Summary
Add support for viewing LC/MS (liquid-chromatography / mass-spectrometry) datasets in the
spectra editor, alongside the existing NMR / IR / MS / CV layouts. An LC/MS measurement is
not a single trace but a time-resolved family of spectra: a chromatogram over retention
time, the mass spectrum at each retention time, and (optionally) a UV/Vis detector trace.
The editor should let a user navigate that family — pick a retention time and see the
mass spectrum at that time — and persist their edits through ChemSpectra.
Background / motivation
Today LC/MS data can only be stored, not inspected or processed in the editor. Users need
to read the chromatogram, locate a peak in time, and inspect the mass spectrum at that
retention time the same way they work with any other spectrum (peaks, integrations,
threshold, save). Without this, LC/MS files are opaque in the ELN.
Desired behaviour
- Layout. A dedicated
LC/MS layout that renders the measurement as a multi-graph
view rather than a single trace.
- TIC (chromatogram). Show the total-ion-current chromatogram over retention time
(x-axis in minutes). Support both positive and negative polarity TICs.
- Retention-time selection → MS. When the user clicks or selects a retention time on
the chromatogram, display the mass spectrum (m/z vs intensity) recorded at that time.
Moving the selection updates the MS view.
- UV/Vis detector. When the dataset includes a UV/Vis channel, display it and let the
user choose the wavelength to view.
- Editing parity. Within the LC/MS layout the standard tools work on the active
trace: peak add/remove, integration, threshold, and decimal-precision control.
- Input formats. Parse LC/MS data from JCAMP, including Agilent ChemStation exports
(TIC, m/z pages, UV/Vis). Polarity (pos/neg) and detector type are taken from the data.
- Persistence. Edits (peaks, integrations, selected wavelength/page) survive
save/reload through ChemSpectra.
Acceptance criteria
Notes / references
Summary
Add support for viewing LC/MS (liquid-chromatography / mass-spectrometry) datasets in the
spectra editor, alongside the existing NMR / IR / MS / CV layouts. An LC/MS measurement is
not a single trace but a time-resolved family of spectra: a chromatogram over retention
time, the mass spectrum at each retention time, and (optionally) a UV/Vis detector trace.
The editor should let a user navigate that family — pick a retention time and see the
mass spectrum at that time — and persist their edits through ChemSpectra.
Background / motivation
Today LC/MS data can only be stored, not inspected or processed in the editor. Users need
to read the chromatogram, locate a peak in time, and inspect the mass spectrum at that
retention time the same way they work with any other spectrum (peaks, integrations,
threshold, save). Without this, LC/MS files are opaque in the ELN.
Desired behaviour
LC/MSlayout that renders the measurement as a multi-graphview rather than a single trace.
(x-axis in minutes). Support both positive and negative polarity TICs.
the chromatogram, display the mass spectrum (m/z vs intensity) recorded at that time.
Moving the selection updates the MS view.
user choose the wavelength to view.
trace: peak add/remove, integration, threshold, and decimal-precision control.
(TIC, m/z pages, UV/Vis). Polarity (pos/neg) and detector type are taken from the data.
save/reload through ChemSpectra.
Acceptance criteria
not from trace ordering).
current-density all unchanged for non-LC/MS spectra).
Notes / references
Closes #254).