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7 results for “collision cross section”
S50 | CCSCOMPEND | The Unified Collision Cross Section (CCS) Compendium
<p>This is the collection associated with list S50 CCSCOMPEND on the NORMAN Suspect List Exchange.</p> <p><a href="https://www.norman-network.com/nds/SLE/">https://www.norman-network.com/nds/SLE/</a></p> <p>S50 CCSCOMPEND <strong>The Unified Collision Cross Section (CCS) Compendium</strong></p> <p>>3800 experimental collision cross section values (drift tube MS), provided by Jackie Picache and John McLean, Vanderbilt. Further details available here: <a href="https://lab.vanderbilt.edu/mclean-group/collision-cross-section-database/">https://lab.vanderbilt.edu/mclean-group/collision-cross-section-database/</a></p> <p>v0.1.1: removed char errors in InChIKey file. v0.1.2 (17 July 2022): added SMILES and separate substance deposition file, updated InChIKeys. SMILES were added via InChIKey in the CCS records (PubChem ID Exchange) then filling in gaps using PubChem Search to find the preferred tautomer; the substance deposition created from unique CIDs (via webchem), then the InChIKey file was created from this. v0.1.3 (19 July 2022): mapped to parents; substance deposition, SMILES, CIDs and annotations now based on parent form (not original salt form).</p>
S79 | UACCSCEC | Collision Cross Section (CCS) Library from UAntwerp
<p>This is the collection associated with list S79 UACCSCEC Collision Cross Section (CCS) Library from UAntwerp on the NORMAN Suspect List Exchange.</p> <p><a href="https://www.norman-network.com/nds/SLE/">https://www.norman-network.com/nds/SLE/</a></p> <p>A library containing the collision cross section (CCS) values of 311 adducts of 148 contaminants of emerging concern (CECs) and their metabolites measured with drift tube ion mobility high resolution mass spectrometry (in positive and negative ionization modes with N2 as drift gas) as described in Belova <em>et al.</em> (2021) DOI: <a href="https://pubs.acs.org/doi/10.1021/acs.analchem.1c00142">10.1021/acs.analchem.1c00142</a>.</p> <p>Changes: 27/04/2021 added new CIDs from deposition. 10/5/2021: added transformations table. 30/8/2022: corrected [M+H]+ for BDCIPP (CID <a href="https://pubchem.ncbi.nlm.nih.gov/compound/188119#section=Collision-Cross-Section">188119</a>) to 157.35 A^2 (from 178.72) upon request of the authors (see Belova <em>et al</em>. (2022) DOI: <a href="https://doi.org/10.1016/j.aca.2022.340361">10.1016/j.aca.2022.340361</a>).</p>
O(3P)+CO2 scattering cross sections at superthermal collision energies for planetary aeronomy: Raw data release
<p>Raw data and codes used in M. Gacesa, R. J. Lillis, and K. J. Zahnle, "O(3P)+CO2 scattering cross sections at superthermal collision energies for planetary aeronomy", MNRAS 491, 5650-5659 (2020).</p> <ul> <li>v1.1 includes <strong>differential cross section</strong> data for inelastic scattering: O(3P)+CO2(v=0,j=ji) -> O(3P)+CO2(v=0,jf) and energy transfer to the internal degrees of freedom calculated as in Gacesa & Kharchenko, Geophys. Res. Lett. 39, L10203 (2012).</li> </ul> <p>These files are distributed under GNU General Public License v3.0 and include NO liability or warranty of any kind. No support is provided by the authors. We cannot promise to answer any questions related to this dataset nor to prepare different products for you.</p> <p>Please cite this work as: Marko Gacesa, Lillis, Robert J., & Zahnle, Kevin J. (2019). O(3P)+CO_2 scattering cross sections at superthermal collision energies for planetary aeronomy: Raw data pre-release (Version v0.9-beta) [Data set]. Zenodo. <a href="http://doi.org/10.5281/zenodo.3256699">http://doi.org/10.5281/zenodo.3256699</a></p>
S116 | REFCCS | Collision Cross Section (CCS) Values from Literature
<p>This is the collection associated with list S116 REFCCS Collision Cross Section Values from Literature on the NORMAN Suspect List Exchange.</p> <p><a href="https://www.norman-network.com/nds/SLE/">https://www.norman-network.com/nds/SLE/</a></p> <p>This dataset is an entry point for users to contribute collision cross section values from the literature for addition to the NORMAN SLE, SusDat and the PubChem Collision Cross Section annotations.</p>
S61 | UJICCSLIB | Collision Cross Section (CCS) Library from UJI
<p>This is the collection associated with list S61 UJICCSLIB on the NORMAN Suspect List Exchange.</p> <p><a href="https://www.norman-network.com/nds/SLE/">https://www.norman-network.com/nds/SLE/</a></p> <p>A list of 970 collision cross section values from 556 compounds (both positive and negative ionization modes, and N2 as a drift gas using TWIMS-QTOF instrument) provided by Alberto Celma et al. (submitted)</p> <p>Update 10 April 2020: added charge information in an extra column to the xlsx and csv files, for PubChem integration. InChIKey and DTXSID files did not change. 30 Jul 2020: fixed adduct/charge mismatches in CSV.</p>
Integral and Differential Cross sections for 16O(3P)-N2, 17O(3P)-N2 and 18O(3P)-N2 collisions
<p>Raw data and codes used in Sanchit Kumar et. al. "Quantum scattering cross-sections for O(3P) + N2 collisions for planetary aeronomy" Monthly Notices of the Royal Astronomical Society 526, 5675–5681 (2023). https://doi.org/10.1093/mnras/stad3149</p><p>Please cite the original work as: </p><p>Kumar, Sanchit, et al. "Quantum scattering cross-sections for O (3 P)+ N2 collisions for planetary aeronomy." Monthly Notices of the Royal Astronomical Society 526.4 (2023): 5675-5681. <a href="https://doi.org/10.1093/mnras/stad3149">https://doi.org/10.1093/mnras/stad3149</a></p>
Data for Evaluating the generalizability of graph neural networks for predicting collision cross section
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