cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.6084/m9.figshare.16802878
title: First analysis of the ν<sub>2</sub>+ν<sub>7</sub> and ν<sub>2</sub>+ν<sub>9</sub> and ν<sub>2</sub>+ν<sub>6</sub> combination bands of HNO<sub>3</sub>: evidence of perturbations due to large amplitude OH torsion in the 2<sup>1</sup>9<sup>1</sup> excited state

description: This paper is the first of two back-to-back works, whose goal is to update the existing line positions and intensities spectroscopic parameters for the 5.8 µm region of nitric acid in the HITRAN or GEISA spectroscopic databases. This first study is devoted to the generation of first linelists for the ν<sub>2</sub>+ν<sub>9</sub>-ν<sub>9</sub>, ν<sub>2</sub>+ν<sub>7</sub>-ν<sub>7</sub> and ν<sub>2</sub>+ν<sub>6</sub>-ν<sub>6</sub> hot bands in the 5.8 µm region, whereas the second study will concern the positions and intensities for the ν<sub>2</sub> band centred at 1709.567 cm<sup>−1</sup>. High-resolution Fourier transform spectra were recorded in the 5.8 µm and in the 4.2–4.6 µm spectral ranges. The identification of the ν<sub>2</sub>+ν<sub>9</sub>, ν<sub>2</sub>+ν<sub>7</sub> and ν<sub>2</sub>+ν<sub>6</sub> bands of HNO<sub>3</sub> at 2165.0036, 2285.9657 and 2351.216 cm<sup>−1</sup>, respectively, was performed, and several assignments were confirmed by searching for ν<sub>2</sub>+ν<sub>9</sub>-ν<sub>9</sub> and ν<sub>2</sub>+ν<sub>7</sub>-ν<sub>7</sub> transitions within those of ν<sub>2</sub> at 5.8 µm. Both ν<sub>2</sub>+ν<sub>6</sub> and ν<sub>2</sub>+ν<sub>9</sub> bands are highly perturbed. Surprisingly, both ν<sub>2</sub>+ν<sub>9</sub> and ν<sub>2</sub>+ν<sub>9</sub>-ν<sub>9</sub> bands exhibit large amplitude torsional splittings of ∼0.043 cm<sup>−1</sup>. This is presumed to be due to the existence of an anharmonic resonance that couples together the 2<sup>1</sup>9<sup>1</sup> energy levels with those of a dark state involving high excitation in the ν<sub>9</sub> large amplitude OH torsional mode.
DOI: 10.6084/m9.figshare.14994775
title: The ν4 bands at 11 µm: linelists for the Trans- and Cis- conformer forms of nitrous acid (HONO) in the 2019 version of the GEISA database

description: Using parameters of line positions and line intensities existing in the literature for the Trans- and Cis- conformer forms of nitrous acid (HONO), we generated, for the first time, a linelist of positions, intensities, and line shape parameters for the ν<sub>4</sub> bands of nitrous acid located at 790.117 and 851.943 cm<sup>−1</sup> for the Trans- and Cis- conformers, respectively. A validation of this linelist was performed using spectra recorded by the IASI (Interféromètre Atmosphérique de Sondage Infrarouge) satellite instrument in February 2009 during the (rather) exceptional conditions of the large Australian bush fires. This list, which is now included in the 2020 version of the GEISA database (https://geisa.aeris-data.fr/), is of potential interest for the IASI-NG (Infrared Atmospheric Sounding Interferometer – New Generation) instrument which will be launched on board the METOP-SG satellite in 2021.
DOI: 10.6084/m9.figshare.16802878.v2
title: First analysis of the ν<sub>2</sub>+ν<sub>7</sub> and ν<sub>2</sub>+ν<sub>9</sub> and ν<sub>2</sub>+ν<sub>6</sub> combination bands of HNO<sub>3</sub>: evidence of perturbations due to large amplitude OH torsion in the 2<sup>1</sup>9<sup>1</sup> excited state

