learningmatter-mit
Im Registry indexiert
chem-db-spectra
Search and download experimental InfraRed (IR), Mass spectra, and UV-Vis spectra data (JCAMP-DX format) for molecules.
Übersicht
Search and download experimental InfraRed (IR), Mass spectra, and UV-Vis spectra data (JCAMP-DX format) for molecules.
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chem-db-spectra
Goal
To query experimental molecular spectra—such as Infrared (IR), Mass Spectrometry, and UV-Vis—from standard experimental databases like the NIST Chemistry WebBook for baseline comparison against properties computed via MLIPs or DFT.
Instructions
Step 1. Query Spectra Data
Use the query_spectra.py script to fetch available spectrographic data for a given chemical formula. The script automatically searches the NIST Chemistry WebBook, resolves the compound, and downloads all available JCAMP-DX (.jdx) formatted spectra into the specified directory.
# Env: base-agent
python .agents/skills/chem-db-spectra/scripts/query_spectra.py <formula> <output_dir> [--type {IR,Mass,UVVis,All}]
Parameters:
formula: The chemical formula to query (e.g.,CH4,C2H6O).output_dir: The directory path to save the downloaded JCAMP-DX (.jdx) spectrum files.--type: Filter the spectrum type to download (options:IR,Mass,UVVis,All). Default isAll.
Constraints
- Environments: The scripts require the
base-agentConda environment. - Spectrum Format: Output data is universally saved in JCAMP-DX (
.jdx) standard format. You must use appropriate spectroscopic python package (e.g.,jcamp) if you need to parse it back into numpy arrays. - Scraping Dependability: This script utilizes HTML scraping (
beautifulsoup4). If the NIST WebBook layout changes in the future, the selectors may need to be updated.
References
- Linstrom, P.J. and Mallard, W.G., Eds., NIST Chemistry WebBook, NIST Standard Reference Database Number 69, National Institute of Standards and Technology, Gaithersburg MD. URL
- JCAMP-DX for Infrared, Raman, and Related Data. URL
Author: Bowen Deng Contact: GitHub @learningmatter-mit
Dateimetadaten
name: chem-db-spectra description: Search and download experimental InfraRed (IR), Mass spectra, and UV-Vis spectra data (JCAMP-DX format) for molecules. category: chemistry
Originaltext anzeigen
---
name: chem-db-spectra
description: Search and download experimental InfraRed (IR), Mass spectra, and UV-Vis spectra data (JCAMP-DX format) for molecules.
category: chemistry
---
# chem-db-spectra
## Goal
To query experimental molecular spectra—such as Infrared (IR), Mass Spectrometry, and UV-Vis—from standard experimental databases like the NIST Chemistry WebBook for baseline comparison against properties computed via MLIPs or DFT.
## Instructions
### Step 1. Query Spectra Data
Use the `query_spectra.py` script to fetch available spectrographic data for a given chemical formula. The script automatically searches the NIST Chemistry WebBook, resolves the compound, and downloads all available JCAMP-DX (`.jdx`) formatted spectra into the specified directory.
```bash
# Env: base-agent
python .agents/skills/chem-db-spectra/scripts/query_spectra.py <formula> <output_dir> [--type {IR,Mass,UVVis,All}]
```
Parameters:
- `formula`: The chemical formula to query (e.g., `CH4`, `C2H6O`).
- `output_dir`: The directory path to save the downloaded JCAMP-DX (`.jdx`) spectrum files.
- `--type`: Filter the spectrum type to download (options: `IR`, `Mass`, `UVVis`, `All`). Default is `All`.
## Constraints
- **Environments**: The scripts require the `base-agent` Conda environment.
- **Spectrum Format**: Output data is universally saved in JCAMP-DX (`.jdx`) standard format. You must use appropriate spectroscopic python package (e.g., `jcamp`) if you need to parse it back into numpy arrays.
- **Scraping Dependability**: This script utilizes HTML scraping (`beautifulsoup4`). If the NIST WebBook layout changes in the future, the selectors may need to be updated.
## References
- Linstrom, P.J. and Mallard, W.G., Eds., *NIST Chemistry WebBook, NIST Standard Reference Database Number 69*, National Institute of Standards and Technology, Gaithersburg MD. [URL](https://webbook.nist.gov)
- JCAMP-DX for Infrared, Raman, and Related Data. [URL](https://jcamp-dx.org)
---
**Author:** Bowen Deng
**Contact:** [GitHub @learningmatter-mit](https://github.com/learningmatter-mit)
Quelle prüfen
Preis und Betriebskosten
- Skill beziehen
- Preis unbestätigt
- Ausführen
- Anforderungen unbestätigt. Agenten-, API- und Dienstkosten an der Quelle prüfen.
