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Mark peaks and components in plots of retention time, m/z, mass defect or peak intensity. Select components or peaks by drawing a polygon.
● Data Source:
CranContrib
● Keywords:
● Alias: ms.filter
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Given results from homol.search, a scatterplot of peaks within m/z and RT is generated with homologue series marked. Herein, homologue series receive a color code based on the mean m/z differences between adjacent peaks of a series; these differences are rounded up to the second digit.
● Data Source:
CranContrib
● Keywords:
● Alias: plothomol
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0 images
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Dynamic programming algorithm for unsupervised detection of homologue series in LC-(HR)MS data.
● Data Source:
CranContrib
● Keywords:
● Alias: homol.search
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0 images
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Combines groups of isotope pattern peaks from pattern.search and groups of adduct peaks adduct.search to components, with information on homologue series relations from homol.search attached. Includes some checks for component plausibility. Needs at least two inputs of (1) isotope pattern relations, (2) adduct relations and (3) homologue series relations. Extracts the most intensive peak per component, thus allowing for consistent comparison of component occurrence across different HRMS data sets.
● Data Source:
CranContrib
● Keywords:
● Alias: combine
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0 images
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Mass defect vs. m/z scatterplot of HRMS peaks, with specific m/z isotope differences highlighted.
● Data Source:
CranContrib
● Keywords:
● Alias: plotdefect
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0 images
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Brute force method to remove satellite peak from a FT-HRMS peak list.
● Data Source:
CranContrib
● Keywords:
● Alias: rm.sat
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0 images
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Plots and prints counts of m/z isotope differences detected either by pattern.search or by combine.
● Data Source:
CranContrib
● Keywords:
● Alias: plotisotopes
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Plot and print isotope and adduct relations among peaks of a single component. Also lists all other peaks of the data set within tolerance ranges of m/z and retention time (RT).
● Data Source:
CranContrib
● Keywords:
● Alias: plotcomp
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0 images
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Plots the m/z isotope relations among peaks part of an isotope pattern group detected by pattern.search. Optionally, adduct relations from adduct.search can be depicted, too.
● Data Source:
CranContrib
● Keywords:
● Alias: plotgroup
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0 images
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Produce a vector and histogram of m/z differences among peaks in a HRMS data set. Frequent m/z differences may be relatable to isotope patterns and the presence of different adducts.
● Data Source:
CranContrib
● Keywords:
● Alias: plotdiff
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0 images
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providing 
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