description: This paper is the first of two back-to-back works, whose goal is to update the existing line positions and intensities spectroscopic parameters for the 5.8 µm region of nitric acid in the HITRAN or GEISA spectroscopic databases. This first study is devoted to the generation of first linelists for the ν<sub>2</sub>+ν<sub>9</sub>-ν<sub>9</sub>, ν<sub>2</sub>+ν<sub>7</sub>-ν<sub>7</sub> and ν<sub>2</sub>+ν<sub>6</sub>-ν<sub>6</sub> hot bands in the 5.8 µm region, whereas the second study will concern the positions and intensities for the ν<sub>2</sub> band centred at 1709.567 cm<sup>−1</sup>. High-resolution Fourier transform spectra were recorded in the 5.8 µm and in the 4.2–4.6 µm spectral ranges. The identification of the ν<sub>2</sub>+ν<sub>9</sub>, ν<sub>2</sub>+ν<sub>7</sub> and ν<sub>2</sub>+ν<sub>6</sub> bands of HNO<sub>3</sub> at 2165.0036, 2285.9657 and 2351.216 cm<sup>−1</sup>, respectively, was performed, and several assignments were confirmed by searching for ν<sub>2</sub>+ν<sub>9</sub>-ν<sub>9</sub> and ν<sub>2</sub>+ν<sub>7</sub>-ν<sub>7</sub> transitions within those of ν<sub>2</sub> at 5.8 µm. Both ν<sub>2</sub>+ν<sub>6</sub> and ν<sub>2</sub>+ν<sub>9</sub> bands are highly perturbed. Surprisingly, both ν<sub>2</sub>+ν<sub>9</sub> and ν<sub>2</sub>+ν<sub>9</sub>-ν<sub>9</sub> bands exhibit large amplitude torsional splittings of ∼0.043 cm<sup>−1</sup>. This is presumed to be due to the existence of an anharmonic resonance that couples together the 2<sup>1</sup>9<sup>1</sup> energy levels with those of a dark state involving high excitation in the ν<sub>9</sub> large amplitude OH torsional mode.
DOI: 10.6084/m9.figshare.19355000
title: Ultraprecise relative energies in the (2 0 0) vibrational band of H<sub>2</sub><sup>16</sup>O

description: The technique of Noise-Immune Cavity Enhanced Optical Heterodyne Molecular Spectroscopy (NICE-OHMS) is employed to detect rovibrational transitions of H216O at wavelengths of 1.4 μm. This intracavity-saturation approach narrows down the typical Doppler-broadened linewidths of about 600 MHz to the sub-MHz domain. The locking of the spectroscopy laser to a frequency-comb laser and the assessment of collisional and further line broadening effects result in transition frequencies with an absolute uncertainty below 10 kHz. The lines targeted for measurement are selected by the spectroscopic-network-assisted precision spectroscopy (SNAPS) approach. The principal aim is to derive precise and accurate relative energies from a limited set of Doppler-free transitionsH216O. The 71 newly observed lines, combined with further highly accurate literature transitions, allow the determination of the relative energies for all of the 59 rovibrational states up to <i>J</i> = 6 within the (v1v2v3)=(200) vibrational parent of H216O, where <i>J</i> is the overall rotational quantum number and v1, v2, and v3 are quantum numbers associated with the symmetric stretch, bend, and antisymmetric stretch normal modes, respectively. An experimental curiosity of this study is that for strong transitions an apparent signal inversion in the Lamb-dip spectra is observed; a novelty reserved to the NICE-OHMS technique.
DOI: 10.6084/m9.figshare.19355000.v1
title: Ultraprecise relative energies in the (2 0 0) vibrational band of H<sub>2</sub><sup>16</sup>O