- Lizenz
- MIT
- Preis unbestätigt
- Der Preis ist noch nicht bestätigt. Vorhandene Quell- und Installationslinks bleiben verfügbar.
Kostenloser Bezug bedeutet nicht kostenlosen Betrieb. Preise sind keine Sicherheitsbewertung. Preisinformation einreichen →
Skill-Quelle erfasst
Ein Anleitungspfad ist erfasst. Das ist kein Ausführungstest und keine Sicherheits- oder Kompatibilitätsgarantie.
Vor Installation prüfen: Automatische Installation vermeiden
Lizenz: MIT
- Dependency or permission surface needs review
- Permission surface may require sandboxing
- Financial research output is not financial advice; require human review before any live investment decision
- The script excerpt is truncated, but the full script is not provided for review; however, the described functionality appears safe.
- No explicit error handling or retry logic is mentioned for network failures or NIST unavailability.
- Financial research output is not financial advice; require human review before any live investment decision.
- Quality score needs review
- Permission surface needs review: secrets or environment access, shell or command execution
- Stars/forks activity: 161 stars, 24 forks; issue activity unavailable in current metadata
- Dependency/runtime risk: command execution surface, credential or environment access
- Permission surface: secrets or environment access, shell or command execution
Tools sind Metadatenhinweise, keine getestete Kompatibilität. Prompts sind Vorschläge.
Mit einer kleinen Aufgabe beginnen
- 1Quelle lesen und Eingaben, Ergebnisse, Abhängigkeiten sowie Berechtigungen prüfen.
- 2Agent um einen Plan bitten. Einrichtung und Kosten vor einem isolierten Test genehmigen.
- 3Ergebnisse und geänderte Dateien prüfen. Nur tatsächliche Ausführungen melden und die Quellrevision aufbewahren.
Prüfe Abhängigkeiten, API-Schlüssel und externe Kosten in der Quelle. Öffentliche Repositories bedeuten nicht, dass alle Dienste kostenlos sind.
Quelle und Nutzungshinweise
Erfasst
Metadaten und Prüfungen dienen der Orientierung. Beliebtheit, Quellenerfassung und erfolgreiche Ausführung sind verschiedene Fakten.
- Quell-Repository
- learningmatter-mit/AtomisticSkills
- Lizenz
- MIT
- Version
- 1.0.0
- Letzter GitHub-Push
- 3. Sept. 2026
- Verzeichnis aktualisiert
- 6. Sept. 2026
- Anleitungspfad
- .agents/skills/chem-db-spectra/SKILL.md @ d1f7ecfda2cd
Version aus den Verzeichnismetadaten; Releases der Quelle prüfen.
Qualität
66/100
Vielversprechend
Vertrauen
55/100
Do not auto-install
Audit
71/100
Prüfung nötig
- Dependency or permission surface needs review
- Permission surface may require sandboxing
- Financial research output is not financial advice; require human review before any live investment decision
- The script excerpt is truncated, but the full script is not provided for review; however, the described functionality appears safe.
- No explicit error handling or retry logic is mentioned for network failures or NIST unavailability.
- Financial research output is not financial advice; require human review before any live investment decision.
- Quality score needs review
- Permission surface needs review: secrets or environment access, shell or command execution
- Stars/forks activity: 161 stars, 24 forks; issue activity unavailable in current metadata
- Dependency/runtime risk: command execution surface, credential or environment access
- Permission surface: secrets or environment access, shell or command execution
- Verified installs
- —
- Ergebnisse
- —
Kopieren ist keine Installation. Zahlen benötigen eine Erfolgsmeldung und garantieren keine allgemeine Qualität.
Agent-Zugang
Die Registry API stellt Entscheidungs-, Vertrauens-, Audit-, Use-Case- und Installationssignale ohne UI-Scraping bereit.
Weitere Details
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}Für Ersteller
Quelle des Eintrags
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Dieser Eintrag wurde aus öffentlichen Quellen indexiert und ist erst nach Genehmigung eines Maintainer-Anspruchs offiziell.
- Ersteller
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- Indexiert von
- OpenAgentSkill Community-Index
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