CHANGED BEHAVIOUR since Version 1.14: * centWave may report a smaller set of peaks, due to a small bug in the ROI algorithm some features with mass deviation > ppm were retained. Other Changes since Version 1.14: * New method for grouping: an algorithm inspired by mzMine group(method="nearest") has been implemented. It is slower than group(method="density"). It can individually group close-eluting peaks of very similar mass * New method for retention time correction: The retcor(method="obiwarp") algorithm operates on the raw data, and thus allows to correct runs without well-behaving peak groups, or without peak picking at all. * fillPeaks(method="MSW") is now also available for direct infusion spectra. The findPeaks(method="MSW") now returns several intensities, and correctly reports mzmin and mzmax for peaks. * centWave now uses dynamic memory allocation, needs much less memory, and these BUF related errors should be a thing of the past. * centWave gains an optional argument "noise", which is useful for data that was centroided without any intensity threshold, centroids with intensity < "noise" are omitted from ROI detection * the fillPeaks() methods now remember which was an observed, and which was a "filled" peak. * For direct infusion spectra diffreport() now shows the raw peak shapes, and also indicated "real" and "filled" peaks. * xcmsRaw can now filter for positive/negative spectra, if the file includes both polarities. xcmsSet() can pass the polarity to contain positive/negative peaks only. For more details please see the CHANGELOG in the source package.