Structural Verification and Spectral Confirmation
Rapid verification of a substance identity is one of the fundamental missions of analytical chemistry. Methods for spectrally confirming the identity of a substance require progressively greater degrees of expertise as one goes from non-specialists, synthetic chemists, analytical chemists, and ultimately to spectroscopic elucidation experts. Computer assisted verification and assignment provides a means of applying the best spectral-interpretation knowledge and elucidation practices to identify unknowns quickly and consistently from the simplest to most sophisticated methods.
ACD/Labs software offers a wide collection of expert systems for computer assisted and automated identification of molecules and material - proven to accelerate structural verification and spectral confirmation for experts and non-experts alike.
Quickly Verify Samples Identities by Spectral Library Matching
Since spectral confirmation of a substance identity has long been the primary method for material verification, you may believe that it has not changed much over the years. However, library storage and retrieval has been evolving at a rapid pace. Obtain greater and faster insights from your library searches by laying out data according to your specific decision-making requirements. Increase the quality of the interpretation by cross-validating spectral matches across multiple techniques. ACD/Labs provides ready access to the knowledge required for spectral confirmation through various value-added approaches.
- Use value-added content libraries whose spectra can be actively reanalyzed
- Easily create multi-technique libraries
- Automatically extract the maximum insight from chemical structures
Click here to find out how live structures and spectra are inter-coordinated with relevant text and properties to enhance your library matching results.
Computer Assisted Spectroscopic Interpretation for Chemists and Other Professionals
In most laboratories today, the main bottleneck is the manual interpretation of the structure-spectrum relationship. Keep up with the mountain of spectra generated by modern instruments by using computer assisted verification and assignment of NMR, infrared, and mass spectra. Reduce time spent on verification and prevent needless demands on the spectroscopic experts' time by using spectroscopic software to predict the expected spectrum, verify, and automatically assign appropriate structural fragments to the spectra.
- Obtain accurate NMR spectra predictions in seconds
- Verify structure-spectra match automatically for NMR and IR
- Autoassign fragments to peaks for mass, NMR, and infrared spectra
Click here for more details on how advanced computer algorithms permit higher-level interpretations by non-experts and reduce tedious tasks for expert analysts.
Stimulate Faster Structure Elucidations for Challenging Unknowns
When your analyte belongs to a class of compounds that was never characterized before - a true unknown - it is usually the domain of elucidation experts. Because ACD/Labs software offers powerful dereplication tools and objectively suggests and ranks viable structure possibilities without human biases, it can help you, the expert, to crack hard cases faster and with more confidence. Learn more about the industry-leading computer assisted structure elucidation software.
Download our application note (Adobe .PDF) highlighting how ACD/Labs software can be used for efficient dereplication here.
Relevant Software: ACD/Structure Elucidator
Eliminate Tedium Through Flexible Automation
Free up your time for more exciting work - eliminate manual decision-making steps for routinely analyzed sets of compounds. Automate match confirmation tests through software-driven verification processes that provide a yes-no report based on verification tests.
Relevant Links:
Automation and Workflow Management and Computer Assisted Spectroscopic Interpretation.
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