Irina Oshchepkova
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Articles
Recent activity by Irina Oshchepkova-
ChemSketch: Creating and using custom structure templates
DescriptionIf the structure of a large chemical compound is required several times, it makes sense to create a User Template so that it can be accessed with just one click.SolutionDraw the structu...
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ChemSketch: Drawing polymers with repeating units
DescriptionChemSketch supports drawing polymers using repeating unit notation, which is useful for documenting structures of macromolecules and for communication in reports.SolutionOpen ChemSketch ...
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Percepta: Drawing R‑group Structures in Percepta vs. ChemSketch
DescriptionIn Percepta, R‑groups are represented directly using the R1 label (for example, c1ccccc1[R1]).In ChemSketch, R1 is not recognized as a generic R‑group in SMILES. Instead, use an asterisk...
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ChemSketch: SMILES Compatibility Issues
DescriptionSometimes, when you generate a SMILES code using ChemSketch, other software tools, cheminformatics platforms, or public databases may not recognize or accept the code for structure searc...
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Spectrus: Incorrect reference solvent applied after importing NMR data from vendor format
DescriptionWhen importing NMR data from certain vendor formats, Spectrus may automatically assign the wrong solvent (e.g., DMSO‑d₆ vs CDCl₃). This leads to systematic shift offsets or incorrect lab...
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Spectrus: Peaks are visible in NMR spectrum but cannot be picked or integrated due to incorrect nucleus or experiment type
DescriptionUsers import an NMR dataset into Spectrus and see a spectrum, but peak picking and integral tools appear disabled or do nothing. On inspection, the record may be tagged with the wrong nu...
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Spectrus: Using J-resolved 2D NMR spectra to separate chemical shift and coupling information
DescriptionJ-resolved 2D NMR spectra separate chemical shift (one axis) from scalar coupling (other axis), simplifying analysis of crowded 1H spectra. Spectrus can display and process J-resolved ex...
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Spectrus: Using 2D TOCSY to define spin systems in crowded spectra
DescriptionTOCSY (Total Correlation Spectroscopy) helps identify complete spin systems by showing through-bond correlations across a network of coupled protons. In crowded 1H spectra, this can clar...
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Spectrus: Using NMR spectral overlays with historical lots to verify Sample Identity
DescriptionRe‑manufactured or reformulated materials can be verified by overlaying their NMR spectra with historical reference lots. Spectrus simplifies this overlay and comparison.SolutionImport t...
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Spectrus: Using Solvent Suppression Reference Peaks as an Indicator of Temperature Stability in NMR experiments
DescriptionThe chemical shift of residual solvent peaks can shift slightly with temperature. Repeated measurements of the same sample over time can use these peaks as a rough indicator of temperatu...