Summary
All 2149 files in the MTBLS688 accession (a 76-species medicinal
plant extract LC-MS survey, IT-TOF instrument) lack the LSS Raw Data
top-level CFBF storage entirely - not present-but-empty like every
other IT-TOF file in the corpus (MTBLS432, PXD025121, PXD020792),
just absent from the directory listing outright.
Found incidentally while widening the corpus for #20 (see CORPUS.md
Limitations and the corpus note at the top of
docs/format/04-lcd-chromatogram-pda.md).
A smaller, possibly-related data point: 1 of 20 MTBLS14423 files also
has no LSS Raw Data storage (the other 19 have it present but empty);
that study also cross-references a non-Shimadzu instrument for part of
its method, so that one file may be mislabeled or differently-sourced
rather than the same phenomenon.
Why this matters
crates/openszraw's current reader logic doesn't check for
LSS Raw Data's presence at all (PDA/LSS support isn't wired in yet,
see #2), so this doesn't break anything today. But once #2 lands
decode support, the reader will need to treat a missing LSS Raw Data
storage as a distinct, valid case (no chromatogram data available) -
not an error - and it's worth understanding why an entire accession's
worth of IT-TOF files omit it, in case it correlates with a
LabSolutions version, acquisition-software setting, or instrument
firmware revision that's independently useful to document.
What to try
- Compare
File Property/File Property Original or other
version/metadata streams between MTBLS688 and the existing IT-TOF
accessions (MTBLS432, PXD025121, PXD020792) for anything that
correlates with the missing storage (LabSolutions version string,
acquisition date, method template).
- Check whether
MTBLS688's files share some other structural
difference already noticed but not investigated (e.g. absent
PDA 3D Raw Data too, or a different set of top-level storages
overall) - a quick olefile top-level listdir() diff against a
known-good IT-TOF file would answer this fast.
Constraints
Clean-room only, per CONTRIBUTING.md: public dataset sources and the
existing local corpus only, no vendor software or SDKs.
Done means
A documented, evidence-based explanation for why these files omit
LSS Raw Data (version/setting/instrument-driven, or genuinely
unexplained after a real attempt), recorded in
docs/format/04-lcd-chromatogram-pda.md or docs/format/01-ole2-container.md
as appropriate, plus a note on what the reader should do when the
storage is absent versus empty once #2 wires in LSS support.
Summary
All 2149 files in the
MTBLS688accession (a 76-species medicinalplant extract LC-MS survey, IT-TOF instrument) lack the
LSS Raw Datatop-level CFBF storage entirely - not present-but-empty like every
other IT-TOF file in the corpus (
MTBLS432,PXD025121,PXD020792),just absent from the directory listing outright.
Found incidentally while widening the corpus for #20 (see
CORPUS.mdLimitations and the corpus note at the top of
docs/format/04-lcd-chromatogram-pda.md).A smaller, possibly-related data point: 1 of 20
MTBLS14423files alsohas no
LSS Raw Datastorage (the other 19 have it present but empty);that study also cross-references a non-Shimadzu instrument for part of
its method, so that one file may be mislabeled or differently-sourced
rather than the same phenomenon.
Why this matters
crates/openszraw's current reader logic doesn't check forLSS Raw Data's presence at all (PDA/LSS support isn't wired in yet,see #2), so this doesn't break anything today. But once #2 lands
decode support, the reader will need to treat a missing
LSS Raw Datastorage as a distinct, valid case (no chromatogram data available) -
not an error - and it's worth understanding why an entire accession's
worth of IT-TOF files omit it, in case it correlates with a
LabSolutions version, acquisition-software setting, or instrument
firmware revision that's independently useful to document.
What to try
File Property/File Property Originalor otherversion/metadata streams between
MTBLS688and the existing IT-TOFaccessions (
MTBLS432,PXD025121,PXD020792) for anything thatcorrelates with the missing storage (LabSolutions version string,
acquisition date, method template).
MTBLS688's files share some other structuraldifference already noticed but not investigated (e.g. absent
PDA 3D Raw Datatoo, or a different set of top-level storagesoverall) - a quick
olefiletop-levellistdir()diff against aknown-good IT-TOF file would answer this fast.
Constraints
Clean-room only, per
CONTRIBUTING.md: public dataset sources and theexisting local corpus only, no vendor software or SDKs.
Done means
A documented, evidence-based explanation for why these files omit
LSS Raw Data(version/setting/instrument-driven, or genuinelyunexplained after a real attempt), recorded in
docs/format/04-lcd-chromatogram-pda.mdordocs/format/01-ole2-container.mdas appropriate, plus a note on what the reader should do when the
storage is absent versus empty once #2 wires in LSS support.