Mnova Logo

Real-Time Reaction Monitoring

Using our powerful “listener” capability, the software can be prepared to follow any reaction as it occurs and the NMR spectra are generated.by the NMR instrument.

Each new spectrum is added to the existing analysis, curve fitting parameters are updated, and component concentration can be tracked, so that the analysis is conducted without user intervention as the data are acquired.

1-1The system becomes even more powerful and sophisticated with the capability to define a “trigger” (a condition upon which a certain course of action will be taken by the software), and what should be done when this special case exists. For example, follow the concentration of a chemical reactant, and receive an email when its concentration falls below a threshold level: you know as soon as the reaction is complete and should be ended!
The combination of the Real Time RM with Mnova’s scripting capabilities can allow you to fully automate currently time consuming workflows. You could, for example, combine Real Time RM with databasing and reporting to automatically report kinetics for a certain reaction into a database or table and store a print out of the reaction plots without user intervention.
A simple graphical user interface will guide you in the process of setting up your Real-time RM, so that analysis set up takes a couple of minutes and requires no specific expertise

Kinetic curve generation

Data acquisition needs can vary, but we supply flexibility to first import the data. It may be, for example, that 1H and 19F spectra are acquired at each time point. Mnova allows you to separate the raw data into separate kinetic analyses. The time at which each spectrum was acquired is read and used to build the final x-axis in the kinetic plot.

NMR data acquisition is often performed under quite challenging conditions that result in significant processing challenges. Mnova provides a host of powerful data processing tools to deal with poor baseline, changing phase, strong interfering (solvent) signals. Difficult peak area determination can be addressed using GSD. The spectral array can be further curated: individual spectral that need some adjustment can be seen and individually reprocessed, or remove specific experiments from the analysis.

2-1Peaks that move during the time course are frequent occurrences. Mnova provides a number of peak alignment algorithms. Alternately, users can apply the novel functionality to graphically move and resize the integration region through the reaction time course. This is a robust and intuitive process that ensures that only regions having signals are integrated.

2-2

Multiplet integration is automatically converted to compound concentration using easy tools such as a specified starting concentration for a species, or relative to a (standard) peak representing a known, fixed concentration. The product is a series of plots of concentration vs time.

2-4

Finally, the kinetic curve data points can be fit to a specified mathematical function to determine the kinetic parameters. An exponential fitting function is powerful and fast.

 

RM Wizard

Take, for example, a situation where reaction monitoring is being applied in a production environment – perhaps using a cryogen-free magnet to collect data. The data processing and QA may be done by analysts having relatively little NMR experience, and a prescribed standard procedure must be followed. Alternatively, it may be that you use NMR but perform a “one off” Reaction Monitoring experiment: you don’t want to learn the functionality. These are scenarios where the Wizard will facilitate the entire process.

3-1

The data import panel allows you specify the data location. You have additional capabilities such as data reduction (“decimation”) – either real, or visual. And you can select a single data type if the collection was interleaved. Note that you can save and load data, and these will be automatically applied in further stages.

Next, you specify the data processing for each spectrum. It can, for example, be useful to apply automatic phasing to each spectrum as it is imported, as this can change through the reaction time-course due to changing chemical conditions.

With the NMR data imported and processed, the next step is extracting the integration or concentration information from the array. This is done in the familiar way from the stack plot, and additional features are supplied to accommodate more difficult experiments.

3-2

With 1 or more reaction profiles generated, the curve fitting is selected. This may be “none”, automatic reaction order determination, or something in between. And finally, the results are reported and data files saved if necessary.

It really can be as simple as that!