UniversaBio Fuel

Docker-Generated Molecular Forensics

Forensics Lab

A 3D marker workspace for deciding whether sewage-derived biocrude is becoming fuel-like or only moving nitrogen, oxygen, water-side, salt, metals, and PFAS burdens into harder-to-see places.

19

RDKit-checked sentinel molecules spanning nitrogen, oxygen, aqueous, fuel, salt, sulfur, mineral, and PFAS risk

12

assay platforms mapped to oil-side, water-side, heteroatom, and contaminant evidence

Pyridine

highest-priority molecule in the current forensics screen

7

sentinels selected for the first molecular forensics release package

Interactive Molecular Forensics

Track the molecules that decide whether sewage biocrude is becoming fuel-like

Priority317.6
N risk88
Aqueous risk68
Fuel value12
N-heterocycle

Pyridine C5H5N

volatile basic nitrogen and aqueous recycle toxicity

Where
oil and aqueous
MW
79.102
logP
1.082
Upgrade
82

Pyomo-formulated sentinel portfolio with deterministic enumeration across nitrogen, oxygen, aqueous, fuel, and contaminant coverage gates. Current selection covers 5 families and 6 analytical platforms.

Best current platform

SFC-HRMS

semi-polar oil compounds, hydrotreatment intermediates, amines, amides, quinolines, and methoxy oxygenates

Marker platforms
SFC-HRMS; GC-MS; LC-HRMS
Source IDs
forensics-apr-2026; forensics-water-research-2026; forensics-n-fate-2022

The selected sentinel set deliberately mixes N-heterocycles, oxygenates, aqueous-load molecules, a fuel-positive fatty acid, and a PFAS contaminant gate so oil improvement cannot hide water-side or residual risk.

This screen identifies what to measure next. It does not certify fuel readiness until the same direction appears in HRMS, GCxGC/SimDist, CHNSO, hydrotreating, aqueous, metals, and PFAS assays.

Current forensics decision

Measure molecular families before claiming oil quality

The newest evidence points to a practical release package: pair SFC-HRMS and FT-ICR MS with GC-MS/GCxGC, CHNSO, SimDist, LC-HRMS/PFAS, ion chromatography, ICP, and sulfur speciation. The fuel plan is not ready until nitrogen heterocycles, phenols/acids, salts, sulfur, metals, and PFAS gates improve together with bulk oil quality.

Top platformSFC-HRMS

SFC-HRMS is the current front-line oil-side forensics method because it can expose semi-polar N/O intermediates missed by bulk assays.

Portfolio score2037.9

The selected sentinel portfolio balances priority with nitrogen, oxygen, aqueous, fuel, contaminant, family, and platform coverage.

Gate5 families

Coverage includes N-heterocycles, oxygenates, a fuel-positive lipid marker, aqueous-load molecules, and PFAS contamination.

Selected sentinel package

Seven molecules that should move in the right direction before the route advances

N-heterocycle

Pyridine C5H5N

Priority 317.6; N risk 88; aqueous risk 68; upgrade difficulty 82; fuel value 12. Watch: volatile basic nitrogen and aqueous recycle toxicity.

Maillard nitrogen

Pyrazine C4H4N2

Priority 311.3; N risk 86; aqueous risk 70; upgrade difficulty 80; fuel value 10. Watch: protein-carbohydrate Maillard pathway marker.

N-heterocycle

Quinoline C9H7N

Priority 299.8; N risk 96; aqueous risk 26; upgrade difficulty 95; fuel value 18. Watch: deep HDN difficulty and persistent aromatic nitrogen.

N-heterocycle

Indole C8H7N

Priority 280.2; N risk 92; aqueous risk 22; upgrade difficulty 91; fuel value 18. Watch: persistent pyrrolic nitrogen during hydrotreating.

PFAS sentinel

PFOA C7HF13O2

Priority 279.8; N risk 0; aqueous risk 78; upgrade difficulty 80; fuel value 0. Watch: PFAS source-control and residual-routing gate.

oxygenate

Phenol C6H6O

Priority 267.7; N risk 0; aqueous risk 72; upgrade difficulty 55; fuel value 34. Watch: phenolic oxygen and biological inhibition.

fatty acid

Oleic acid C18H34O2

Priority 179.5; N risk 5; aqueous risk 18; upgrade difficulty 42; fuel value 78. Watch: lipid-derived carbon preservation and acid-number burden.

Assay platform ledger

No single instrument can prove the sewage-to-fuel claim

SFC-HRMS

Score 284.3

semi-polar oil compounds, hydrotreatment intermediates, amines, amides, quinolines, and methoxy oxygenates

Oil
92
Aqueous
28
Heteroatoms
88
Markers
12
GC-MS

Score 253.6

volatile and semi-volatile identifiable compounds

Oil
78
Aqueous
38
Heteroatoms
68
Markers
11
LC-HRMS

Score 235.2

aqueous polar organics, suspect screening, PFAS, and recycle inhibitors

Oil
38
Aqueous
90
Heteroatoms
82
Markers
6
CHNSO elemental analysis

Score 231.7

bulk oil, char, aqueous, and residual elemental closure

Oil
78
Aqueous
66
Heteroatoms
72
Markers
2
FT-ICR MS

Score 228.7

heavy high-resolution molecular families, DBE, heteroatom class, and hydrotreating response

