Structural Elucidation and Synthesis Control

Strukturaufklärung / Synthesekontrolle

Synthesis control

When conducting a chemical synthesis, the question often arises as to whether the reaction went according to plan. Spectroscopy is a powerful technology for answering this question on a molecular level. This reaction is often just one part of a synthesis route, so thar the analytics must be available quickly in order to plan further steps.

To perform this research analytics, e.g. fast-track NMR is used, with which typical spectra such as 1H-NMR and 13C-NMR are measured with high throughput, but also other heteronuclei to perform your own analyses (some NMR spectrometers with a magnetic field of 400 to 700 MHz are used with cryotechnology).

Of course, our expert analysts are available to provide you with advice and support if you prefer the full service, in which the spectra are evaluated directly. Furthermore, they can help you determine which other techniques can be used to characterize your analyte (e.g. mass spectrometry, infrared spectroscopy or elemental analysis).

Identifying secondary components and mixtures

reaction scheme
reaction scheme

Thanks to our portfolio of structural elucidation methods for NMR and mass spectrometry (MS), we are able to identify unexpected secondary components. We use state-of-the-art, high-resolution UPLC-MS systems, which can be used to quickly separate components and reliably identify individual components.

The systems used make it possible to determine a proposal for the sum formulas of the components and to obtain further chemical information about fragmentation patterns. Our portfolio is rounded off by alternative ion sources for both the UPLC coupling and thermal directionalization so that more specific molecules can also be tested.

NMR spectroscopy, which is highly sensitive due to the use of high-field spectrometers and cryotechnology, often lends itself as a supplementary method.

Reaction monitoring

We offer the option of testing the kinetics of reactions using in situ NMR, whereby the reaction occurs directly in the NMR tube. This involves carrying out measurements at defined intervals enabling conclusions to be drawn about the concentration of the reactants. This data can then be used to determine kinetic parameters such as rate constants.

The reaction order in terms of the reactants and the activation energies can be determined by repeating the experiments at different temperatures and different starting concentrations.

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