Bottlenecks in Structure Elucidation & Verification
Chemical structure elucidation and verification is a routine activity for synthetic chemists and expert analysts; either confirming that the expected product is present or identifying unexpected/unknown structures. It does, however, come with its own challenges:
Results are scattered
Structure characterization can involve many types of data that are typically siloed in different vendor formats. To overcome this heterogeneity, you either print spectra and chromatograms or go from one software interface to another, pulling out the information you need. These workarounds are inefficient and error-prone.
Data interpretation is time-consuming
A complex structure can be challenging to solve. When you have a data type in which you lack expertise, you need to seek help from colleagues.
Results can be skewed by your bias
Even as a scientist, you can be biased by what you expect the structure to be. Once you attach a particular structure to your data, it can be challenging to see anything different.
Chemical structures are not supported
Whether you’re working on small molecules or biologicals, everything is based on the structure. So, why are you limited to attaching images of structure to your data?
Use our software to reach confident decisions faster. Our multi-technique software supports many workflows to simplify structure identification and accelerate your research.
Eliminate the frustration of combining data from different analytical methods and incompatible file formats. Consolidate all the relevant analytical data in one application for easy review and decision-making. Our multi-technique analytical data processing and interpretation tools allow you to:
- Process and manage LC/MS, GC/MS, NMR, UV, IR, Raman, TGA, EELS, XRPD data, and more, in one application
- Create professional reports with all your analytical data
Our software applications include a variety of tools to reduce the time and effort of manual data interpretation, no matter your level of experience.
Auto-recognition of data type
- The software recognizes data type upon import to provide the relevant data analysis tools
Chemical structure integration for intuitive interpretation
- Assign atoms to peaks in NMR spectra, annotate mass spectra with structure fragments, assign structures to chromatographic peaks
Receive automatic feedback on structure/spectrum consistency for confidence in your analysis
- Highlighting of spectral peaks as you hover over atoms to reveal correlations (NMR)
- MS match factor indicates the consistency of the theoretical isotopic pattern with the experimental spectrum
- NMR match factor indicates the consistency of the NMR spectrum predicted in the background, with the structure
Specialized tools for MS and NMR analyses
- Deconvolute LC/MS and GC/MS spectra in two clicks
- Synchronized peak picking across the corresponding 1D and 2D spectra
- Choose from a variety of structure verification tools for NMR data that suggest alternate structures that fit your data—with or without a suggested structure
Speed-up functional group and compound identification with database search
- Search commercial databases (IR, Raman, NMR, LC/MS, GC/MS) using structure, spectrum, text, and numerical parameters
- Evaluate match accuracy using mirror plots and hit-quality indicators
- Create your own databases of fully interpreted spectra and chromatograms
We offer varying levels of automation to support your structure verification workflows:
- Save processing and interpretation routines to get answers from your data faster
- Fully automate structure verification by NMR with our Automated Structure Verification (ASV) system. Ambiguous results from the automated analysis can be flagged for expert review.
- Talk to us about custom automation solutions to reduce the time spent on determining, storing, and reporting compound identity and purity
A single peak in a spectrum can be the difference between two structures. Let us help you broaden your vision.
Our software will help you identify the best structure based on your NMR data. A variety of structure verification tools allow you to:
- See a numerical match between the structure you suggest and the data
- Visualize a few alternative structures that fit your spectra
- Browse all possible structures that fit your experimental data
For the most complex elucidations, our industry-leading computer-assisted structure elucidation (CASE) software will help you determine compound identity from MS and NMR data. Simply input your data, and the software will build the structure(s) that fit best.
Use Software with Chemical Structure Built-In
You’re used to assigning atoms, structure fragments, and full structures to peaks in spectra and chromatograms. You can do that right in our software too!
“We now have a fully searchable, gold standard database of NMR and mass spectra. It can be searched by [Pfizer compound number], structure, and substructure. Scientists can do spectral matches…and quickly answer the question 'is there a spectrum or compound in the database that matches closely?'”
“The intrinsic ability of ASV seems as good as or perhaps better than a chemist. The chemical intuition of a chemist is hard to replicate but the abilities [of the software] seem complimentary.”
“An automated intelligence workflow was implemented that has led to enhanced integrity and quality of compounds submitted for biological testing.”
“We have just used ACD/Labs to solve an amazing structure. It worked like a dream...we just used 1H, 13C, HSQC and HMBC, manually picked the peaks (they were very well resolved) which took about 10 minutes. The software solved the structure in less than 30 seconds, producing just one possible structure which was the correct one! It's an organic molecule with an unprecedented carbon backbone, and I think we really would have struggled to work it out ourselves.”
“The reason we introduced ASV for structure verification purposes, is that we see it as a time saver, for our team. Our major focus is on structure elucidation so we want to work as little as possible on verification.”
See All Products Related to Structure Elucidation & Verification
ACD/Labs has designed and developed a range of products and applications to help you solve the scientific research challenges you face in Structure Identification & Verification.