Chemists

Analytical Chemistry

Chemical analysis and quantification techniques

Expert-level inorganic chemistry knowledge. Use when working with coordination chemistry, transition metals, crystal field theory, organometallics, main group chemistry, solid state chemistry, acid-base theory, or inorganic reaction mechanisms. Also use when the user mentions 'coordination complex', 'ligand', 'crystal field', 'transition metal', 'oxidation state', 'organometallic', 'Lewis acid', 'VSEPR', 'symmetry', 'point group', 'solid state', or 'catalysis'.

Medicinal Chemistry Expert

Expert-level medicinal chemistry knowledge. Use when working with drug design, structure-activity relationships, ADMET properties, pharmacophores, lead optimization, target identification, drug metabolism, or pharmaceutical development. Also use when the user mentions 'SAR', 'drug design', 'pharmacophore', 'ADMET', 'lead compound', 'hit to lead', 'drug metabolism', 'bioavailability', 'selectivity', 'binding affinity', 'scaffold hopping', or 'bioisostere'.

Environmental Chemistry

Study of chemical processes in the environment, pollution, green chemistry, and sustainability

Chemical

Chemistry fundamentals and applications

Inorganic Chemistry

Study of inorganic compounds, coordination chemistry, organometallics, and transition metal chemistry

Spectroscopy Expert

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'.

Thermochemistry Expert

Expert-level thermochemistry knowledge. Use when working with enthalpy, calorimetry, Hess's law, bond energies, heat of formation, heat of combustion, heat capacity, thermodynamic cycles, or reaction energetics. Also use when the user mentions 'enthalpy', 'Hess law', 'calorimetry', 'heat of formation', 'heat of combustion', 'bond energy', 'specific heat', 'calorimeter', 'endothermic', 'exothermic', 'standard state', or 'thermodynamic cycle'.

Green Chemistry Expert

Expert-level green chemistry knowledge. Use when working with sustainable synthesis, atom economy, solvent selection, catalysis, renewable feedstocks, waste reduction, life cycle assessment, or the 12 principles of green chemistry. Also use when the user mentions 'atom economy', 'E-factor', 'green solvent', 'catalysis', 'renewable feedstock', 'waste minimization', 'sustainable chemistry', 'life cycle assessment', 'PMI', 'solvent selection guide', or 'benign by design'.

Interpret Uv Vis Spectrum

Systematically interpret ultraviolet-visible absorption spectra to identify chromophores, classify electronic transitions, apply Woodward-Fieser rules for conjugated systems, and perform quantitative analysis using the Beer-Lambert law.

Wellness & Health

Hydrogen Energy Expert

Expert-level hydrogen energy covering production methods, storage, fuel cells, hydrogen economy, safety, and the role of hydrogen in decarbonization.

Electrochemistry Expert

Expert-level electrochemistry knowledge. Use when working with electrochemical cells, electrode potentials, Nernst equation, electrolysis, batteries, fuel cells, corrosion, electroplating, or electroanalytical methods. Also use when the user mentions 'galvanic cell', 'electrolytic cell', 'electrode potential', 'Nernst equation', 'overpotential', 'Butler-Volmer', 'battery', 'fuel cell', 'corrosion', 'electroplating', 'cyclic voltammetry', or 'impedance spectroscopy'.

Biochemists and Biophysicists

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Chemists

Mathematicians

Exercise Trainers and Group Fitness Instructors

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Mining and Geological Engineers, Including Mining Safety Engineers

Atmospheric, Earth, Marine, and Space Sciences Teachers, Postsecondary

Kindergarten Teachers, Except Special Education

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Food Scientists and Technologists

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View all occupations

Chemists

Biochemists and Biophysicists

Mathematicians

Exercise Trainers and Group Fitness Instructors

Medical Scientists, Except Epidemiologists

Physicists

Tutors

Career/Technical Education Teachers, Postsecondary

Environmental Scientists and Specialists, Including Health

Philosophy and Religion Teachers, Postsecondary

Anthropology and Archeology Teachers, Postsecondary

English Language and Literature Teachers, Postsecondary

Microbiologists

Mathematical Science Teachers, Postsecondary

Operations Research Analysts

Materials Scientists

Elementary School Teachers, Except Special Education

Political Scientists

Sociology Teachers, Postsecondary

Epidemiologists

Foreign Language and Literature Teachers, Postsecondary

Education Teachers, Postsecondary

Adult Basic Education, Adult Secondary Education, and English as a Second Language Instructors

