Chemistry and Chemical Engineering: Spectroscopy
Covers key library resources for chemists and chemical engineers who want to search bibliographic terms, chemical structures, chemical reactions, and physical properties or numeric data. Also includes software and collaborative tools as well as methods t
Spectroscopy resources
Software
- MnovaMnova is a multivendor software suite designed for combined NMR, LC/GC/MS and Electronic & Vibrational Spectroscopic techniques. The new version Mnova 14 is a major release incorporating many new features in most plugins. Stanford has a campus-wide site license for Mnova along with these plugins: ElViS, NMR, NMRP, MS, qNMR, RM, and Verify plugins.
Popular spectral databases / resources with spectral data
- Spectral database for organic compounds SDBSAn integrated spectral database system for organic compounds, which includes six different types of spectra under a directory of the compounds.
- SpectraBase"SpectraBase is a free online spectral repository from Bio-Rad Laboratories, Inc. - a leader in spectral databases. Users can search hundreds of thousands of spectra, including organic compounds, inorganic compounds, polymers, and more! SpectraBase includes spectra in these techniques: Nuclear Magnetic Resonance (NMR) - CNMR, HNMR, XNMR, Infrared (IR), Raman, UV-Visible (UV-Vis), Mass Spectrometry (MS). Use SpectraBase to search for a spectrum by name, InChi code, or CAS registry number"--About page
- CHEMnetBASE chemical databases onlinePart of the CHEMnetBASE collection, the Properties of Organic Compounds is a database that contains over 29,000 of the most commonly sought organic compounds, featuring physical data, spectral data, and structures. With a high quality display and powerful search capabilities, it acts as an easy-to-use tool for identifying unknown compounds or for locating additional data and references for a known compound. Search by spectral peak, molecular formula/elements, properties, and substructure.
- NIST chemistry webbookProvides thermochemical, thermophysical, and ion energetics data compiled by NIST under the Standard Reference Data Program.
Major databases that contain spectra information
- SciFinderSciFinder is the most comprehensive database for coverage of chemistry & chemical engineering. It has the world's largest collection of organic and inorganic substance information. The web version of SciFinder provides integrated access to CAPlus, CAS Registry, CASREACT, CHEMLIST, and CHEMCATS which are produced by Chemical Abstracts Service, and to MEDLINE which is produced by the U.S. National Library of Medicine. Sources covered in SciFinder include 10,000 journals, patents from 61 patent authorities, book chapters, conference proceedings, dissertations, evaluated reference works, technical reports, as well as book reviews and biographical information.
- ReaxysReaxys Xcelerate is a fully integrated electronic chemistry database that contains organic, inorganic and organometallic substance, property, and reaction data for small molecules housed previously in the Beilstein, Gmelin, and Chemistry Patent databases, as well as Reaxys medicinal chemistry. Includes coverage from 1771-present for 400 journals. Coverage also includes English language-only patents from the major chemistry patent classes of the U.S., European, and World Patent Offices. Reaxys Xcelerate is a premium version of Reaxys that allows faster analysis of results using visualization tools, automates synthesis planning, and uses flexible reporting outputs for sharing their results and annotations with colleagues.
Specialized spectra databases
- NIST atomic spectra databaseThe Atomic Spectra Database (ASD) contains data for radiative transitions and energy levels in atoms and atomic ions. Data are included for observed transitions of 99 elements and energy levels of 52 elements. ASD contains data on about 900 spectra from about 1 Å (Ångströms) to 200 micrometers, with about 70,000 energy levels and 91,000 lines, 40,000 of which have transition probabilities listed. The most current NIST-evaluated data associated with each transition are integrated under a single listing.
- Spectra data base : (UV/Vis+ photochemistry data base)"UV/Vis+ Photochemistry Database (www.photochemistry.org) is a large and comprehensive collection of EUV-VUV-UV–Vis-NIR spectral data and other photochemical information assembled from published peer-reviewed papers. The database contains photochemical data including absorption, fluorescence, photoelectron, and circular and linear dichroism spectra, as well as quantum yields and photolysis related data that are critically needed in many scientific disciplines." Source: https://doi.org/10.1016/j.jqsrt.2020.107056
Print spectra handbooks
- The Aldrich library of infrared spectra, 3rd edition by Charles J. PouchertPublication Date: 1981Includes more than 12,000 spectra classified by functional group and structural presentation.
- The Aldrich library of FT-IR spectraPublication Date: 1997This three volume set includes over 18,000 spectra categorized by chemical functionality and arranged in order of increasing structural complexity.
- The Aldrich library of ¹³C and ¹H FT NMR spectraPublication Date: 1993This three volume set of 12,000 high-resolution 75MHz 13C and 300MHz 1H FT-NMR spectra is arranged according to functionality.
- The Aldrich library of NMR spectra, 2nd ed.Publication Date: 1983A two volume set of more than 8,500 60MHz 1H NMR spectra.
- Infrared and Raman characteristic group frequencies : tables and charts, 3rd edition by George SocratesPublication Date: 2001This revised text but has been extended to meet the interpretive needs of Raman users as well as those working in the IR region. The result is a uniquely practical, comprehensive and detailed source for spectral interpretation. Combining in one volume, the correlation charts and tables for spectral interpretation for these two complementary techniques, this book will be of great benefit to those using or considering either technique.
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- Last Updated: Dec 20, 2024 3:59 PM
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Subjects: Chemical engineering, Chemistry, Science and engineering
Tags: chemical engineering, chemistry, Science