Irina Oshchepkova
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Articles
Recent activity by Irina Oshchepkova-
Spectrus: Differences in peak areas between TIC and Individual Ion Traces
DescriptionIn xC/UV/MS data, the total ion chromatogram (TIC) and extracted ion chromatograms (XICs) are based on different signal definitions:TIC integrates intensity over all m/z values at each t...
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Spectrus: Baseline correction and noise reduction in UV/Vis spectra
DescriptionRaw UV/Vis spectra can contain baseline offsets, slopes, and noise that interfere with peak interpretation. Spectrus provides tools for baseline correction and smoothing to improve data ...
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Spectrus: Differentiating isobaric compounds using MS/MS in Spectrus
DescriptionIsobaric compounds (same nominal mass) can produce overlapping parent peaks in MS. MS/MS fragmentation patterns, however, can often distinguish between them. Spectrus supports viewing an...
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Spectrus: Using extracted ion chromatograms (XIC) to clarify overlapping peaks
DescriptionIn complex xC/UV/MS data, chromatographic peaks may overlap in the total ion chromatogram (TIC). Extracted ion chromatograms (XIC) for specific m/z values help separate signals from diff...
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Percepta: Using predicted pKa and logD to support chromatography method development
DescriptionAcid‑base properties and ionization (pKa, logD vs pH) strongly influence retention in LC. Percepta predictions can guide selection of mobile phase pH and conditions before or alongside e...
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Percepta: Interpreting predicted aqueous solubility vs experimental variability
DescriptionPredicted aqueous solubility values (e.g., logS) come with inherent uncertainty due to limited and variable experimental data. Differences between prediction and experiment should be con...
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Percepta: Handling salts and mixtures in property predictions
DescriptionProperty predictions typically apply to the neutral or a single defined form of a compound. Inputting salts or mixtures (e.g., hydrochloride forms, solvates) can complicate predictions a...
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Percepta: Comparing predicted and experimental values in one view
DescriptionWhen experimental data are available, users may want to compare Percepta predictions to measured values for calibration or model evaluation.SolutionPrepare a data table including:Structu...
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Katalyst: “No experiments found” in Katalyst search – common causes and fixes
DescriptionA user uses Katalyst’s search or experiment list filters (by ID, title, project, or date) and sees “no experiments found”.The experiment is known to exist and is visible to other users (...
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Katalyst: Finalizing and Reopening Experiments Workflows
DescriptionFinalized experiments in Katalyst indicate that all work on the experiment has been completed and no further modifications are anticipated. Once an experiment is finalized, it can no lon...