Routine Identification by Spectral Library Matching
Identify materials with ease by matching your unknown spectrum against reference or in-house spectral libraries. Increase the quality of your interpretation by cross-validating spectral matches through complementary techniques. Harmonized identification processes are facilitated by the use of ACD/SpecManager spectroscopic software, which unifies - in the same informatics system - the broadest range of complementary techniques in the industry.
Extract More Value from Commercial Reference Libraries
Match your sample spectra with critically evaluated reference libraries, which offer re-analyzable spectra and built-in structure drawing as well as flexible data presentation capabilities:
- Gas phase libraries (IR)
- Pure and commercial substance libraries (IR, Raman, 1H & 13C NMR, MS)
- Polymeric substances (IR & Raman, 1H & 13C NMR)
For descriptions of available Aldrich, ACD/Labs, Coblentz, Elsevier, FDM, NIST, S.T. Japan, and free public spectral library add-ons, click here.
Extract More Value from Pertinent In-house Spectral Knowledge Assets
Do not let your hard work be lost or go unrecognized; your research expertise is more relevant and valuable that any canned commercial library. Become more efficient at accessing your own in-house expertise by building spectral libraries on the fly. Creating your own spectral libraries is easier than you might imagine due to the availability of extensive automation capabilities to help you. Learn more about our various automation capabilities.
Facilitate library creations by using a central spectral processing and management system for infrared, Raman, NMR, and mass spectrum without compromising on quality or expert capabilities by using ACD/SpecManager. You can also create complementary multi-technique libraries that best fit your specialized needs, such as libraries including EPR, x-ray powder diffraction or fluorescence, and more.
Relevant Software: ACD/SpecManager (optical, mass, 1D & 2D NMR, curve spectroscopy)
Extract More Value from Spectral Libraries Through Chemical Structures
Accelerate sample interpretation by providing chemical structures along with the spectra, thus providing a complete picture. One of the key advantages of spectral reference libraries built with ACD/Labs software is the integration (when applicable) with chemical structures.
Chemical Structure & Spectra:
Gain insights on characteristic spectral behaviors by performing substructure searches of commercial and in-house spectral databases. ACD/Labs pioneered the delivery of fully-assigned commercial spectral libraries which interactively show correlation between a structure fragment and spectrum feature (see ACD/Polymer Database). Library Creation Automation:
Automatically find tautomers through structure-based searches to help find duplicate reference spectra assigned to alternate structural forms, and help dereplicate your spectral library. Learn more about our dereplication tools. Computer Assisted Spectroscopic Interpretation:
Let the computer do the tedious work in extracting chemical insight through chemically-aware expert system algorithms. In conjunction with library matching, learn more about advanced structure-spectrum features that can be applied to better interpret the spectra-structure relationship. Library Identifiers:
Manage your spectral records more efficiently by using chemical structures and systematic names (IUPAC, CAS) as the distinctive identifiers in order to avoid confusing duplications. Using only a weak identifier like common names or brand names may result in the search yielding a false negative by failing to detect matches even though the substance is actually present in the database. Prevent false negative results for text or structure-based searches of your libraries.
Relevant software modules: ACD/Name, ACD/ChemSketch as an integral part of ACD/SpecManager
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