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mzCloud is an extensively curated database of high-resolution tandem mass spectra that are arranged into spectral trees. MS/MS and multi-stage MSn spectra were acquired at various collision energies, precursor m/z, and isolation widths using Collision-induced dissociation (CID) and Higher-energy collisional dissociation (HCD). Each raw mass spectrum was filtered and recalibrated giving rise to additional filtered and recalibrated spectral trees that are fully searchable. Besides the experimental and processed data, each database record contains the compound name with synonyms, the chemical structure, computationally and manually annotated fragments (peaks), identified adducts and multiply charged ions, molecular formulas, predicted precursor structures, detailed experimental information, peak accuracies, mass resolution, InChi, InChiKey, and other identifiers. mzCloud is a fully searchable library that allows spectra searches, tree searches, structure and substructure searches, monoisotopic mass searches, peak (m/z) searches, precursor searches, and name searches. mzCloud is free and available for public use online.
Pandora is an open data platform devoted to the study of the human story. Data may be deposited from various disciplines and research topics that investigate humans from their early beginnings until present in addition to their environmental context (e.g. archeology, anthropology history, ancient DNA, isotopes, zooarchaeology, archaeobotany, and paleoenvironmental and paleoclimatic studies, etc.). Pandora allows autonomous data communities to self-manage their webspace and community membership. Data communities self-curate their data plus other supporting resources. Datasets may be assigned a new DOI and a schema markup is employed to improve data findability. Pandora also allows for links to datasets stored externally and having previously assigned DOIs. Through this, it becomes possible to establish data networks devoted to specific topics that may combine a mix of datasets stored either within Pandora or externally.
The Benchmark Energy & Geometry Database (BEGDB) collects results of highly accurate QM calculations of molecular structures, energies and properties. These data can serve as benchmarks for testing and parameterization of other computational methods.