Indice

Tipo di demo

Generator	`nist_pnnl_ir_faculty` 1.0.1
Categoria	Spectroscopy / IR
Dati	tre record reali di optical constants + portable reference library.

1. Contenuto

Il generator fornisce record per methanol, ethanol e 2-propanol, inclusi JCAMP e una libreria scientifica portabile. Sono inclusi anche derivati absorption-index.

Workflow IR faculty — Il percorso faculty mostra come una reference library e un Dataset spectrum.scientific partecipano alla stessa analisi.

2. Workflow

Importare la libreria nist.pnnl.ir.optical_constants.2017.
Importare il JCAMP derivato dell'ethanol absorption index come spectrum.scientific.
Configurare IR Analysis con representation absorption_index.
Usare 500–3700 cm⁻¹.
Ispezionare peaks, candidate scores, overlay e variants.

3. Attenzione alla semantica

I record originali a due blocchi contengono dispersione n e assorbimento k; non sono automaticamente absorbance spectra.

4. Self-comparison

Validazione della pipeline

Il sample ethanol e la reference ethanol derivano dallo stesso record. Il confronto serve a verificare pipeline, import, scoring e plotting; non è una identificazione indipendente di un campione ignoto.

Riferimento tecnico completo

Faculty guide

Import the bundled nist.pnnl.ir.optical_constants.2017 library ZIP using Scientific Reference Library API v1. Import the derived ethanol absorption-index JCAMP as a spectrum.scientific Dataset, configure IR Analysis with absorption_index, 500 to 3700 cm^-1 and the bundled library, then inspect peaks, candidate scores, overlay and variants. The sample and ethanol reference are from the same original record: a self-comparison that checks the pipeline, not an independent identification. Original two-block JCAMPs contain dispersion n and absorption k; they are not absorbance. The fully analyzed faculty Session is distributed separately under DEMO/SESSION.

Rights and provenance

The three individually inspected NIST Chemistry WebBook PNNL/IARPA records C64175/29, C67561/28 and C67630/29 mark Owner: Public domain. Their original JCAMP and images are preserved. Check the record pages and future upstream versions before replacement. No bulk source acquisition was used.

Generator descriptor

; GX-TXT Session Generator API v1
[generator]
api_version=1
generator_id=nist_pnnl_ir_faculty
name=NIST PNNL IR faculty reference workflow
category=Spectroscopy / IR
description=Three real liquid optical-constant records and a portable reference library.
version=1.0.1
generator_type=python
entry_point=generate.py
author=Giux-Lab
required_capabilities=Python 3;GX-TXT Session
suggested_session_name=nist_pnnl_ir_faculty
expected_purpose=Stage the exact rights-audited measured sources for a full faculty analysis.
files_produced=raw/;FACULTY_GUIDE.md;RIGHTS.md