Welcome!

Welcome to this online tool compare your data with standard results.

This tool is still under active development

Import tab

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: C_CH_HN_NNa_NaO_OS_S
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.

Report tab

This section is split into three further tabs; Matched data, Metrics, and Data tables

Matched data

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 InterLabStudy package, and are accessed by InterLabStudy::common_data and InterLabStudy::detected_data respectively.

Metrics

This section sample metrics such as H/C, O/C, AI_mod and MW are plotted as boxplots.
The metrics for the currently uploaded data is plotted as an red X.
Metrics can be accessed by InterLabStudy::sample_metrics

Data tables

This section displays the underlying data tables