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Tarskin / LaCyTools

A high-throughput data extraction package for LC-MS data.
Apache License 2.0
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Fraction is listed wrong in some cases #26

Closed Tarskin closed 6 years ago

Tarskin commented 7 years ago

The fraction that is listed in the final summary is wrong if a given composition is quantified in several clusters. This bug was identified in some data provided by Olga Zaytseva where MIgGI1H4N4F1G1 was quantified in two different clusers, yielding a fraction of 1.915 in the 'per charge state' results.

A potential fix would be to include retention time matching in the fraction block, similar as is done in the actual data block.

Tarskin commented 6 years ago

Verify is this bug is still active

Tarskin commented 6 years ago

This bug is still active and applies only to the listed fraction and m/z in the summary, the actual data is correct.

Tarskin commented 6 years ago

The b20180508a build fixes this bug by comparing both analyte composition, retention time and retention time window. The latter was important to solve a previously unknown bug that would cause the fraction to be wrong if a user wanted to quantify the same analyte with a differing time window (but identical composition and retention time).