CHANGES IN VERSION 1.33.16 -------------------------- USER VISIBLE CHANGES o diffreport and plotEIC have a new parameter mzdec, with is the number of decimal places of the m/z values in the EIC plot title CHANGES IN VERSION 1.33.16 -------------------------- UPDATED FEATURES: Lock mass gap filler now works with netCDF lock mass function file to find the exact times of the scans and works with the newer Waters MS instruments. CHANGES IN VERSION 1.33.15 -------------------------- BUG FIXES o scanrage is now honoured in xcmsSet, also when in parallel mode CHANGES IN VERSION 1.33.14 -------------------------- BUG FIXES o scanrage is now honoured in xcmsRaw, and consequently also in xcmsSet(matchedFilter), where previously it was ignored. CHANGES IN VERSION 1.33.13 -------------------------- BUG FIXES o write.cdf() has been fixed to write files AMDIS can read CHANGES IN VERSION 1.33.12 -------------------------- BUG FIXES o write.mzData adds Polarity to the file if available CHANGES IN VERSION 1.33.11 -------------------------- USER VISIBLE CHANGES o centWave uses a new method to estimate local noise which improves detection of closely spaced peaks NEW FEATURES o placeholder BUG FIXES o group.mzClust was failing when result had one peak For more details and all changes before May 2012 please see the (now discontinued) CHANGELOG in the source package (inst/ folder). CHANGED BEHAVIOUR since Version 1.32: Other Changes since Version 1.32: * improved mzData writing, now includes MSn spectra and less verbose. * improved netCDF writing, but not yet good enough for AMDIS 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.