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.
Foresee the Spectroscopy with Predictions
Confirm experimental spectra faster by comparing them to accurately predicted spectra for their proposed structure. Gain a deeper complementary understanding of the relationship between specific structure functionality or skeletal framework not usually provided by library matching identification.
NMR Predictions:
Use ACD/Labs NMR prediction software to provide immediate understanding of the chemical shift and coupling constants that identify and confirm the nature of your substance in seconds. To learn more about the accuracy of spectral prediction, click here. Relevant Product: For a comprehensive product list of predictors specific to various types of NMR experiments, click here.
Mass Spectrometry Fragmentation Predictions:
Interactively explore the most likely fragmentation pathway that leads to an experimental mass spectrum. Obtain multi-level fragmentation pathway suggestions in seconds which would otherwise take hours to do manually.
NMR Dereplication Using the Prediction Knowledgebase:
There is only one thing better than a good prediction - having the correctly interpreted experimental spectrum on hand. Easily refer back to the original literature by accessing the extensive knowledgebase used by the NMR predictors. To learn more about how to access over 165,000 critically accessed literature references, which is especially useful for your dereplication efforts, click here. Obtain a quick yes-no answer to whether a spectrum is compatible with a proposed structure. Make better use of your valuable time by letting the software do routine verifications and identify problem spots requiring human intervention. Taking advantage of extensive knowledge of relationships between the chemical structure and the spectroscopy, expert system algorithms can provide automatic verification of proposed structures for experimental NMR and infrared spectra. The software offers easy to use diagnostic tools for human validation of the software's interpretation.
NMR Structure-Spectra Verification:
Reduce the tedium of NMR structure verification through computer assisted structure verification. Assisted verification allows you to check the correspondence between a structure and an experimental spectrum in an automated fashion through the comparison of experimental and predicted chemical shifts, and precise matching of multiplet properties. To learn more about automatic verification with NMR, click here. Vibrational Structure-Spectra Verification:
Assign vibrational modes interactively within the processor. To learn more about advances in automatic infrared mode verification as presented at the FACSS conference, click here. Custom Verifications:
Custom verification based on specific spectral features can be created using macros and reports tools. If you are trying to use specific spectral features as a diagnostic tool, ACD/Labs software may be able to help. Please ask us about this new development by e-mailing us at CstmRprt@acdlabs.com. Use Automatic Assignment to Confirm Correlations
Validate the link between the structure and the spectrum using autoassignment software tools. If multiple candidate structures are being contemplated, then the quality and extent of the automatic assignment can help you decide which suggestion is best.
NMR Spectrum Autoassignment:
Automatically assign the spectrum accordingly each time you use the verify function. Since the NMR verification algorithm automatically assigns relevant peaks, left over unassigned peaks can provide a percent sample-purity estimate.
Mass Spectrum Autoassignment:
Test different possible assignment to see which one provides the best percentage of the spectrum assignment. The mass spectrum percentage assigned is often greatest for the correct structural isomer.
Infrared Autoassignment:
Input a generic (Markush) structure with different substitution site, and use the IR verification algorithm to suggest which structure assignment best fits the spectrum. The infrared structure-spectrum knowledgebase provides a convenient interactive correlation chart for identifying functional groups present in the unknown.
|
