For those of you out there who do Metabonomics (or want to), you might be interested in learning more about what ACD/1D NMR Processor can do to help you process and analyze your data. Here are some things you should consider when evaluating software for this use:
- Very good processing algorithms are required. It think that anyone will tell you that proper phasing and baseline correction is crucial in order to get accurate and reliable statistics from the dataset. Many Metabonomics scientists worldwide have adopted our phasing and baseline correction algorithms and are very pleased with the results. We specifically recommend the “Auto Simple” routine for phasing and the “Spectrum Averaging” algorithm for baseline correction.
- How do you analyze and collect your data? This process typically
involves slicing a spectrum into arbitrary regions and passing the data
to a statistical package for examination. This "bucketing" generally involves creating "buckets" or "bins" that are of equivalent size, meaning that all spectra share the bucket divisions in exactly the same ppm locations. Unfortunately, when spectra
are split this way, the results can be very ambiguous as often times
one peak can be split into two regions for statistical analysis or a
peak can migrate to another region in separate spectra. Intelligent
bucketing makes better decisions on bucket division locations by
overlaying the entire group of spectra and making divisions based on
minima in a way that does not split peaks that belong in specific
regions. This more sophisticated bucketing routine produces more meaningful
statistics and requires less manual work.
- Finally, it’s likely that you are analyzing large batches of data in
your studies, therefore you need software that can handle and
automatically process these large batches of data quickly and
accurately. You can do this quickly and reliably in ACD/1D NMR
More information about Intelligent Bucketing can be found here, here, and here (this one is a tutorial on how to do it in the software).
To get a nice overall description of how to prepare the 1D NMR Spectra of Biofluids, go here.
Finally, anyone who is doing this type of work is probably interested in software that can perform Principal Component Analysis. ACD/Labs software does not do this. For that you should probably look into either:
Umetrics. More info can be found at their website here:
Pirouette from InfoMetrix. More information here:
For those of you doing alot of work on metabolites and biofluids, you’ll definitely want to learn more about Chenomx software.