Data · dataset · 2026
GC-MS ABE Calculator
Listed in RADAR and RADAR4Memory — shown once because both records carry DOI 10.35097/m137bhkrvh8ufk5q
This dataset contains a Python-based graphical user interface (GUI) workflow for the evaluation of GC–MS data obtained from catalytic upgrading of acetone–butanol–ethanol (ABE) mixtures.
Description
The tool processes classified peak tables exported as .csv files and calculates product selectivity based on user-defined filtering criteria. Only compounds labeled as KEEP are considered, while reactants are excluded from the selectivity basis.
In addition, the workflow enables the calculation of reactant conversion using either a baseline (0 h) dataset or manually defined initial area percentages. The software provides multiple levels of analysis, including family-based selectivity, carbon number distributions, carbon binning (C2–C6 and C7–C15), and selected product tracking. Results are visualized through an interactive PyQt6-based interface and exported as structured .csv files.
Read the rest (2 more)
Input data must follow a tabulated GC–MS format with columns such as retention time, compound name, molecular formula, area percentage, classification, and chemical family. This repository represents the archived version associated with the corresponding scientific work. The actively maintained version of the code is available in the linked GitHub repository.
Links
Where it is published
- DOI doi.org/10.35097/m137bhkrvh8ufk5q ↗
DOI / persistent id · from radar service eu de
Catalogue records · 1
- OAI-PMH record radar-service.eu/oai/OAIHandler?verb=GetRecord&metadataPrefix=oai_dc&identifier… ↗
metadata API · from radar service eu de
Topics
- From keywords
- Chemistry · Chemistry · Computer Science & AI · Computer Science & AI · Earth & Environmental Science · Earth & Environmental Science
- Inferred from text
- Medicinal and biomolecular chemistry 72%
Provenance · 2 source records, 12 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| RADAR | 10.35097/m137bhkrvh8ufk5q | 12 d ago | JSON v1 |
| RADAR4Memory | 10.35097/m137bhkrvh8ufk5q | 12 d ago | JSON v1 |
| Field | Assertion | Extractor | Evidence |
|---|---|---|---|
| access_level | source · radar service eu de | connector:radar_service_eu_de@1.0.0 | |
| concepts[field].anzsrc:group:3404 | enrichment · radar service eu de | taxonomy-embedding@1.1.0 | title+keywords+description (72%) |
| concepts[field].local:field:chemistry | mapping · radar service eu de | connector:radar_service_eu_de@1.0.0 | |
| concepts[field].local:field:chemistry | mapping · radar4memory radar service eu | connector:radar4memory_radar_service_eu@1.0.0 | |
| concepts[field].local:field:computer-science-ai | mapping · radar4memory radar service eu | connector:radar4memory_radar_service_eu@1.0.0 | |
| concepts[field].local:field:computer-science-ai | mapping · radar service eu de | connector:radar_service_eu_de@1.0.0 | |
| concepts[field].local:field:earth-environmental | mapping · radar service eu de | connector:radar_service_eu_de@1.0.0 | |
| concepts[field].local:field:earth-environmental | mapping · radar4memory radar service eu | connector:radar4memory_radar_service_eu@1.0.0 | |
| description | source · radar service eu de | connector:radar_service_eu_de@1.0.0 | /metadata/dc/description |
| license | source · radar service eu de | connector:radar_service_eu_de@1.0.0 | /metadata/dc/rights |
| publication_date | source · radar service eu de | connector:radar_service_eu_de@1.0.0 | |
| title | source · radar service eu de | connector:radar_service_eu_de@1.0.0 | /metadata/dc/title |