibrational) energy levels of the main isotopologue of ozone ( 16 O 3 ) in its ground electronic X ̃ 1 A 1 state are determined by performing MARVEL (Measured Active Rotation Vibration Energy Levels) analysis on measured line positions from 29 sources of data published in scientific literature. A total of 50276 ro-vibrational transitions are considered yielding 13664 MARVEL energy levels of 16 O 3 with their associated uncertainties. The maximum values of the energy and rotational angular momentum quantum number in the MARVEL dataset are 8167.33 cm −1 and J = 67 respectively. Variational nuclear motion calculations of 16 O 3 energy levels are performed and subsequently used to assess and validate the MARVEL results. Comparisons with alternative data compilations based on effective Hamiltonians are also shown.

Quantitative validation of Ames IR intensity and new line lists for 32/33/34S16O2, 32S18O2 and 16O32S18O

Accurate, experimental rovibronic energy levels, with associated labels and uncertainties, are reported for 11 low-lying electronic states of the diatomic molecule, determined using the Marvel (Measured Active Rotational-Vibrational Energy Levels) algorithm. All levels are based on lines corresponding to critically reviewed and validated high-resolution experimental spectra taken from 24 literature sources. The transition data are in the 2–22,160 cm−1 region. Out of the 49,679 measured transitions, 43,885 are triplet–triplet, 5710 are singlet–singlet, and 84 are triplet–singlet transitions. A careful analysis of the resulting experimental spectroscopic network (SN) allows 48,590 transitions to be validated. The transitions determine 93 vibrational band origins of , including 71 triplet and 22 singlet ones. There are 276 (73) triplet–triplet (singlet–singlet) band-heads derived from Marvel experimental energies, 123(38) of which have never been assigned in low- or high-resolution experiments. The highest J value, where J stands for the total angular momentum, for which an energy level is validated is 163. The number of experimentally derived triplet and singlet rovibrational energy levels is 8682 and 1882, respectively. The lists of validated lines and levels for are deposited in the supporting information to this paper.

44 325 measured and assigned transitions of H232S, the parent isotopologue of the hydrogen sulfide molecule, are collated from 33 publications into a single database and reviewed critically. Based on this information, rotation-vibration energy levels are determined for the ground electronic state using the Measured Active Rotational-Vibrational Energy Levels (Marvel) technique. The ortho and para principal components of the measured spectroscopic network of H232S are considered separately. The verified set of 25 293 ortho- and 18 778 para- H232S transitions determine 3969 ortho and 3467 para energy levels. The Marvel results are compared with alternative data compilations, including a theoretical variational linelist.

There are four files provided, as listed in the table in the supplementary information section of the paper.

Rotation-vibration energy levels are determined for the electronic ground state of the acetylene molecule, 12C2H2, using the Measured Active Rotational-Vibrational Energy Levels (Marvel) technique. 37,813 measured transitions from 61 publications are considered. The distinct components of the spectroscopic network linking ortho and para states of the molecule are considered separately. The 20,717 ortho and 17,096 para transitions measured experimentally are used to determine 6013 ortho and 5200 para energy levels. The Marvel results are compared with alternative compilations based on the use of effective Hamiltonians.

Zirconium oxide (ZrO) is an important astrophysical molecule that defines the S-star classification class for cool giant stars. Accurate, empirical rovibronic energy levels, with associated labels and uncertainties, are reported for nine low-lying electronic states of the diatomic molecule. These 8088 empirical energy levels are determined using the Measured Active Rotational-Vibrational Energy Levels algorithm with 23,317 input assigned transition frequencies, 22,549 of which were validated during this study. A temperature-dependent partition function is presented alongside updated spectroscopic constants for the nine low-lying electronic states.

The calcium monohydroxide radical (CaOH) is an important astrophysical molecule relevant to cool stars and rocky exoplanets, among other astronomical environments. Here, we present a consistent set of highly accurate rovibronic (rotation-vibration-electronic) energy levels for the five lowest electronic states ( , , , , and ) of CaOH. A comprehensive analysis of the published spectroscopic literature on this system has allowed 1955 energy levels to be determined from 3204 rovibronic experimental transitions, all with unique quantum number labeling and measurement uncertainties. The data set covers rotational excitation up to J = 62.5 for molecular states below 29,000 cm−1. The analysis was performed using the Measured Active Rotational-Vibrational Energy Levels algorithm, which is a robust procedure based on the theory of spectroscopic networks. The data set provided will significantly aid future interstellar, circumstellar, and atmospheric detections of CaOH, as well as assist in the design of efficient laser cooling schemes in ultracold molecule research and precision tests of fundamental physics.

Critically evaluated rotational-vibrational line positions and energy levels, with associated critically reviewed labels and uncertainties, are reported for two deuterated isotopologues of the H3(+) molecular ion: H2D(+) and D2H(+). The procedure MARVEL, standing for Measured Active Rotational-Vibrational Energy Levels, is used to determine the validated levels and lines and their self-consistent uncertainties based on the experimentally available information. The spectral ranges covered for the isotopologues H2D(+) and D2H(+) are 5.2-7105.5 and 23.0-6581.1 cm(-1), respectively. The MARVEL energy levels of the ortho and para forms of the ions are checked against ones determined from accurate variational nuclear motion computations employing the best available adiabatic ab initio potential energy surfaces of these isotopologues. The number of critically evaluated, validated and recommended experimental (levels, lines) are (109, 185) and (104, 136) for H2D(+) and D2H(+), respectively. The lists of assigned MARVEL lines and levels and variational levels obtained for H2D(+) and D2H(+) as part of this study are deposited in the ESI to this paper.