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Organic/inorganic chemistry, analytical chemistry, electrochemistry, molecular properties, chemical reactions
2,033 datasets
Paperswithcode hosts a review paper on nuclear Density Functional Theory (DFT). The paper discusses the theory's broad applicability to nuclear structure, its relationship with electronic DFT and ab initio methods, and includes a survey of applications. The author and organization are unknown, and the license is closed.
Pre-2000 records from the British Geological Survey's analytical chemistry laboratories contain archived card indexes, files, and raw analytical data. The collection includes samples analyzed for internal BGS customers from locations worldwide, with data quality and format varying by historical analytical technique and recording system.
PubChem provides a large repository of chemical information. This dataset likely contains structural and property data for withanolide compounds, a class of bioactive molecules found in plants. The data was sourced from the PubChem database and published on Kaggle.
A technical paper by W. Plieth of TU Dresden summarizing available in situ spectroelectrochemical methods. The work covers basic principles, typical applications, limitations, and includes an introductory section on basic equations and IUPAC recommendations for quantities and symbols.
Cowplot is an R package providing themes, alignment functions, and annotation tools for creating publication-quality figures with 'ggplot2'. It was originally developed for internal use in the Wilke lab and has been used extensively in the book Fundamentals of Data Visualization. The package's features are designed to streamline the creation of complex compound figures and annotated plots.
Delivering raw NMR and high-resolution LCMS data for chemical compounds 1 and 2, alongside purity calculation spreadsheets for Isoquercitrin (IQC). Produced by Daniela Rebollar Ramos at gfp@uic and updated in March 2026, it includes specific qrel-HNMR data and aliquot-based approach calculations.
Comprising NMR and high-resolution mass spectra data for natural products derived from the plant Litsea glutinosa, collected in Vietnam. The data was generated for a high-throughput screening method to identify inhibitors of AR-V7 for castration-resistant prostate cancer research. The author is Tanja Grkovic, and the dataset was last updated in March 2026.
PDFText likely contains text extracted from PDF files. The dataset is hosted on Kaggle, but its specific source, size, and creation details are unknown. Metadata is minimal; actual content requires verification after download.
MALDIquantForeign provides functions for reading and writing mass spectrometry data across 11 different file formats. The package, authored by Sebastian Gibb, facilitates data exchange for the MALDIquant analysis framework. It supports common formats like CSV and mzML as well as proprietary formats from Bruker and Ciphergen.
Raw NMR files characterize chemical probes developed as agonists for the mitochondrial Caseinolytic Protease (ClpP). The data supports the evaluation of these probes in in vitro breast cancer models. Metadata is minimal; actual content requires verification after download.
An ONNX model file named 'perch_v2_no_dft.onnx' is hosted on Kaggle. The dataset's specific content, such as the number of molecular structures or features, is not detailed in the available metadata. Its title suggests a connection to computational chemistry, likely involving molecular property prediction without density functional theory (DFT) calculations.
CATALYST-Gene is a dataset likely related to cancer genomics and gene expression analysis. It is hosted on Kaggle and its title suggests a focus on applying BiLSTM with attention mechanisms to biological data. The specific data content, size, and origin require verification after download.
EGFR_datasetCHembl is a dataset concerning the Epidermal Growth Factor Receptor, a protein target in cancer research. The dataset is hosted on Kaggle, but its specific contents, size, and origin are not detailed in the available metadata. Users must download the dataset to verify its exact structure and scope.
Experimental data details the preparation and application of a cucurbit[6]uril and copper oxide photocatalytic membrane for CO2 capture and utilization. The work was conducted by the Tang and Lan research groups at University College London's Department of Chemical Engineering from June to November 2020, funded by the UKCCSRC 2020 Flexible Funding Call.
Two distinct data categories support research on converting steel mill gases to methanol. Experimental data includes monitored gas phase species evolution from a single-channel micro reactor. Process simulation data contains annotated flowsheets, model summaries, stream results, and cost analysis calculations.
Larry Reitzer authored this dataset on amino acid catabolism, published on paperswithcode. The dataset likely contains tabular data related to biochemical pathways and metabolic processes. Specific details on size, columns, and sample data are unavailable.
David P. Clark's dataset explores the use of two-carbon compounds and fatty acids as foundational carbon sources. The data likely contains tabular information relevant to materials science and environmental chemistry. Its specific content and scale require verification after download.
The Compound PsyCap Scale-12 is a psychological assessment instrument authored by Timo Lorenz and hosted on Papers with Code. Its specific content, such as survey items and response scales, must be verified after download. The dataset's license is listed as closed, which may restrict certain uses.
A dataset titled 'NNMRC-2026 WHL Mamba-SSM-2.3.1+cu12-torch-2.10' was published on Kaggle. The title suggests it is related to the Mamba structured state-space model (SSM) and the PyTorch 2.10 framework with CUDA 12 support. Specific details on contents, size, and authorship are not provided in the available metadata.
This review provides an overview of green and emerging microextraction approaches for determining hormones in biological samples. It critically discusses key techniques like solid-phase microextraction (SPME) and dispersive liquid–liquid microextraction (DLLME), followed by HPLC-DAD or HPLC-MS analysis. The work examines applications across various bioanalytical matrices including urine, plasma, serum, saliva, and tissues.