PeakLab v2 Documentation Contents R2N Software Home R2N Software Support
Release Notes
PeakLab v2
PeakLab v2 is the most extensive update AIST Software has done in our decades of authoring scientific software. In our years of authoring updates of our PeakFit and TableCurve products, no update has come anywhere close to what you will find here in PeakLab v2. These release notes will give a brief overview of the v2 features and introduce you to AIST's new technical and business partners.
PhytoChemia
https://phytochemia.com/en/
With the advent of v2, AIST has partnered with PhytoChemia of Saguenay, Quebec, Canada, to create
the next generations of software for chromatography and spectroscopy. As an enterprise, PhytoChemia consists
of an independent laboratory whose scientists specialize in analytic identification and quantification
of essential oils and extracts, cultivated botanicals, as well as fragrances and flavors used in industrial
manufacturing. In our decades of experience with world-leading chromatographers, we have not met anyone
with the experiential chromatographic breadth and depth of Hubert Marceau, one of PhytoChemia's founders,
nor the analytical laboratory expertise of Alexis St-Gelais, another of PhytoChemia's founders. PhytoChemia
and AIST have partnered to produce a python and Matlab API for numeric savvy laboratory scientists and
to bring the full palette of the current analytic sciences to the peak analysis in future versions. As
the first software product to offer analytical Voigt and true chromatographic models, AIST and PhytoChemia
will work for you to define the state of art in every aspect of scientific peak analysis.
R2N
Also with the advent of v2, AIST and PhytoChemia have partnered with R2N Software of Chicago, IL, USA. Each of R2N's business partners has more than 25 years experience in the sales and technical support of some of the world's leading scientific and engineering software. They have represented products in use by nearly every major corporation and academic or government laboratory in the world. Its founders understand the needs of scientists and engineers for precise analytical and visual tools where it is the function of the software to facilitate and augment research and development, not for that software to become an educational exercise in itself.
Dr. M. Farooq Wahab
PeakLab v2 debuts the fruit of an informal professional collaboration between AIST's founder, Ronald E. Brown, and Dr. M. Farooq Wahab, a research engineering scientist at the University of Texas, Arlington. Dr. Wahab has published more than 60 peer-reviewed publications in the field of chromatography and its signal processing. He completed his PhD at the University of Alberta, Canada (2013). Farooq is one of the most talented DSP researchers we have happened across in our decades of developing software for scientists and engineers. You will see many methods in the v2 features that Dr. Wahab considered crucial for chromatographers: the D1 method for erasing components from 3D chromatographic spectra, the MCR-ALS algorithm for using this same matrix to extract distinct components mathematically, and the Bohlmann-Whittaker baselines for automatic baseline subtraction.
PeakLab v2 Major New Features
Parallel Processing and a New Maximum of 1000 Peaks in a Peak Fit
This is a major change from v1 where a maximum of 50 peaks were permitted in each data fit. To achieve a fit of up to 1000 peaks, a more sensitive peak detection was added as well as vast improvements in matrix solution parallel processing, including support for NVIDIA gpu computation. Fits that used to take many minutes are now completed in seconds. With so many more peaks possible in a fit, the v1 database export was no longer viable. As such, v2 offers an entirely redesigned database option for the Numeric Summary information. PeakLab now has its own internal database and a means to export the numeric peak fit information to most laboratory databases.
Mass Spec Visualization, Filtering and Fitting
PeakLab has solved the quantification problem with high resolution LC-MS data by its own IRD reconstruction algorithm of isotopes and charge states where the mass is conserved and each neutral mass component is estimated. These analyses follow the PeakLab paradigm for peak estimation. You see all of the peaks as if a nonlinear fitting occurred, but instead each of the components in the fit consist of a chromatographic model fit of the XIC MS1 peak where mass is conserved. There is also an option to fit the unaggregated XICs as a confirmation of the accuracy of this new IRD algorithm. PeakLab v2 also offers the same analysis using the OpenMS library for the purpose of comparison. PeakLab v2 also offers a high speed visualization of the millions of mass spec intensities and a background filtration using a Whittaker baseline on each of what may be thousands of XICs.
PDA/DAD 3D Chromatographic Visualization, Filtering, and Fitting
PeakLab offers the a high speed visualization of your DAD/PDA chromatographic data matrices, a high-accuracy C1 surface fitting of regions of these data matrices, and also a global Whittaker baseline procedure that fits each wavelength's chromatogram in the matrix. To aid in a much easier implementation of the D1 procedure for 'erasing" components from DAD/PDA spectra, PeakLab automatically generates D1(wl) and D2(time) derivatives of the matrix when the data are imported. PeakLab v2 also offers an MCR-ALS algorithm for separating components that can be extracted as distinct from the spectra.
Full Agilent Chromatographic Import
We recognize that proprietary instrument formats can be an impediment to advanced peak analysis. We have added to v2 full support for Agilent's Chemstation and v1 and v2 of Open Lab data formats. The 3D chromatographic DAD/PDA spectra import is also supported for each of these instrument formats.
Whittaker, BEADS, Shirley, Tougaard Baselines
Baseline technologies have evolved to where there are now sophisticated fitting technologies that distinguish signal (peaks) from baseline. These include the Whittaker algorithms and the BEADS algorithm, admittedly the most complex DSP baseline algorithm in existence, for managing chromatographic baselines. These can also work very well for XPS spectroscopy data, but for v2 we also offer smarter XPS Shirley and Tougaard baselines.
Genetic Optimization of Whittaker and BEADS Parameters
PeakLab v2 offers a first of its kind genetic differential evolution optimization of the Whittaker and BEADS algorithms that you can train with your own human designed baseline. This addition to v2 allows you to specify your own human specified optimum baseline and to determine the algorithm parameters that most closely match the baseline you believe to be the true one, while effortlessly negotiating a local-maxima laden modeling problem.