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32 results for “"chemical shift"”
Natural products structure database LOTUS supplemented with predicted 13C NMR chemical shifts.
<p>A structure database of natural products in SDF format was created from <a href="https://zenodo.org/record/6582124">the LOTUS database version 9</a> .</p> <p>This database is intended to facilitate the <a href="https://www.mdpi.com/1420-3049/26/3/637">dereplication of natural products</a>.</p> <p>The LOTUS database was described in <a href="https://elifesciences.org/articles/70780">this publication</a> (free download).</p> <p>File 220916_frozen_metadata.csv was downloaded from <a href="https://zenodo.org/record/7085063">the LOTUS database version 9</a> and the SMILES chains of the compounds were collected.</p> <p>The SMILES chains were translated to 2D chemical structures using python scripts relying on the <a href="https://github.com/rdkit/rdkit">RDKit</a> library.</p> <p>Each compound was associated to predicted <sup>13</sup>C NMR chemical shifts by means of an already reported <a href="https://www.mdpi.com/2673-4532/2/3/6">procedure</a> (free download).</p> <p>Each compound was also supplemented with metadata from file 220916_frozen_metadata.csv .</p> <p>Archive file acd_lotusv9.sdf.zip contains acd_lotusv9.sdf with 218,478 compound descriptions inside.</p> <p>Archive file acd_lotusv9.NMRUDB.zip is a compressed version of acd_lotusv9.NMRUDB, itself created by importation of file acd_lotusv9.sdf in an ACD/Labs database file (new with version 0.0.4).</p> <p>The description of the first compound was copied in file firstmolv9.sdf and is provided for a quick inspection of the database content.</p> <p>The title line in firstmolv9.sdf is Q43656_2, meaning that more data about this compound may be found by searching in <a href="https://www.wikidata.org/">Wikidata</a> for Q43656 and that the initial data was given by line 2 in file 220916_frozen_metadata.csv .</p> <p>Files acd_lotusv9.sdf acd_lotusv9.NMRUDB contain biological taxonomy data from file 220916_frozen_metadata.csv that were not exploited in acd_lotusv7. Sub-files dealing with a particular taxon can be easily produced now.</p> <p>Chemical shift calculations for <sup>13</sup>C nuclei using the HOSE code approach are available <a href="https://zenodo.org/record/7047760">here</a> for the compounds in acd_lotusv7.</p> <p> </p>
Fig. 5. Linear correlation between the experimental and calculated 13C NMR chemical shifts for 1A and 1B in (±)-hyperzewalsins A D, four pairs of nor-monocyclic polyprenylated acylphloroglucinols with immunosuppressive activity from hypericum przewalskii maxim
Fig. 5. Linear correlation between the experimental and calculated 13C NMR chemical shifts for 1A and 1B.
Data from: Use of an exotic host plant shifts immunity, chemical defense, and viral burden in wild populations of a specialist insect herbivore
Open the record for dataset details and reuse information.
Data from: Cuticular hydrocarbon divergence in the jewel wasp Nasonia: evolutionary shifts in chemical communication channels?
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Chemical shift-based methods in NMR structure determination
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Towards a Unified Benchmark and Framework for Deep Learning-Based Prediction of Nuclear Magnetic Resonance Chemical Shifts
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Nucleus Independent Chemical Shift Example Data
<p>Dataset and scripts to run NICS calculations on example data.</p>
Evaluation of the parenchymal distribution of renal steatosis using chemical shift-magnetic resonance imaging in chronic kidney disease
<p><strong>Supplementary Table.</strong> The results of normality and variance homogeneity assumptions<strong>.</strong></p>
SHIFT: Laboratory Foliar Chemical Analysis Results for Field Samples, CA, 2022
This dataset holds laboratory foliar chemical analyses results for field samples collected during the 2022 NASA Surface Biology Geology (SBG) High Frequency Time series (SHIFT) campaign in Santa Barbara County, California, USA. Leaf samples were collected from plots within the Dangermond Preserve, Sedgwick Reserve, and Carpinteria Salt Marsh Reserve during the period of 2022-02-23 to 2022-09-27 and dried for later analysis. This project collected field data contemporaneously with weekly flights of the NASA's Airborne Visible-Infrared Imaging Spectrometer-Next Generation (AVIRIS-NG) facility instrument over the study areas. Sixteen chemical traits from two different lab analyses are provided. (a) Elemental analysis: foliar nitrogen (%), phosphorus (%), magnesium (%), potassium (%), calcium (%), sulfur (%), boron (ppm), iron (ppm), manganese (ppm), copper (ppm), zinc (ppm), aluminum (ppm), and sodium (ppm). (b) AnkomFiber analysis: foliar hemicellulose and bound protein (%), cellulose (%), and lignin (%). Related data packages contain additional plot-level characterization, biogeochemical, reflectance, and foliar data. These data are provided in comma separated values (CSV) format.
Supporting dataset for "27Al NMR chemical shifts in zeolite MFI via machine learning acceleration of structure sampling and shift prediction"
<p>This dataset includes includes training databases of CHA, MOR and MFI zeolites, trained kernel ridge regression (KRR) models, and the initial structures utilized in the study. A more detailed description of the dataset can be found in the README file.</p> <p>Note, all MD simulations were performed using SiAlOH1 ML potential from the work of Erlebach et al. (Erlebach et al., Nat Commun 15, 4215 (2024)), available at: https://doi.org/10.5281/zenodo.10361794.</p>
Lipid-poor Adrenal Masses: Evaluation With Chemical Shift MRI
ClinicalTrials.gov study NCT00721929. IPD Sharing: Not stated. Countries: 1. Publications: 0.
Chemical Shift Encoding-based Water-fat Magnetic Resonance Imaging in Spinal Tumors
ClinicalTrials.gov study NCT05631002. IPD Sharing: UNDECIDED. Countries: 1. Publications: 0.
ScienceDex guides
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These curated guides explain access requirements, typical timelines, costs, and reuse considerations for widely used research datasets.
Allen Brain Atlas
Allen Brain Atlas is an Allen Institute collection of brain map atlases, datasets, APIs, and analysis tools covering mouse, human, and non-human primate brain resources.
Annotated Behaviour and Observability Dataset (ABODe)
ABODe is a University of Edinburgh DataShare dataset for behavior classification in group-housed mice using home-cage video, identities, bounding boxes, ground-plate positions, and annotator labels.
DANDI Archive for NWB datasets
DANDI is a BRAIN Initiative archive for publishing and sharing neurophysiology data, including electrophysiology, optophysiology, and behavioral data packaged as NWB and related standards.
International Brain Laboratory public data
The International Brain Laboratory public data releases expose standardized mouse decision-making experiments, including Neuropixels recordings, widefield calcium imaging, behavior, and session metadata accessed through the ONE API.
OpenNeuro
OpenNeuro is a free, open platform for sharing neuroimaging datasets, with public search, dataset pages, and download paths for web, S3, DataLad, and the OpenNeuro CLI.