PeakLab v2 Major New Features

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.

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.

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.

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.

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.

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.