Syngas-to-Chemicals Pathway Portfolio Dataset: Product Classification, Conversion Depth Encoding, and ESI–PAE Index Scores for 11 Routes (N = 2,756)

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Barahmand, Zahir, 2026, "Syngas-to-Chemicals Pathway Portfolio Dataset: Product Classification, Conversion Depth Encoding, and ESI–PAE Index Scores for 11 Routes (N = 2,756)", https://doi.org/10.18710/FNEABZ, DataverseNO, V1
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Description
This dataset supports the analysis reported in Barahmand and Eikeland (2025) and provides the complete data pipeline, index scores, and supplementary tools underlying the strategic assessment of syngas-to-chemicals conversion pathways. The dataset covers 2,756 classified chemical products across 11 industrial routes derived from syngas, spanning five main pathways (Methanol, Ammonia, Fischer–Tropsch with and without BTX, and Syngas Fermentation) and six Methanol sub-routes (MTO, MTP, MTA, MTAA, MTF, MTX). Products are classified using the Enhanced Value Pyramid of Bio-Products (EVPBP) taxonomy, a three-level hierarchical system (L1 > L2 > L3) with assigned value levels (VL1–VL5). Classification was performed through LLM-assisted labelling using the Claude API (Anthropic), followed by expert curation of flagged entries. The dataset includes the full classification pipeline from raw product hierarchy extraction through curated output, including confidence scores, review flags, and curation logs. Two composite indices are computed and reported for all 11 routes: the EcoStrategic Index (ESI), which assesses portfolio breadth and value composition, and the Path-Aware Efficiency index (PAE), which captures conversion depth and step efficiency. Both indices are reported under four weighting scenarios (S1–S4) with normalized sub-index profiles. A convergence analysis comparing ESI and PAE rankings including Spearman rank correlation, rank gap tables, and a quadrant scatter plot, is also provided. All interactive tools (calculators, charts, heatmaps) run offline as standalone HTML files and require no installation. Supplementary reference files include the full EVPBP taxonomy with change log, the classification Python script with documentation, and a syngas conditioning reference table covering impurity profiles and cleaning methods. (2026-03-08)
Subject Chemistry; Earth and Environmental Sciences; Engineering
Keyword syngas, methanol, ammonia, Fischer-Tropsch, Fermentation, methanol-to-olefins, EcoStrategic Index, Pathway-Aware Efficiency Index
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00_ReadMe.txt
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Published Mar 10, 2026
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2a_Data_Collection_and_Preparation.zip
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Full classification pipeline for 2,756 syngas-derived products across 11 routes: raw product hierarchy (step i), EVPBP reference files (step ii), LLM-assisted classification script and results (step iii), expert curation logs for CHECK and NEW flags (step iv), curated output file (step v), and updated EVPBP taxonomy (step vi).
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2b_Route_Selection.zip
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Reference documents used for route selection: Petrochemicals Europe (Cefic), SABIC catalogues, CPCIC petrochemical chain, and selected pages from the Iran national petrochemical flowchart. Justification for included and excluded routes is provided in the accompanying paper.
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Index_Scores_and_Results.zip
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ESI and PAE composite scores and sub-index profiles for all 11 routes under four weighting scenarios (S1–S4), WSPI sensitivity analysis, joint ESI–PAE convergence analysis including Spearman rank correlation and quadrant scatter data, and value level and chemical class distribution tables. Includes data descriptors for all files.
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Outputs_and_Tools.zip
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Seven standalone HTML files providing interactive and static supplementary outputs: ESI and PAE calculators (offline), sub-index heatmap tables, ESI–PAE convergence figures, value level distribution charts, syngas production chain overview, and syngas conditioning reference table.
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