"The road to Simple Mixtures Analysis by NMR"

SMA is an open architecture to analyze simple mixtures by NMR. Empirically-derived relationships based on region integrals and fully customized reporting are at the heart of the procedure.

Getting started
  • Mnova SMA is an Advanced plugin integrated in Mnova.
  • You can download it and try it for free (how to try and install Mnova SMA) or you can purchase it at our online store
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Learn how to use it
Contact us to get one of our experts set you up with this more complex plugin!

Basics of the functionality

SMA Functionality

We have designed a versatile, functional program for the quantitation of simple mixture components by NMR based on chemical shift ranges. The user can use a flexible equation editor, which specifies how a result is calculated and have access to integrations from one or more 1D or 2D spectra, and thereby design an analysis. Multiplets can be automatically checked and the analysis adjusted manually.

Built on a quick and powerful Global Spectrum peak Deconvolution (GSD) and with the possibility of using a novel method, Peak Pattern Recognition (PPR) for the identification of heavily overlapped multiplets.

A simple structure database can be used to store information on important compounds, metadata, experimental spectra, and representations of the spin systems.

We have developed a workflow that is equally suitable to operation via the User Interface, in Batch Mode, or as a “listener” (Real time processing), performing analyses as they become available.

Features

A smart analytical tool suitable for a wide range of mixtures.

This new module provides a flexible and targeted approach to the profiling of your mixtures. Simple Mixtures Analysis (SMA) is not a “black box”. By using SMA you can define the analysis application from the formula editor which allows you to be in full control of the quantification and therefore allows specified profiling of mixtures.

 

Mnova has created a new plugin called SMA. A proven capability for concentration/purity determination already existed. Now SMA will allow you to analyse your mixtures.

Is SMA suitable for you?

There is an almost endless list of applications where SMA will automatically carry out your mixtures analysis for you:

You name it… foods, forensics, nutraceuticals, cosmetics, body fluids, impurity levels in fine chemicals (including solvents), edible oils, wines and fortified alcoholic drinks, fruit juices.

Recent high-profile cases in the USA have brought attention to the need for good, analytical procedures.

Customize your quantitation case

A user-specified equation defines the way to quantify using an internal concentration reference material or weight %. The formula editor tells us how quantification is to be performed for a constituent through basic math functions, and it can access to other compound concentrations. Nice!

 

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SMA uses internal concentration reference compound peaks to automatically generate component concentrations.

Not versatile enough yet?

Take a look at our Batch and Listener SMA add-ons to see how QC and production environments can benefit from automated processing using SMA.

Our most customizable tool yet. Design your own elaborate experiments.

You can easily develop your own methods to fit your specific analytical problems relating to quantitation of mixtures components, and share them with other users in your organization. The experimental and formula set-ups are performed only once and are then saved in a library for further use.

What is the target?

We want to let you customize your mixtures analysis experiment so SMA can then be an automatic operation as much as possible. This does involve a preliminary development step – but remember that method development is what can lead to your intellectual property!

The method development step:

In a typical method development step you would design your experiment (internal reference, wt%, etc.), select your 1D/ 2D NMR experiments, acquire and inspect spectra of single components and, if possible, identify unique signal(s)- “targets” for that component in a mixture. A key step is knowing how to convert extracted areas to meaningful, quantitative results: implementing this in the SMA environment is easy!

 

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Set-up your quantitation equation:

A flexible equation editor fundamentally gives access to integrations from one or more spectra. You can easily combine data from multiple NMR experiments on a single sample. Simply specify in the equation editor how the integral(s) will be used for your quantitative results – the terms and syntax are very simple to understand and use, and there is lots of help available right where you need it.

How about a little human refinement to fine tune your analysis before reporting?

Incorrectly selected multiplets can be manually adjusted for a correct analytical result, and the concentrations corrected. SMA will notify you if results fall outside preset ranges.

Enjoy the advantage of reporting:

You can report on your own spectrum or either as a text or XML files. Reports will suit well internally and also for your customers. Use the XML file to update your corporate database with the results!

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As you can see this is a fully customizable and amenable to higher throughput operation.

Take advantage of the integrated DB and powerful processing tools.

Easily integrate SMA, DB and PPR to boost your analysis performance. SMA can be a very efficient cocktail of techniques that improves speed and quality of your analysis. Building new analyses “on the fly” with Mnova Database (DB) integrated is very simple.

Save time and avoid typing mistakes!

Your mixtures analysis tool (SMA) has now integrated the compound and spin system DB plus Peak Pattern Recognition (PPR) functionality. Import chemical shift ranges, number of nuclides and molecular weight in one click from your Mnova Database.

f5Even faster! Application of this analysis to routine samples is then significantly expedited when importing data from Mnova Database, using a work-flow that combines automated software analysis and user checking.

Why not to improve your results, particularly for mixtures with heavy overlapping peaks?

Component multiplets can be recognized using conventional methods, or with a novel pattern recognition algorithm (PPR) based on moment descriptors which facilitates the identification of any sets of peaks. This is the perfect combination among Mnova functionality for your mixtures analysis.

You can relax and let SMA do all the hard work related to quantifying mixtures with overlapping peaks using GSD and integration methods support.

SMA works well in automation.

SMA can perform well in automation using the Batch and Listener (SMA) process capabilities. Quantitative analysis in mixtures can be partially or fully specified and it suits QC environments where the same compounds and analytical conditions are repeated. Go automation!

Why not to optimize your SMA analysis using an automated process. “The automated road to your mixture analysis”

SMA has the ability to run the analysis in batch mode and also fully automated as a “listener” (real time processing).

If you have heavy analysis demands you can use Batch SMA, automatically process all data in a specified directory. Listener SMA, automatically process spectra as they are produced by the spectrometer.

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Your business will certainly appreciate it!