Irina Oshchepkova
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Articles
Recent activity by Irina Oshchepkova-
Percepta: Predicting and interpreting skin permeability (logKp)
DescriptionPercepta can estimate skin permeability (logKp), which reflects how readily a compound passes through skin. These predictions are useful in dermal exposure assessment and topical formula...
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Evaluating structural alerts for toxicity
DescriptionSome Percepta toxicity models use structural alerts (toxicophores) to flag potentially problematic substructures. These alerts are qualitative and should be interpreted alongside broader...
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Spectrus: Exact mass search returns no hits when mass tolerance is set too narrow
DescriptionUsers perform an exact mass search in Spectrus (e.g., using IXCR or Search Structure by mass against a local database or formula finder) and get “no hits” even for compounds that are kno...
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Spectrus: Component table is empty even though chromatographic peaks are visible
DescriptionAfter importing and processing an xC/UV/MS dataset, users see chromatographic peaks clearly in TIC or UV traces, but the Component Table (or equivalent) remains empty. This often occurs ...
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Spectrus: Vendor Data Import fails on one workstation but succeeds on others
DescriptionA specific workstation cannot import xC/UV/MS vendor files that import correctly on other machines with the same Spectrus version. The user may see “unknown format”, partial import, or l...
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Spectrus: Evaluating component stability over time using overlayed chromatograms
DescriptionStability studies often generate multiple xC/UV/MS chromatograms for the same sample stored under different conditions or time points. Spectrus overlays help visualize appearance/disappe...
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Spectrus: What to do if a Vendor Dataset always fails during bulk import
DescriptionOccasionally, a particular raw dataset may trigger errors when included in a bulk import, while other files import correctly. This can indicate corruption in the vendor file or edge‑case...
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Spectrus: Best practices for importing large xC/UV/MS datasets without crashes
DescriptionVery large datasets (for example, long xC/UV/MS sequences, or folders with hundreds of raw data files) can stress memory and I/O when imported naively into Spectrus. Adopting a structure...
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Spectrus: Avoiding out‑of‑memory and HDF5 errors when importing large batches of xC/UV/MS files
DescriptionImporting very large numbers of xC/UV/MS vendor files in a single operation can exhaust system resources and trigger low‑level HDF5 or “out of memory” errors in some Spectrus versions. T...
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Spectrus: Handling polarity switching data (positive and negative mode) in xC/MS
DescriptionSome xC/UV/MS methods use polarity switching, producing both positive and negative ion data within one run. Spectrus can separate and analyze these data streams.SolutionImport the xC/UV/...