Isotope Enabled

[oscarbranson]

Calibration currently does everything by element name - mass information is stripped out when matching analyte names to SRM rows. This makes it impossible to calibrate individual isotopes. It would be nice to be able to work with individual isotopes, if values are present in the SRM databse.

This should be relatively easy to implement. When matching analytes to SRM compositions, it should perform a 'first pass' match, where it attempts to match all analytes against row names in the SRM table, where isotopes are identified as [mass][name] (e.g. 23Na).

To Do

• Update srm_load_database to look for [Mass][Analyte] name matches and return srmdat and dict of analyte-item links.
• Update srm_id_auto to work with new srmdat format.
• Update calibrate to use analyte names instead of element names.

[oscarbranson]

Changes to calibration functions required to implement this have been made. Needs testing with isotopic data.

[oscarbranson]

#60 brought the capability to specify different denominator elements for different analytes, which is a major step towards this goal.