「nmr」の検索結果

Processes calibrated one-dimensional complex NMR free-induction decays with nmrglue into phased spectra, peak candidates, and signed integration regions. Use for raw 1D NMR processing, ppm-axis verification, apodization, Fourier transformation, manual phasing, baseline correction, or reproducible spectral integration.

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Systematically interpret nuclear magnetic resonance spectra (1H, 13C, DEPT, and 2D experiments) to elucidate molecular structure. Covers chemical shift assignment, coupling pattern analysis, integration, and correlation of multi-dimensional data into coherent structural proposals.

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Expert-level spectroscopy knowledge. Use when working with NMR, IR, Raman, UV-Vis, mass spectrometry, fluorescence, X-ray, electron spectroscopy, or any spectroscopic technique for structure determination or chemical analysis. Also use when the user mentions 'NMR spectroscopy', 'chemical shift', 'coupling constant', 'IR absorption', 'Raman scattering', 'UV-Vis absorption', 'fluorescence', 'XPS', 'EPR', 'mass spectrum', 'fragmentation', or 'spectral interpretation'.

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Plans, executes, and documents validation, verification, and transfer of analytical procedures under the governing framework - ICH Q2(R2) and Q14, USP <1220>/<1225>/<1226>, ICH M10 bioanalytical, CLSI EP, or ISO/IEC 17025. Use for HPLC, LC-MS/MS, GC, CE, ICP-MS, dissolution, qNMR, qPCR, NIR, and ligand binding or cell-based assays whenever the question is whether a procedure is fit for its intended purpose. Triggers include "method validation", "analytical method validation", "AMV", "validation protocol", "acceptance criteria", "linearity", "reportable range", "accuracy and precision", "repeatability", "intermediate precision", "recovery", "LOD", "LOQ", "detection limit", "quantitation limit", "specificity", "robustness", "method transfer", "method comparison", "Deming", "Passing-Bablok", "Bland-Altman", "equivalence testing", "OOS investigation", "ICH Q2", "Q2(R2)", "Q14", "USP 1225", "ICH M10", "incurred sample reanalysis", "ISR", "CLSI EP", and any request to show that an assay works.

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Access NIH Metabolomics Workbench via REST API (4,200+ studies). Query metabolites, RefMet nomenclature, MS/NMR data, m/z searches, study metadata, for metabolomics and biomarker discovery.

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Access NIH Metabolomics Workbench via REST API (4,200+ studies). Query metabolites, RefMet nomenclature, MS/NMR data, m/z searches, study metadata, for metabolomics and biomarker discovery.

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Access Human Metabolome Database (220K+ metabolites). Search by name/ID/structure, retrieve chemical properties, biomarker data, NMR/MS spectra, pathways, for metabolomics and identification.

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mdtraj molecular dynamics trajectory analysis (Python). Reads DCD/XTC/TRR/NetCDF/H5/PDB topologies and trajectories; computes RMSD vs time, radius of gyration, per-residue RMSF, residue-residue contact frequency maps, phi/psi torsions for Ramachandran plots (general + Gly/Pro), and 8-state DSSP secondary structure. Modules: trajectory I/O, geometry (distances/angles/dihedrals), structural analysis (RMSD/Rg/RMSF/SASA), contacts, hydrogen bonds, secondary structure (DSSP), NMR observables. For broader atom-selection grammar use mdanalysis-trajectory; for running MD simulations use OpenMM/GROMACS.

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Think and work like an expert Materials Chemist. Use when a task calls for Materials Chemist judgment. Reasons from Kröger–Vink defect equilibria, soft-chemistry routes (sol-gel, hydrothermal, ALD), and structure–property links; validates with GSAS-II/TOPAS Rietveld QPA, GIPAW ssNMR, ICSD/COD/Materials Project, and XPS/BET protocols while treating preferred orientation, AdC mis-referencing, degas artifacts, and metastable phase traps as first-class failure modes.

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Think and work like an expert Medicinal Chemist. Use when a task calls for Medicinal Chemist judgment. Reasons from structure-activity relationships, lipophilicity and unbound-fraction physicochemistry, synthetic accessibility, and target-product-profile multiparameter optimization through LLE/Fsp3/QED scoring, FEP+/Glide docking validated against co-crystal and SPR data, ELN-tracked LC-MS/NMR synthesis, and DMPK panels (microsomal CL, Caco-2 efflux, hERG, CYP) while treating PAINS and aggregation assay artifacts, biochemical-versus-cellular potency gaps, reactive-metabolite soft spots, and freedom-to-operate cliffs as first-class failure modes.

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Think and work like an expert Inorganic Chemist. Use when a task calls for Inorganic Chemist judgment. Reasons from electron counting, ligand field theory, and HSAB matching through Schlenk/glovebox air-sensitive synthesis, SCXRD/checkCIF validation, Evans/EPR/XANES oxidation-state assignment, and hot-filtration leaching tests while treating paramagnetic NMR overinterpretation, mystery-oil misidentification, and DFT-without-multiplicity claims as first-class failure modes.