description: The technique of Noise-Immune Cavity Enhanced Optical Heterodyne Molecular Spectroscopy (NICE-OHMS) is employed to detect rovibrational transitions of H216O at wavelengths of 1.4 μm. This intracavity-saturation approach narrows down the typical Doppler-broadened linewidths of about 600 MHz to the sub-MHz domain. The locking of the spectroscopy laser to a frequency-comb laser and the assessment of collisional and further line broadening effects result in transition frequencies with an absolute uncertainty below 10 kHz. The lines targeted for measurement are selected by the spectroscopic-network-assisted precision spectroscopy (SNAPS) approach. The principal aim is to derive precise and accurate relative energies from a limited set of Doppler-free transitionsH216O. The 71 newly observed lines, combined with further highly accurate literature transitions, allow the determination of the relative energies for all of the 59 rovibrational states up to <i>J</i> = 6 within the (v1v2v3)=(200) vibrational parent of H216O, where <i>J</i> is the overall rotational quantum number and v1, v2, and v3 are quantum numbers associated with the symmetric stretch, bend, and antisymmetric stretch normal modes, respectively. An experimental curiosity of this study is that for strong transitions an apparent signal inversion in the Lamb-dip spectra is observed; a novelty reserved to the NICE-OHMS technique.
DOI: 10.6084/m9.figshare.14994775.v2
title: The ν4 bands at 11 µm: linelists for the Trans- and Cis- conformer forms of nitrous acid (HONO) in the 2019 version of the GEISA database

description: Using parameters of line positions and line intensities existing in the literature for the Trans- and Cis- conformer forms of nitrous acid (HONO), we generated, for the first time, a linelist of positions, intensities, and line shape parameters for the ν<sub>4</sub> bands of nitrous acid located at 790.117 and 851.943 cm<sup>−1</sup> for the Trans- and Cis- conformers, respectively. A validation of this linelist was performed using spectra recorded by the IASI (Interféromètre Atmosphérique de Sondage Infrarouge) satellite instrument in February 2009 during the (rather) exceptional conditions of the large Australian bush fires. This list, which is now included in the 2020 version of the GEISA database (https://geisa.aeris-data.fr/), is of potential interest for the IASI-NG (Infrared Atmospheric Sounding Interferometer – New Generation) instrument which will be launched on board the METOP-SG satellite in 2021.
DOI: 10.6084/m9.figshare.19398171
title: Influence of π-electron conjugation outside the aromatic ring on the methyl internal rotation of 4-methyl-5-vinylthiazole

description: The microwave spectrum of 4-methyl-5-vinylthiazole was measured using a pulsed molecular jet Fourier transform microwave spectrometer operating in the frequency range from 2.0 to 26.5 GHz. Only the <i>anti</i>-conformer was observed. Due to internal rotation of the methyl group, doublets containing an A and an E torsional species were found for all rotational transitions. Hyperfine structures arising from the <sup>14</sup>N nuclear quadrupole coupling were resolved. The complex spectral patterns were analysed and fitted using the <i>XIAM</i> and <i>BELGI-C<sub>s</sub>-hyperfine</i> codes, yielding a barrier to methyl internal rotation of 107.0901(7) cm<sup>−1</sup> and the quadrupole coupling constants χaa = −3.545(13), χbb− χcc = −1.563(24) and |χab| = 1.76(11) MHz. The experimental results were supported by data from quantum chemistry. Some calculations using the MP2 method yielded non-planar structures, where the vinyl group is tilted out of the thiazole ring plane. The inertial defect and the χcc constant were compared with those obtained for other aromatic molecules to support the planarity of 4-methyl-5-vinylthiazole. A comparison of the methyl torsional barrier with other thiazole derivatives suggests that electrostatic effects caused by the π-conjugated system of thiazole extended by the vinyl group are the reason of the low barrier of the methyl group.
DOI: 10.6084/m9.figshare.19398171.v1
title: Influence of π-electron conjugation outside the aromatic ring on the methyl internal rotation of 4-methyl-5-vinylthiazole

