Literature Agent Documentation

This page provides a structured overview of available tool functionalities, covering Google Search, PubChem queries, and safety evaluation based on data from OPWC and The Australia Group. For each tool, prompts and corresponding model-generated answers illustrate practical application in chemistry-related contexts. A section on evaluation methodology classifies and analyzes the responses to determine their origin and reliability. This documentation aids users in selecting and applying the appropriate tools for literature and data retrieval tasks.

Documentation Index or back to Homepage

Google web search

Tool Name	Description	Example Prompt	Example Answer
Google Search (General Web Search)	Google	site:iupac.org “nomenclature recommendations” 2023 filetype:pdf	Here are some PDF documents related to IUPAC nomenclature recommendations: Nomenclature of Inorganic Chemistry (IUPAC Recommendations 2005) Link to PDF This document provides comprehensive guidelines on the nomenclature of inorganic chemistry. Principles of Chemical Nomenclature Link to PDF This document outlines the principles of chemical nomenclature, including recommendations from 2008. IUPAC Gold Book Link to PDF This is a PDF rendering of the IUPAC Gold Book, which includes nomenclature, symbols, and units recommended for various chemical contexts. These documents may not be specifically from 2023, but they contain relevant information on IUPAC nomenclature recommendations.

Tool Name

Description

Example Prompt

Example Answer

Google Search (General Web Search)

Google

site:iupac.org “nomenclature recommendations” 2023 filetype:pdf

Here are some PDF documents related to IUPAC nomenclature recommendations:

Nomenclature of Inorganic Chemistry (IUPAC Recommendations 2005)
Link to PDF

This document provides comprehensive guidelines on the nomenclature of inorganic chemistry.


Principles of Chemical Nomenclature

Link to PDF

This document outlines the principles of chemical nomenclature, including recommendations from 2008.


IUPAC Gold Book

Link to PDF
This is a PDF rendering of the IUPAC Gold Book, which includes nomenclature, symbols, and units recommended for various chemical contexts.  

These documents may not be specifically from 2023, but they contain relevant information on IUPAC nomenclature recommendations.

Pubchem

Tool Name	Description	Example Prompt	Example Answer
Pubchem		Give me the computed physico-chemical properties of benzo[a]pyrene (e.g. polar surface area, complexity, heavy atom count).	Here are the computed physico-chemical properties of Benzo[a]pyrene: - Molecular Formula: C20H12 - Polar Surface Area: 0 Å² (Benzo[a]pyrene is a non-polar compound) - Complexity: 367 - Heavy Atom Count: 20 These properties are derived from the structure of Benzo[a]pyrene, which consists of five fused benzene rings, making it a polycyclic aromatic hydrocarbon.

Tool Name

Description

Example Prompt

Example Answer

Pubchem

    Give me the computed physico-chemical properties of benzo[a]pyrene (e.g. polar surface area, complexity, heavy atom count).

    Here are the computed physico-chemical properties of Benzo[a]pyrene:

    - **Molecular Formula**: C20H12
    - **Polar Surface Area**: 0 Å² (Benzo[a]pyrene is a non-polar compound)
    - **Complexity**: 367
    - **Heavy Atom Count**: 20
    
    These properties are derived from the structure of Benzo[a]pyrene, which consists of five fused benzene rings, making it a polycyclic aromatic hydrocarbon.

Safety Checks

Tool Name	Description	Example Prompt	Example Answer
Safety Check	Safety evaluation tools: summary, explosive check, similarity and control‐chem checks.	What are the safety concerns for diethyl ether?	Response: Diethyl ether (CAS 60-29-7) presents several safety concerns: Operator Safety: Health Hazards: Inhalation of vapors can cause headaches, nausea, vomiting, and loss of consciousness. Contact with eyes and skin may lead to irritation and burns. Fire can produce irritating, corrosive, and toxic gases, and vapors may cause dizziness or asphyxiation, especially in confined spaces. Protective Measures: Use personal protective equipment (PPE) such as protective clothing, eye protection, and approved respirators to prevent exposure. GHS Classification: Hazard Statements: It is extremely flammable (H224), harmful if swallowed (H302), and may cause drowsiness or dizziness (H336). Signal Word: Danger Pictograms: Flammability and irritation Precautionary Statements: Includes P210 (keep away from heat/sparks/open flames), P280 (wear protective gloves/protective clothing/eye protection), and P501 (dispose of contents/container in accordance with local regulations). Environmental Risks: Runoff from fire control or dilution water may cause environmental contamination. It can form explosive peroxides when exposed to air and light, especially when evaporation to dryness is attempted. Societal Impact: Diethyl ether can inhibit alcohol dehydrogenase, affecting the metabolism of ethanol and other drugs, which is important for individuals consuming alcohol or on medication. Explosivity: Diethyl ether is not classified as explosive, but it has explosive limits in air and can form explosive peroxides. Controlled Substance Check: Diethyl ether has a high similarity (0.3571) to a controlled chemical, indicating potential regulatory concerns. Overall, diethyl ether requires careful handling due to its flammability, potential health effects, and environmental risks. Proper safety measures and regulatory compliance are essential when working with this chemical.

