Welcome to this online tool compare your data with standard results.
This tool is still under active development
This tab enables the uploading of your data set. First select the correct Sample and Ionisation mode. Assignments can then be uploaded as a .csv file with the following columns: m/z, intensity, and formula. The formula string should be in the form: CCHHNNNaNaOOSS For example: C6H12O6 would be written as C6H12O6 Isotopes, if included, should be written in the form "C6H8O2 13C1". Isotopes are by default removed, to keep them, uncheck the Remove isotopic formulae checkbox.
This section is split into three further tabs; Matched data, Metrics, and Data tables
This section compares the uploaded data to two other datasets; common and detected.
The common data set is comprised of formulae that are common in all assigned data or all but one dataset, the detected data set
is comprised of formulae that were present in ≥ 3 assigned data sets.
These data sets can be found in the
package, and are accessed by
This section sample metrics such as H/C, O/C, AImod and MW
are plotted as boxplots.
The metrics for the currently uploaded data is plotted as an red X.
Metrics can be accessed by
This section displays the underlying data tables