description: The microwave spectrum of 4-methyl-5-vinylthiazole was measured using a pulsed molecular jet Fourier transform microwave spectrometer operating in the frequency range from 2.0 to 26.5 GHz. Only the <i>anti</i>-conformer was observed. Due to internal rotation of the methyl group, doublets containing an A and an E torsional species were found for all rotational transitions. Hyperfine structures arising from the <sup>14</sup>N nuclear quadrupole coupling were resolved. The complex spectral patterns were analysed and fitted using the <i>XIAM</i> and <i>BELGI-C<sub>s</sub>-hyperfine</i> codes, yielding a barrier to methyl internal rotation of 107.0901(7) cm<sup>−1</sup> and the quadrupole coupling constants χaa = −3.545(13), χbb− χcc = −1.563(24) and |χab| = 1.76(11) MHz. The experimental results were supported by data from quantum chemistry. Some calculations using the MP2 method yielded non-planar structures, where the vinyl group is tilted out of the thiazole ring plane. The inertial defect and the χcc constant were compared with those obtained for other aromatic molecules to support the planarity of 4-methyl-5-vinylthiazole. A comparison of the methyl torsional barrier with other thiazole derivatives suggests that electrostatic effects caused by the π-conjugated system of thiazole extended by the vinyl group are the reason of the low barrier of the methyl group.
DOI: 10.6084/m9.figshare.19789473
title: Global modelling of the observed line positions: Dunham coefficients for the ground state of <sup>16</sup>OH molecule

description: A global treatment of the available experimental data on infrared and microwave transitions of 33 vibration-rotation bands for the ground state and the data on the electronic system B<sup>2</sup>Σ<sup>+</sup>-X<sup>2</sup>Π of <sup>16</sup>OH molecule was carried out. In this analysis, a global model with vibrational dependences of the parameters of the effective Hamiltonian for the diatomic molecule in the <sup>2</sup>Π electronic state was used. As a result of the fit, a set of the ‘Dunham-type’ coefficients was obtained. They reproduce the experimental dataset of the rovibrational and pure rotational transitions as well as the data on the electronic system B<sup>2</sup>Σ<sup>+</sup> - X<sup>2</sup>Π, within estimated experimental uncertainties. The determined ‘Dunham-type’ coefficients were compared with those known previously.
DOI: 10.6084/m9.figshare.19375346
title: Cavity ring down spectroscopy of water vapour near 750 nm: a test of the HITRAN2020 and W2020 line lists

description: Cavity ring down spectroscopy (CRDS) is used to measure with unprecedented sensitivity and accuracy the weak water vapour spectrum in the 13,171–13,417 cm<sup>−1</sup> region. A total of more than 1400 water lines are rovibrationally assigned to four isotopologues in natural isotopic abundance (H<sub>2</sub><sup>16</sup>O, H<sub>2</sub><sup>18</sup>O, H<sub>2</sub><sup>17</sup>O and HD<sup>16</sup>O), leading to the determination of 151 new levels and correction of 160 levels. The review of previous experimental works in the region is discussed. The comparison to the recent HITRAN2020 spectroscopic databases and to the W2020 line lists [Furtenbacher <i>et al</i>. J. Phys. Chem. Ref. Data 49 (2020) 043103; doi:10.1063/5.0030680] shows important discrepancies both for line positions and line intensities. A significant fraction of the W2020 line positions is inaccurate and shows deviations compared to measurements largely exceeding their claimed error bars. Line intensities are poorly predicted by available ab initio calculations in the considered region. A recommended line list mostly based on the present CRDS measurements is proposed.
DOI: 10.6084/m9.figshare.19375346.v1
title: Cavity ring down spectroscopy of water vapour near 750 nm: a test of the HITRAN2020 and W2020 line lists

description: Cavity ring down spectroscopy (CRDS) is used to measure with unprecedented sensitivity and accuracy the weak water vapour spectrum in the 13,171–13,417 cm<sup>−1</sup> region. A total of more than 1400 water lines are rovibrationally assigned to four isotopologues in natural isotopic abundance (H<sub>2</sub><sup>16</sup>O, H<sub>2</sub><sup>18</sup>O, H<sub>2</sub><sup>17</sup>O and HD<sup>16</sup>O), leading to the determination of 151 new levels and correction of 160 levels. The review of previous experimental works in the region is discussed. The comparison to the recent HITRAN2020 spectroscopic databases and to the W2020 line lists [Furtenbacher <i>et al</i>. J. Phys. Chem. Ref. Data 49 (2020) 043103; doi:10.1063/5.0030680] shows important discrepancies both for line positions and line intensities. A significant fraction of the W2020 line positions is inaccurate and shows deviations compared to measurements largely exceeding their claimed error bars. Line intensities are poorly predicted by available ab initio calculations in the considered region. A recommended line list mostly based on the present CRDS measurements is proposed.
DOI: 10.6084/m9.figshare.19789473.v1
title: Global modelling of the observed line positions: Dunham coefficients for the ground state of <sup>16</sup>OH molecule