Sociologists

Economics Teachers, Postsecondary

Survey Researchers

Clinical and Counseling Psychologists

Educational, Guidance, and Career Counselors and Advisors

Recreation Workers

Self-Enrichment Teachers

Health Specialties Teachers, Postsecondary

Engineering Teachers, Postsecondary

History Teachers, Postsecondary

Zoologists and Wildlife Biologists

Farmworkers and Laborers, Crop, Nursery, and Greenhouse

Geographers

Teaching Assistants, Postsecondary

Childcare Workers

Social Science Research Assistants

Anthropologists and Archeologists

Astronomers

Business Teachers, Postsecondary

Secondary School Teachers, Except Special and Career/Technical Education

Athletes and Sports Competitors

Physics Teachers, Postsecondary

Geoscientists, Except Hydrologists and Geographers

Animal Caretakers

Biological Science Teachers, Postsecondary

Psychology Teachers, Postsecondary

Agricultural Inspectors

Communications Teachers, Postsecondary

Political Science Teachers, Postsecondary

Coaches and Scouts

Industrial-Organizational Psychologists

Animal Trainers

Historians

Preschool Teachers, Except Special Education

Middle School Teachers, Except Special and Career/Technical Education

Health Education Specialists

Chemistry Teachers, Postsecondary

Recreation and Fitness Studies Teachers, Postsecondary

Landscaping and Groundskeeping Workers

Soil and Plant Scientists

Law Teachers, Postsecondary

Special Education Teachers, Secondary School

Mining and Geological Engineers, Including Mining Safety Engineers

Atmospheric, Earth, Marine, and Space Sciences Teachers, Postsecondary

Kindergarten Teachers, Except Special Education

Farmworkers, Farm, Ranch, and Aquacultural Animals

Conservation Scientists

Food Scientists and Technologists

Chemical Technicians

Surveying and Mapping Technicians

Career/Technical Education Teachers, Secondary School

Animal Scientists

Animal Breeders

Umpires, Referees, and Other Sports Officials

Career/Technical Education Teachers, Middle School

Hydrologists

Urban and Regional Planners

Veterinary Assistants and Laboratory Animal Caretakers

Fishing and Hunting Workers

Nuclear Technicians

Teaching Assistants, Preschool, Elementary, Middle, and Secondary School, Except Special Education

Environmental Science and Protection Technicians, Including Health

Catalyst Design Agent v1.0.0

Organometallic catalyst recommendation and novel ligand design for drug synthesis reactions. Recommends catalysts (Pd, Ru, Rh, Ir, Ni, Cu, Zr, Fe) for reaction types (Suzuki, Heck, Buchwald-Hartwig, metathesis, hydrogenation, click, etc.) from curated database with scoring. Designs novel ligand variants via RDKit (steric, electronic, bioisosteric modifications). Chains from chemistry-query/retrosynthesis (receives reaction type + substrate) and feeds into IP Expansion (novel ligands as patentable inventions). Triggers on catalyst, ligand, organometallic, cross-coupling catalyst, reaction conditions, catalyst selection, ligand design, cone angle, bite angle, phosphine, NHC, palladium catalyst, ruthenium catalyst.

dvcrn3

Chemistry Query Agent v1.4.0

Chemistry agent skill for PubChem API queries (compound info/properties, structures/SMILES/images, synthesis routes/references) + RDKit cheminformatics (SMILES to molecule props/logP/TPSA, 2D PNG/SVG viz, Morgan fingerprints, retrosynthesis/BRICS disconnects, multi-step synth planning). Use for chemistry tasks involving compounds, molecules, structures, PubChem data, RDKit analysis, SMILES processing, synthesis routes, retrosynthesis, reaction simulation. Triggers on chemistry, compounds, molecules, chemical data/properties, PubChem, RDKit, SMILES, structures, synthesis, reactions, retrosynthesis, synth plan/route.

