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Display LCMS data #254

Description

@Nicolass67

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

  1. Layout. A dedicated LC/MS layout that renders the measurement as a multi-graph
    view rather than a single trace.
  2. TIC (chromatogram). Show the total-ion-current chromatogram over retention time
    (x-axis in minutes). Support both positive and negative polarity TICs.
  3. 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.
  4. UV/Vis detector. When the dataset includes a UV/Vis channel, display it and let the
    user choose the wavelength to view.
  5. Editing parity. Within the LC/MS layout the standard tools work on the active
    trace: peak add/remove, integration, threshold, and decimal-precision control.
  6. 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.
  7. Persistence. Edits (peaks, integrations, selected wavelength/page) survive
    save/reload through ChemSpectra.

Acceptance criteria

  • Opening an LC/MS dataset shows the chromatogram plus a linked MS view.
  • Selecting a retention time updates the MS view to that time's spectrum.
  • Positive and negative TICs are distinguished correctly (polarity comes from the data,
    not from trace ordering).
  • UV/Vis channel is viewable with a wavelength selector when present.
  • Peaks / integrations / threshold behave on LC/MS traces and round-trip through save.
  • ChemStation JCAMP exports load without dropping pages.
  • No regression to the NMR / IR / MS / CV layouts (peak-add, integration math, CV
    current-density all unchanged for non-LC/MS spectra).

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