description: A global treatment of the available experimental data on infrared and microwave transitions of 33 vibration-rotation bands for the ground state and the data on the electronic system B<sup>2</sup>Σ<sup>+</sup>-X<sup>2</sup>Π of <sup>16</sup>OH molecule was carried out. In this analysis, a global model with vibrational dependences of the parameters of the effective Hamiltonian for the diatomic molecule in the <sup>2</sup>Π electronic state was used. As a result of the fit, a set of the ‘Dunham-type’ coefficients was obtained. They reproduce the experimental dataset of the rovibrational and pure rotational transitions as well as the data on the electronic system B<sup>2</sup>Σ<sup>+</sup> - X<sup>2</sup>Π, within estimated experimental uncertainties. The determined ‘Dunham-type’ coefficients were compared with those known previously.
DOI: 10.6084/m9.figshare.16802878.v1
title: First analysis of the ν<sub>2</sub>+ν<sub>7</sub> and ν<sub>2</sub>+ν<sub>9</sub> and ν<sub>2</sub>+ν<sub>6</sub> combination bands of HNO<sub>3</sub>: evidence of perturbations due to large amplitude OH torsion in the 2<sup>1</sup>9<sup>1</sup> excited state

description: This paper is the first of two back-to-back works, whose goal is to update the existing line positions and intensities spectroscopic parameters for the 5.8 µm region of nitric acid in the HITRAN or GEISA spectroscopic databases. This first study is devoted to the generation of first linelists for the ν<sub>2</sub>+ν<sub>9</sub>-ν<sub>9</sub>, ν<sub>2</sub>+ν<sub>7</sub>-ν<sub>7</sub> and ν<sub>2</sub>+ν<sub>6</sub>-ν<sub>6</sub> hot bands in the 5.8 µm region, whereas the second study will concern the positions and intensities for the ν<sub>2</sub> band centred at 1709.567 cm<sup>−1</sup>. High-resolution Fourier transform spectra were recorded in the 5.8 µm and in the 4.2–4.6 µm spectral ranges. The identification of the ν<sub>2</sub>+ν<sub>9</sub>, ν<sub>2</sub>+ν<sub>7</sub> and ν<sub>2</sub>+ν<sub>6</sub> bands of HNO<sub>3</sub> at 2165.0036, 2285.9657 and 2351.216 cm<sup>−1</sup>, respectively, was performed, and several assignments were confirmed by searching for ν<sub>2</sub>+ν<sub>9</sub>-ν<sub>9</sub> and ν<sub>2</sub>+ν<sub>7</sub>-ν<sub>7</sub> transitions within those of ν<sub>2</sub> at 5.8 µm. Both ν<sub>2</sub>+ν<sub>6</sub> and ν<sub>2</sub>+ν<sub>9</sub> bands are highly perturbed. Surprisingly, both ν<sub>2</sub>+ν<sub>9</sub> and ν<sub>2</sub>+ν<sub>9</sub>-ν<sub>9</sub> bands exhibit large amplitude torsional splittings of ∼0.043 cm<sup>−1</sup>. This is presumed to be due to the existence of an anharmonic resonance that couples together the 2<sup>1</sup>9<sup>1</sup> energy levels with those of a dark state involving high excitation in the ν<sub>9</sub> large amplitude OH torsional mode.
DOI: 10.6084/m9.figshare.14994775.v1
title: The ν4 bands at 11 µm: linelists for the Trans- and Cis- conformer forms of nitrous acid (HONO) in the 2019 version of the GEISA database*