Oil
90
Aqueous
24
Heteroatoms
96
Markers
5

Molecular family ledger

Families convert scattered peaks into operational decisions

Maillard nitrogen
Markers
1
Priority
311.3
N risk
86
Oil affinity
53.2
N-heterocycle
Markers
3
Priority
299.2
N risk
92
Oil affinity
74.7
PFAS sentinel
Markers
1
Priority
279.8
N risk
0
Oil affinity
74.9
oxygenate
Markers
1
Priority
267.7
N risk
0
Oil affinity
67.1
amine
Markers
1
Priority
266
N risk
76
Oil affinity
64.3
methoxy oxygenate
Markers
1
Priority
250
N risk
0
Oil affinity
65.9
aqueous nitrogen
Markers
1
Priority
244.5
N risk
72
Oil affinity
44.2
nutrient mineral
Markers
1
Priority
240
N risk
0
Oil affinity
21.7
fatty amide
Markers
2
Priority
238.4
N risk
65
Oil affinity
100
inorganic salt
Markers
1
Priority
218.1
N risk
0
Oil affinity
0

Marker molecule ledger

Representative molecules used to make molecular claims testable

N-heterocycle

Pyridine C5H5N

Priority
317.6
MW
79.102
N atoms
1
Platforms
3
Maillard nitrogen

Pyrazine C4H4N2

Priority
311.3
MW
80.09
N atoms
2
Platforms
3
N-heterocycle

Quinoline C9H7N

Priority
299.8
MW
129.162
N atoms
1
Platforms
3
N-heterocycle

Indole C8H7N

Priority
280.2
MW
117.151
N atoms
1
Platforms
3
PFAS sentinel

PFOA C7HF13O2

Priority
279.8
MW
364.057
N atoms
0
Platforms
2
oxygenate

Phenol C6H6O

Priority
267.7
MW
94.113
N atoms
0
Platforms
3
amine

Aniline C6H7N

Priority
266
MW
93.129
N atoms
1
Platforms
2
methoxy oxygenate

Guaiacol C7H8O2

Priority
250
MW
124.139
N atoms
0
Platforms
2
aqueous nitrogen

Ammonia H3N

Priority
244.5
MW
17.031
N atoms
1
Platforms
3
fatty amide

Oleamide C18H35NO

Priority
240.1
MW
281.484
N atoms
1
Platforms
2
nutrient mineral

Phosphoric acid H3O4P

Priority
240
MW
97.994
N atoms
0
Platforms
2
fatty amide

Hexadecanamide C16H33NO

Priority
236.8
MW
255.446
N atoms
1
Platforms
2
inorganic salt

Sodium chloride ClNa

Priority
218.1
MW
58.443
N atoms
0
Platforms
2
aqueous acid

Acetic acid C2H4O2

Priority
206.7
MW
60.052
N atoms
0
Platforms
3
sulfur aromatic

Dibenzothiophene C12H8S

Priority
196.6
MW
184.263
N atoms
0
Platforms
3
fatty acid

Oleic acid C18H34O2

Priority
179.5
MW
282.468
N atoms
0
Platforms
3
fatty acid

Palmitic acid C16H32O2

Priority
168.3
MW
256.43
N atoms
0
Platforms
3
aromatic hydrocarbon

Toluene C7H8

Priority
112.8
MW
92.141
N atoms
0
Platforms
2
fuel hydrocarbon

Dodecane C12H26

Priority
93
MW
170.34
N atoms
0
Platforms
3
forensics-sfc-hrms-2025

SFC-HRMS molecular composition and hydrotreatment effects in sewage-sludge biocrude

2025 high-resolution SFC-HRMS source for tracking biocrude feeds and hydrotreated products under changing process conditions.

Open source
forensics-mild-hdt-2026

Mild hydrotreatment as a stabilization step for nitrogen-rich sewage-sludge biocrude

Open-access 2026 pilot source reporting SFC-HRMS removal of quinolines and methoxy oxygenates with amine and fatty-amide intermediates.

Open source
forensics-apr-2026

Aqueous-phase recirculation effects in sewage-sludge HTL

2026 source showing AP recycle can raise yield while increasing oxygen content and accumulating N-heterocycles.

Open source
forensics-fticr-2022

Advanced GC-MS and FT-ICR MS characterization of upgraded sewage-sludge HTL biocrude

Energy & Fuels source for molecular family tracking across feedstock, intermediate, and final upgraded products.

Open source
forensics-solvent-hdt-2022

Hydrotreatment of solvent-extracted municipal sewage-sludge HTL biocrude

Solvent-extraction source showing solvent choice can bias nitrogen recovery, chloride burden, and hydrotreated oil quality.

Open source
forensics-n-fate-2022

Nitrogen fate during catalytic hydrothermal liquefaction of sewage sludge

Open-access source classifying GC-detectable compounds into N-heterocycles, amines/amides, hydrocarbons, oxygenates, and others.

Open source
forensics-water-research-2026

Municipal sludge HTL biocrude production and fuel-quality upgrading review

2026 Water Research review summarizing high nitrogen/oxygen barriers, compound families, and staged upgrading routes.

Open source
forensics-water-soluble-2025

Catalysts and feedstock effects on water-soluble components during sewage-sludge HTL

2025 Bioresource Technology source for aqueous-phase composition from 24 sewage-sludge HTL trials and catalyst/feedstock effects.

Open source
forensics-two-stage-2021

Sequential hydrothermal processing for low-nitrogen sewage-sludge biocrude

Two-stage processing source with GC-MS, NMR, and ICP-OES context for low-nitrogen biocrude evaluation.

Open source
forensics-pfas-literature-2025

Municipal biosolids PFAS treatment literature review

2025 PFAS literature review supporting targeted and suspect-screening contaminant gates for sludge-derived pathways.

Open source

forensic sentinels are analytical priorities, not proof of finished fuel, until high-resolution feature changes agree with bulk CHNSO, GCxGC/SimDist, hydrotreating, aqueous, and contaminant assays