MassyTools crashes upon extraction of certain FT-ICR spectra

Tarskin / MassyTools

A data processing tool for targeted high-throughput MALDI-MS data extraction.

Apache License 2.0

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MassyTools crashes upon extraction of certain FT-ICR spectra #25

Open Coen-de-Jong opened 5 years ago

Coen-de-Jong commented 5 years ago

crash

Tarskin commented 5 years ago

This issue is caused when MassyTools is unable to determine any breakpoints (i.e. where f''(x) == 0), and that is why this was never observed in regular MALDI-TOF-MS data as the mass spectrum windows are much broader there.

A likely fix would be to catch the Exception thrown when a UnivariateSpline can not be fit, and set the ppm and sn to 'None'.

Tarskin commented 4 years ago

@Coen-de-Jong I am just following up on this, to check if this bug was indeed fixed?