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A: There are many applications where SMA can become a successful tool for your mixtures analysis:
A: The SMA method is applicable to a wide range of real-world mixtures either in industry or academia such as:
A: SMA can perform quantitative analysis in mixtures and it suits regulated environments where the same compounds and analytical conditions are repeated, and fine control over the analysis is needed. These will often be the most stringent, controlled environments, e.g., forensics.You can relax and let SMA do all the hard work related to quantifying mixtures with overlapped peaks using GSD and integration methods support, and still have full control over the calculation method.You can create your own library of compounds and generate improved reports.
Integration with the Mnova DB makes it simple to build new analyses “on the fly”.
Sample-specific data may be needed (weights, etc.)When you hit the “Analyze” button peak picking is applied and multiplets are determined for each region.Then components are quantified using the sample-specific input and the determined integrals according to the specified equation. Each component is evaluated in turn and any errors are shown.
Finally a customized results table is filled.
SMA is a versatile tool which allows you to specify your formula for your calculations.Integral values are converted into relevant concentrations using user-defined mathematical expressions:Wt%, Purity%, Mole%, Concentration, etc.
The Concentration Conversion Factor (CCF) is like a “response factor” for NMR that converts the absolute integral/nuclide to concentration. For more information about the CCF factor please see Q: “What exactly is the CCF factor?”
A: This is Mestrelab´s novel capability for multiplet extraction from regions where peaks overlap. Even if the actual number of peaks is different, the target multiplet is found based on the shape moments. Mathematical descriptors are derived for the reference peak “pattern” called Peak Pattern Recognition (PPR). It gives SMA the ability to find a multiplet pattern when your spectra is heavily overlapped.A target area is systematically searched for this peak pattern. Hits are assigned a score, and ranked.
Even if the actual number of peaks is different,the target multiplet is found based on the shape moments.
A: Yes, you have full control of your quantification method specifying the integral regions to be used, and using the equation editor.SMA offers you the flexibility to define the way you quantify your mixtures.These integrals are converted into relevant concentrations using user-defined mathematical expressions.
Sample-specific data (weights, etc.) may be required depending on the quantification method used:
Wt%, Purity%, Mole%, Concentration, etc.
See Q: What sort of calculation does SMA use for quantification?
A: Requirements could be quite simple, but validated procedures will require optimization:
A: CCF stands for Concentration Conversion Factor or the “Spectrometer Factor”. Basically, when the area of a multiplet is determined, this is related to its concentrationC ∝ AI/NN (1)Where C is the concentration of a chemical species, AI is the absolute integral for a multiplet attributable to that species, and NN is the number of nuclides (Hs, usually) for that multiplet.
From this we derive:
C= CCF * AI/NN (2)
A proportionality constant which we call the CCF, allows us to convert a measured AI/NN into a concentration. Fundamentally, the CCF only needs to be determined once for an experiment, and then it is applicable to all chemical species in the reaction!
Once that has been performed, all other species concentrations can be determined by applying equation (2), where the AI is determined by the software, and NN is provided by the user.
For further information about how to calculate the CCF factor you can read the following qNMR_CCF document