dvcrn3

Lab Tools

Chemical Storage Sorter

Sort chemicals by compatibility for safe laboratory storage. Prevents dangerous reactions by segregating incompatible chemicals (acids, bases, oxidizers, flammables) and provides storage recommendations compliant with safety regulations.

dvcrn3

RDKit Cheminformatics Toolkit

Cheminformatics toolkit for fine-grained molecular control. SMILES/SDF parsing, descriptors (MW, LogP, TPSA), fingerprints, substructure search, 2D/3D generation, similarity, reactions. For standard workflows with simpler interface, use datamol (wrapper around RDKit). Use rdkit for advanced control, custom sanitization, specialized algorithms.

gabrielmoreira3

Chembl Database

Query ChEMBL bioactive molecules and drug discovery data. Search compounds by structure/properties, retrieve bioactivity data (IC50, Ki), find inhibitors, perform SAR studies, for medicinal chemistry.

Medchem

Medicinal chemistry filters. Apply drug-likeness rules (Lipinski, Veber), PAINS filters, structural alerts, complexity metrics, for compound prioritization and library filtering.

Pubchem Database

Query PubChem via PUG-REST API/PubChemPy (110M+ compounds). Search by name/CID/SMILES, retrieve properties, similarity/substructure searches, bioactivity, for cheminformatics.

Rowan: Cloud-Based Quantum Chemistry Platform

Cloud-based quantum chemistry platform with Python API. Preferred for computational chemistry workflows including pKa prediction, geometry optimization, conformer searching, molecular property calculations, protein-ligand docking (AutoDock Vina), and AI protein cofolding (Chai-1, Boltz-1/2). Use when tasks involve quantum chemistry calculations, molecular property prediction, DFT or semiempirical methods, neural network potentials (AIMNet2), protein-ligand binding predictions, or automated computational chemistry pipelines. Provides cloud compute resources with no local setup required.

Medchem

Medicinal chemistry filters. Apply drug-likeness rules (Lipinski, Veber), PAINS filters, structural alerts, complexity metrics, for compound prioritization and library filtering.

gabrielmoreira3

Chem Nmr Analysis

Scripts for Wasserstein deconvolution of 1H NMR mixture spectra against reference spectra, reaction product prediction, time-series kinetics, and spectral plotting.

jdsanc3

Chem Nmr Predict

Predict 1H NMR spectra from SMILES strings via NMRdb.org SPINUS neural network prediction and nmrsim quantum mechanical spin simulation.

jdsanc3

Pubchem Database

Query PubChem via PUG-REST API/PubChemPy (110M+ compounds). Search by name/CID/SMILES, retrieve properties, similarity/substructure searches, bioactivity, for cheminformatics.

gabrielmoreira3

Chemistry Rdkit

Computational chemistry with RDKit for molecular analysis, descriptors, fingerprints, and substructure search. Use when working with SMILES, drug discovery, or cheminformatics tasks.

Chen-XueWen2

Debugging

Interpret Chromatogram

Interpret a chromatogram from GC or HPLC analysis: verify system suitability parameters, identify peaks by retention time and spectral matching, perform accurate peak integration, calculate chromatographic figures of merit, and assess overall peak quality for reliable quantitation.

Matchms

Compare mass spectra and identify unknown compounds by spectral library searching with matchms. Use when: user wants to match MS/MS spectra against a library, compute spectral similarity scores, identify an unknown compound from its spectrum, or process MGF/MSP spectral files. Triggers: spectral library search, MS/MS matching, identify unknown compound, cosine similarity score, modified cosine, spectral matching, MGF file, MSP file, GNPS library, MassBank, compound identification from spectra, tandem MS matching.

dailycafi2

Machine Learning

Develop Gc Method

Develop a gas chromatography method from scratch: define analytical objectives, select column chemistry, optimize temperature programming, choose carrier gas and detector, and validate initial system performance for target analytes in a given matrix.

Lab Tools

Validate an Analytical Method

Validate a chromatographic analytical method per ICH Q2(R2) guidelines: define the validation scope by method category, establish specificity through forced degradation, determine linearity and range, assess accuracy and precision, and establish detection limits and robustness for regulatory submission.

Polymer Chemistry

Study of macromolecules, polymerization mechanisms, polymer properties, and applications