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Organic/inorganic chemistry, analytical chemistry, electrochemistry, molecular properties, chemical reactions
2,032 datasets
IUPAC recommendations for mass spectrometry terminology, with development dating back to 1974. The document represents a comprehensive revision reflecting the current consensus of the mass spectrometry community, incorporating updates from 1978, 1991, 1993, and 1994. It was authored by Kermit K. Murray of Schlumberger (Ireland) and sourced from paperswithcode.
Source data for the figures in the main text of a study on XL-MSDigger, a deep learning-based solution for cross-linking mass spectrometry. The dataset is provided in an Excel (XLSX) format and totals 1,720,474 bytes in size. It is openly licensed under CC-BY-4.0 and was last updated on March 19, 2026.
60 cell lines from the NCI-60 panel, established by the National Cancer Institute's Developmental Therapeutics Program, are used to screen chemical compound toxicity. The dataset appears to be a pharmacogenomic study investigating patterns of drug activity, specifically for the drug Thioguanine, across cancers of colorectal, renal, ovarian, breast, prostate, lung, central nervous system, leukemia, and melanoma origin. It is authored by Gergely Szakacs and licensed by Elsevier.
A database of experimentally measured Yield Sooting Indices (YSI) for pure compounds and fuel mixtures, characterizing their intrinsic propensity to produce soot in combustion. Volume 2 combines measurements from Volume 1 onto a unified scale and adds new compounds. The dataset was compiled by Charles S. McEnally of Yale University, with new versions expected periodically.
Computational data from a Density Functional Theory (DFT) and Time-Dependent DFT (TD-DFT) study investigating the photoreduction mechanism of carbon dioxide to carbon monoxide. The research, authored by Josep M. Poblet, models the catalytic cycle of a Rhenium(I)-Polyoxometalate hybrid compound. The mechanism includes steps for photoexcitation, charge transfer, substrate binding, protonation, and product release.
779 manually-curated chemicals were used to predict bioconcentration mechanisms, such as storage in lipid tissues or metabolism. The dataset includes Dragon descriptors, CAS numbers, SMILES strings, experimental BCF, and KOW values. It was developed by Grisoni et al. in 2016 for QSAR classification tree modeling.
Rashpaljeet Kaur's paper analyzes the financial efficiency of the Punjab State Warehousing Corporation from 2000-01 to 2012-13. The study uses secondary data to calculate mean, compound growth rates, and productivity ratios for warehouse and employee performance. It reveals that income per warehouse and employee exceeded expenses in the early 2000s, but fell below expenses after 2005-06, indicating a shift to inefficiency.
SCIOPs collected infrared spectrometer measurements of stratospheric nitric acid (HNO3) and hydrochloric acid (HCl) at Arrival Heights. Data includes column amounts derived from Fourier transformed spectra recorded during early spring periods. The dataset was last updated in October 1996.
AOAC International, ISO, and IUPAC cooperated to produce and subsequently revise an international protocol for proficiency testing in analytical chemistry laboratories. The protocol was authored by Michael Thompson of Birkbeck, University of London, and is hosted on the paperswithcode platform. The revision incorporates developments and experience gained since its initial publication.
779 manually-curated chemicals with experimental bioconcentration factor (BCF) and mechanistic class labels. The data includes 9 Dragon molecular descriptors, CAS numbers, and SMILES strings, and was used to develop QSAR classification trees. The dataset was created by Grisoni et al. and published in 2016.
SCFbench provides data for accelerating Density Functional Theory (DFT) calculations using E(3)-equivariant neural networks, developed by the ByteDance Seed team in 2025. The dataset facilitates the prediction of electronic structure expansion coefficients to bypass or speed up traditional self-consistent field iterations. It is specifically designed to support the development of universally transferable acceleration methods in quantum chemistry.
Fluorescent aromatic compounds (FACs) in fish liver and bile indicate exposure to toxins like polycyclic aromatic hydrocarbons (PAHs). The data was collected by the National Status and Trends Benthic Surveillance Project from 1984 to 1991. It is provided by NOAA's National Centers for Coastal Ocean Science.
Rick Wilke, Ken Erikson, Bob Moore, Phil Morneau, and Wayne Groszko collected oceanic carbon dioxide and halocarbon compound measurements during the A20 research cruise for the World Ocean Circulation Experiment. The cruise occurred from July 17 to August 10, 1997. Data coverage spans latitudes from 43.6N to 6.6N and longitudes from 50.4W to 56.4W in the Atlantic Ocean.
Measurements of atmospheric and oceanic nitrous oxide and halocarbon compounds were collected during the Challenger 6A research cruise in the North Atlantic Ocean. The dataset was produced by researchers P. Balls, Peter Liss, A.J. Lovelock, and J.E. Lovelock. Data collection occurred from April 4 to April 12, 1977.
The Nomenclature for Sampling in Analytical Chemistry (Recommendations 1990) is a document authored by William Horwitz of the Center for Food Safety and Applied Nutrition. It addresses the confusing and ambiguous use of the term 'sample' in analytical chemistry, noting its application in at least 17 distinct ways in scientific literature. The document proposes a remedy based on International Organization for Standardization (ISO) vocabulary to clarify terminology within the sampling and analytical scheme.
Onyango, Kennedy Trevor Odhiambo provides data from a project identifying novel phytochemical analogues for neurogenesis induction in ischemic stroke. The dataset includes information on ginsenoside Rb1 and gastrodin analogues. Row and column counts are unknown.
An openml dataset containing drugs and their potency. Features are FCFP 1024-bit molecular fingerprints generated from SMILES strings using the Pipeline Pilot program. The dataset is in the public domain under a us-pd license.
Compound-specific carbon isotopic values of alkanes extracted from paleosols. Values represent the mean of duplicate measurements. The dataset was contributed by the organization SCIOPS.
Mass spectrometry data measures concentrations of five plant growth hormones—adenosine, zeatin, isopentenyladenosine, indole-3-acetic acid, and abscisic acid—in soil and hydroponic experiments. The dataset includes final plant biomass, pH, and soil biological activity measurements from studies with and without earthworms (Lumbricus terrestris and Eisenia fetida). It was funded by NERC grant NE/M000648/1.
Mass spectrometry data quantifies four fluorotelomer alcohols in the headspace of three aqueous film-forming foam formulations. The dataset includes calibration curves, sample quantification, and supplementary humidity measurements from FTIR. It supports the 2026 publication in the Journal of the American Society for Mass Spectrometry.