Tool Name

Description

Example Prompt

Example Answer

Safety Check

Safety evaluation tools: summary, explosive check, similarity and control‐chem checks.

What are the safety concerns for diethyl ether?

Response: Diethyl ether (CAS 60-29-7) presents several safety concerns:
Operator Safety:
Health Hazards: Inhalation of vapors can cause headaches, nausea, vomiting, and loss of consciousness. Contact with eyes and skin may lead to irritation and burns. Fire can produce irritating, corrosive, and toxic gases, and vapors may cause dizziness or asphyxiation, especially in confined spaces.

Protective Measures: Use personal protective equipment (PPE) such as protective clothing, eye protection, and approved respirators to prevent exposure.

GHS Classification:

Hazard Statements: It is extremely flammable (H224), harmful if swallowed (H302), and may cause drowsiness or dizziness (H336).
Signal Word: Danger
Pictograms: Flammability and irritation

Precautionary Statements: Includes P210 (keep away from heat/sparks/open flames), P280 (wear protective gloves/protective clothing/eye protection), and P501 (dispose of contents/container in accordance with local regulations).

Environmental Risks:

Runoff from fire control or dilution water may cause environmental contamination.

It can form explosive peroxides when exposed to air and light, especially when evaporation to dryness is attempted.

Societal Impact:

Diethyl ether can inhibit alcohol dehydrogenase, affecting the metabolism of ethanol and other drugs, which is important for individuals consuming alcohol or on medication.

Explosivity:

Diethyl ether is not classified as explosive, but it has explosive limits in air and can form explosive peroxides.

Controlled Substance Check:

Diethyl ether has a high similarity (0.3571) to a controlled chemical, indicating potential regulatory concerns.
Overall, diethyl ether requires careful handling due to its flammability, potential health effects, and environmental risks. Proper safety measures and regulatory compliance are essential when working with this chemical.

Evaluation of the answers

This table is a classification of the test responses, identifying their likely source and providing detailed reasoning.
It can support evaluation of system precision, tool integration fidelity, and LLM fallback behavior.

Question	Likely Source	Reasoning
1. Safety concerns for diethyl ether	Tool-Generated	Contains highly structured sections with specific technical details (GHS classification codes, CAS number 60-29-7, precise numerical "similarity score" of 0.3571 to controlled substances). Format includes standardized categories like "Operator Safety," "GHS Classification," "Environmental Risks," etc.
2. Chemical hazards of DMSO	Tool-Generated	Similar structured format with technical specificity (exact explosive limits "2.6% to 42.0%", specific GHS codes like P261, P264). Contains precise toxicity metrics like "LD50 values ranging from 12.0 to 17.0 g/kg."
3. Phenol hazards	LLM-Generated	Brief, general response without specific measurements, codes, or structured sections. Lacks the technical formatting pattern seen in tools 1-2. No CAS number or specific GHS classifications.
4. Picric acid explosivity	Tool-Generated	Extremely brief and direct response that appears formulaic: "Yes, [chemical] is classified as explosive." Lacks contextual elaboration an LLM would likely provide.
5. Sodium azide explosion risk	Tool-Generated	Same formulaic pattern: short, definitive statement about explosive classification without elaboration.
6. Acetone peroxide explosivity	Tool-Generated	Contains reference to specific CAS number (17088-37-8) and follows the same pattern of reporting classification status from a database check.
7. Sodium thiopental control status	Tool-Generated	Simple binary response about controlled substance classification without elaboration - characteristic of database lookup.
8. Ephedrine regulation	Tool-Generated	References "similarity check" which suggests a specific algorithm or database comparison method being used.
9. MDA control status	Tool-Generated	Contains the distinctive phrase "based on the similarity check" and the formulaic conclusion "safe to proceed with handling" that appears automated.
10. Nitroglycerin review	Tool-Generated	Returns to the highly structured format with numbered sections and standardized categories. Contains specific classification language that matches earlier tool-generated responses.
11. Chloroform assessment	Tool-Generated	Contains CAS number (67-66-3) and follows the same structured format with standardized safety categories.
12. Red phosphorus evaluation	Tool-Generated	Includes very specific toxicity information ("probable lethal dose of less than 5 mg/kg for a 70 kg person") and standardized sections matching the tool pattern.
13. "Organic peroxide" assessment	Tool-Generated	Response indicates inability to process a vague class name without specific identifiers - suggests a tool that requires precise chemical identifiers (CAS number or SMILES string) to function.
14. Benzyl chloride legality	Incomplete	Response cuts off, unable to determine.