description: Using parameters of line positions and line intensities existing in the literature for the Trans- and Cis- conformer forms of nitrous acid (HONO), we generated, for the first time, a linelist of positions, intensities, and line shape parameters for the ν<sub>4</sub> bands of nitrous acid located at 790.117 and 851.943 cm<sup>−1</sup> for the Trans- and Cis- conformers, respectively. A validation of this linelist was performed using spectra recorded by the IASI (Interféromètre Atmosphérique de Sondage Infrarouge) satellite instrument in February 2009 during the (rather) exceptional conditions of the large Australian bush fires. This list, which is now included in the 2020 version of the GEISA database (https://geisa.aeris-data.fr/), is of potential interest for the IASI-NG (Infrared Atmospheric Sounding Interferometer – New Generation) instrument which will be launched on board the METOP-SG satellite in 2021.
DOI: 10.6073/pasta/440002da3f7e154fb30c682136a950cd
title: Aboveground biomass carbon and nitrogen: Old-Field Chronosequence: Plant Productivity

description: The goal of this research is to study the change in plant growth and species distribution during succession. Annual plant growth above ground is annually sampled in more than 20 fields from 4 permanently marked 3m x 4m plots in each field. These fields were previously cultivated, but then abandoned from agriculture at various times in the past. The fields were left undisturbed for plants to develop from seeds within the soil or brought into the fields by wind or animals. The fields included in this study are 4, 5, 10, 24, 26, 28, 35, 39, 41, 45, 53, 70, 72, 77 and the Lawrence strip that was abandoned in 1988. This experiment was started in 1987 by lead investigators David Tilman and Johannes Knops. In 2001 new sampling was started in positions similar to the E054 plots in these E014 fields: 21, 27, 32, 40, 44, 47, 76. Past work at CDR and elsewhere has demonstrated an overriding influence of fire frequency in maintaining prairie openings and oak savanna at the prairie-forest border. Fire regimes harm some types of species while favoring others and drive light and nutrient dynamics, which in turn drive community functional attributes and diversity levels. Ultimately, fire frequency interacts with climate, N deposition, land use, and biotic invasion to determine the outcomes of tree-grass interactions and the dynamics of vegetation at ecotones such as the prairie-forest border in Minnesota. In 2006 each field was divided in half, and one half randomly chosen for periodic prescribed burning (a fire every other year). We anticipate that the burned half will continue succession to prairie grassland while the unburned half will become white pine stands if seed sources are nearby, or will otherwise undergo extremely slow succession to oaks.
DOI: 10.6084/m9.figshare.21518611
title: Additional file 1 of Severe abacavir hypersensitivity reaction in a patient with human immunodeficiency virus infection: a case report

description: Additional file 1. Lab data.
DOI: 10.6084/m9.figshare.21518611.v1
title: Additional file 1 of Severe abacavir hypersensitivity reaction in a patient with human immunodeficiency virus infection: a case report

description: Additional file 1. Lab data.
DOI: 10.6084/m9.figshare.21518626
title: Additional file 2 of RNA-Sequencing of Heterorhabditis nematodes to identify factors involved in symbiosis with Photorhabdus bacteria

description: Additional file 2: Supplementary information 2A. A list of all the H. bacteriophora transcripts identified in the experiment. Supplementary information 2B. A list of the differentially expressed transcripts in symbiotic H. bacteriophora nematodes as compared to axenic H. bacteriophora nematodes. Supplementary information 2C. The transcripts unique to symbiotic H. bacteriophora nematodes. Supplementary information 2D. The transcripts unique to axenic H. bacteriophora nematodes.
DOI: 10.6084/m9.figshare.21518629
title: Additional file 3 of RNA-Sequencing of Heterorhabditis nematodes to identify factors involved in symbiosis with Photorhabdus bacteria

description: Additional file 3: Supplementary information S3A. KAAS and KEGG based pathway enrichment analysis for all the transcripts in H. bacteriophora. Supplementary information S3 B. KAAS and KEGG based pathway enrichment analysis for the differentially expressed transcripts in symbiotic H. bacteriophora nematodes as compared to axenic nematodes. Supplementary information S3 C. KAAS and KEGG based pathway enrichment analysis for the transcripts unique to symbiotic H. bacteriophora nematodes.