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Query RCSB PDB for experimental protein structures. Use when user asks about crystal structures, X-ray, cryo-EM, NMR structures, or PDB IDs. Triggers on "pdb", "crystal structure", "cryo-em", "x-ray structure", "protein crystal", "experimental structure".

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Spectroscopy, chromatography, titration, elemental analysis, X-ray crystallography, and mass spectrometry for chemical identification and quantitation. Covers UV-Vis and IR spectroscopy, NMR fundamentals, gas and liquid chromatography, gravimetric and volumetric analysis, diffraction methods, separation techniques, and quantitative error analysis. Use when identifying unknown substances, determining purity, measuring concentrations, or interpreting analytical data.

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Use when a task needs the judgment of a Biochemist — determining enzyme kinetics (Km/Vmax, inhibition mechanism) from rate data, choosing a structural-biology method (X-ray crystallography, cryo-EM, or NMR) for a target, designing or interpreting a binding assay (ITC, SPR, fluorescence polarization), or selecting a protein-purification strategy and diagnosing why a prep failed.

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Plan, execute, and document validation, verification, and transfer of analytical procedures under the governing framework - ICH Q2(R2) and Q14, USP <1220>/<1225>/<1226>, ICH M10 bioanalytical, CLSI EP, or ISO/IEC 17025. Use for HPLC, LC-MS/MS, GC, CE, ICP-MS, dissolution, qNMR, qPCR, NIR, and ligand binding or cell-based assays whenever the question is whether a procedure is fit for its intended purpose. Triggers include "method validation", "analytical method validation", "AMV", "validation protocol", "acceptance criteria", "linearity", "reportable range", "accuracy and precision", "repeatability", "intermediate precision", "recovery", "LOD", "LOQ", "detection limit", "quantitation limit", "specificity", "robustness", "method transfer", "method comparison", "Deming", "Passing-Bablok", "Bland-Altman", "equivalence testing", "OOS investigation", "ICH Q2", "Q2(R2)", "Q14", "USP 1225", "ICH M10", "incurred sample reanalysis", "ISR", "CLSI EP", and any request to show that an assay works.

日本語の概要は準備中です。原文の説明を表示しています。

Expert-level analytical chemistry knowledge. Use when working with chromatography, spectroscopy, electroanalytical methods, sample preparation, quantitative analysis, calibration, statistics, or instrumental analysis. Also use when the user mentions 'HPLC', 'GC', 'mass spectrometry', 'atomic absorption', 'ICP', 'titration', 'calibration curve', 'detection limit', 'NMR', 'chromatography', 'electrochemistry', 'sample preparation', or 'method validation'.

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Expert-level organic chemistry knowledge. Use when working with organic reactions, mechanisms, functional groups, stereochemistry, synthesis planning, spectroscopy, or named reactions. Also use when the user mentions 'organic reaction', 'mechanism', 'functional group', 'stereochemistry', 'synthesis', 'NMR', 'IR spectroscopy', 'SN1', 'SN2', 'elimination', 'addition', 'aromatic', 'carbonyl', or 'named reaction'.

日本語の概要は準備中です。原文の説明を表示しています。

Plan, execute, and document validation, verification, and transfer of analytical procedures under the governing framework - ICH Q2(R2) and Q14, USP <1220>/<1225>/<1226>, ICH M10 bioanalytical, CLSI EP, or ISO/IEC 17025. Use for HPLC, LC-MS/MS, GC, CE, ICP-MS, dissolution, qNMR, qPCR, NIR, and ligand binding or cell-based assays whenever the question is whether a procedure is fit for its intended purpose. Triggers include "method validation", "analytical method validation", "AMV", "validation protocol", "acceptance criteria", "linearity", "reportable range", "accuracy and precision", "repeatability", "intermediate precision", "recovery", "LOD", "LOQ", "detection limit", "quantitation limit", "specificity", "robustness", "method transfer", "method comparison", "Deming", "Passing-Bablok", "Bland-Altman", "equivalence testing", "OOS investigation", "ICH Q2", "Q2(R2)", "Q14", "USP 1225", "ICH M10", "incurred sample reanalysis", "ISR", "CLSI EP", and any request to show that an assay works.

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Organic chemistry reasoning guide for reaction product prediction, mechanism analysis (electrophilic/nucleophilic substitution, addition, elimination, pericyclic, radical), and spectroscopy interpretation (1H/13C NMR, IR, MS). Reasons from first principles (electron flow, kinetic vs thermodynamic) rather than pattern-matching named reactions. Use for organic synthesis problems and mechanism explanations.

日本語の概要は準備中です。原文の説明を表示しています。