Chemistry & Biochemistry: Spectra

Key Databases for Locating Spectra

SciFinder
From the CAS Registry substance records, access experimental H-1 and C-13 NMR, IR, Mass, UV/Vis, and Raman spectra for 1 million compounds, and predicted spectra for millions more. Spectra are provided by 3rd party companies like Wiley and Biorad, while others are indexed from the articles in SciFinder. Many of the spectra can be viewed and downloaded, while others include a reference to the article where that spectrum can be located. You can also search for possible substances based on NMR peaks (values and ranges). First-time users will need to register (VPN required if off-campus).
Reaxys
Literature references to spectra (NMR, IR, Mass, UV, Raman, Fluorescent) among the millions of substances included. From the substance record, check the spectra section to what is available. There are no actual spectra, but you will get references to journal articles where you will find the spectrum and/or spectral data (peaks, shifts, etc). You can also use the Query Building to search for potential compounds based on your spectra data.
CHEMnetBASE
Search across multiple chemical databases to find numerical spectral data (NMR, Mass, IR, UV) including the Properties of Organic Compounds.

Spectral Database for Organic Compounds (SDBS)
Searchable database of spectra for 34,600 organic compounds: IR, H1-NMR, C-13 NMR, Mass, Raman, and ESR.

PubChem
NLM's database of millions of small compounds, with properties and biological activities. From the substance record, browse to the spectral information section to what's available (NMR, Mass, IR, UV, Raman, etc). Spectra pulled from multiple sources, including Hazardous Substances Data Bank, NMRShiftDB, SpectraBase, Massbank of North America, Massbank Europe, Human Metabolome Database, and more.

NMRShiftDB (NMR)
Free database of NMR spectra, structures and properties of organic compounds. Also allows for spectrum prediction and submission of NMR shift datasets for peer review.
NIST Chemistry Webbook
Database of 16K IR and 15K mass spectra (content not updated since 2005).
SpectraBase
Online spectra library from Wiley, with millions of spectra (IR, Mass, NMR, UV-Vis, Raman). Free database of hundreds of thousands of spectra, including NMR, IR (including ATR-IR), Raman, UV-Vis, and Mass.
- Free with registration, but limited to 10 searches every 30 days.

Handbooks and Reference Works

We also have an extensive collection of spectroscopy/spectrometry textbooks.

Handbook of Mineral Spectroscopy: Infrared Spectra
Database of Infrared spectra, showing both full spectra and high-resolution spectral regions with band component analyses of rock-forming and major ore minerals. [2023]
Handbook of Near-Infrared Analysis
Latest advances in instrumentation, computerization, chemometrics applied to NIR spectroscopy, and method development in NIR spectroscopy, and underscores current trends in sample preparation, calibration transfer, process control, data analysis, instrument performance testing, and commercial NIR instrumentation. [2021]
Modern Magnetic Resonance
Recent studies and key information of NMR, MRI, and ESR and their applications. [2018]
Infrared and Raman Spectroscopy: Principles and Spectral Interpretation
Introduction to vibrational spectroscopy with an emphasis on developing critical interpretation skills. Fully integrates the use of both IR and Raman spectroscopy as spectral interpretation tools, enabling the user to utilize the strength of both techniques while also recognizing their weaknesses. [2nd edition, 2018]
Materials Characterization (ASM Handbook, Vol. 10)
Detailed technical information on characterization techniques, including applications and limitations, that will enable readers to select and use analytical techniques that are appropriate for their problem. Also information on whether the technique is suitable for elemental analysis, qualitative analysis, surface analysis, or alloy verification. [2019]
Handbook of Materials Characterization
Focuses on the widely used experimental techniques available for the structural, morphological, and spectroscopic characterization of materials. Includes chapters on FTIR, Raman, Optical, Photoelectron, X-Ray Absorption, and 31P-NMR. [2018]
Encyclopedia of Spectroscopy and Spectrometry
Coverage of all aspects of spectroscopy and closely related subjects that use the same fundamental principles, including mass spectrometry, imaging techniques and applications. It includes the history, theoretical background, details of instrumentation and technology, and current applications of the key areas of spectroscopy. [3rd edition, 2017]
Encyclopedia of Mass Spectrometry: Historical Perspectives: The Development of Mass Spectrometry
Describes and analyzes the development of many aspects of Mass Spectrometry. Beginning with the earliest types of Mass Analyzers, Historical Perspectives explores the development of many different forms of analytical processes and methods. [2016]
Encyclopedia of Mass Spectrometry: Historical Perspectives: Notable People
Briefly reviews the lives and works of many of the major people who carried out this development, providing insights into the history of mass spectrometry applications through the personal stories of pioneers and innovators in the field. [2015]