analytical methods scored
Docker-Generated Analytical Release Screen
Analytical Assay Lab
A 3D release-planning lab for proving sewage-sludge HTL oil quality with elemental assays, nitrogen/sulfur methods, SimDist, GCxGC, FT-ICR MS, SFC-HRMS, PFAS/micropollutants, and metals closure.
RDKit marker molecules tracked
top analytical scenario
cost units for selected release package
Minimum credible release package. Closes bulk fuel chemistry, trace heteroatoms, boiling range, metals, PFAS, and residual risks before external claims.
CHNS-O elemental analysis Elemental analyzer
Locks the C/H/N/S/O ledger before yield or carbon intensity claims are promoted.
Replicate precision, oxygen by difference limitations, ash correction, and agreement with nitrogen/sulfur methods.ASTM D4629 trace nitrogen Oxidative combustion chemiluminescence
Trace nitrogen can poison refining catalysts and remains one of the hardest sewage-biocrude barriers.
Detection limit, matrix compatibility, dilution, calibration, and agreement with heteroatom-class mass spectrometry.ASTM D5453 total sulfur UV fluorescence sulfur analyzer
Sulfur determines hydrotreating severity and finished-fuel acceptability.
Water and nitrogen interference, calibration range, repeatability, and product-fraction sulfur split.High-temperature SimDist ASTM D7169 / D2887 GC
Shows whether the oil actually falls into naphtha, diesel, marine, or residue boiling windows.
Non-eluting residue, calibration, boiling-range cut points, and agreement with physical distillation where required.ICP-MS / ICP-OES metals Inductively coupled plasma MS/OES
Tracks catalyst poisons, regulated metals, ash partitioning, and residual disposal gates.
Digestion method, detection limits, oil digestion recovery, matrix spikes, and mass closure across streams.LC-HRMS / HPLC-MS/MS PFAS and micropollutants Liquid chromatography high-resolution or tandem MS
Closes the PFAS and micropollutant ledger across oil, water, char, and residual streams.
Extraction recovery, target list, suspect screening, matrix suppression, blanks, and short-chain PFAS fate.The Docker selection model picks ICP-MS / ICP-OES metals + LC-HRMS / HPLC-MS/MS PFAS and micropollutants + GC-MS / GCxGC-FID-MS + CHNS-O elemental analysis + ASTM D4629 trace nitrogen + High-temperature SimDist as the release package. Pyomo-formulated six-assay release package with budget, fuel-spec, molecular-forensics, contaminant, residual, boiling-range, and nitrogen gates; solved by deterministic enumeration.
Current verification decision
No fuel claim without analytical release data
The generated release package pairs metals, PFAS/micropollutants, GCxGC, CHNS-O, trace nitrogen, and SimDist. That combination closes catalyst-poison risk, contaminant fate, molecular composition, bulk heteroatoms, and boiling range before the project promotes a renewable diesel or marine-fuel claim.
Minimum credible release package
51.1Pilot release core
Closes bulk fuel chemistry, trace heteroatoms, boiling range, metals, PFAS, and residual risks before external claims.
- Cost
- 79 units
- Fuel spec
- 74
- Contaminants
- 44.3
- Molecular
- 25.3
Best discovery package
48.7Molecular forensics campaign
Explains why upgrading succeeds or fails by mapping nitrogen, oxygen, aromaticity, polarity, and distillation shifts.
- Cost
- 92 units
- Fuel spec
- 74.4
- Contaminants
- 31.2
- Molecular
- 61.6
Permit and liability package
46.7PFAS, metals, and residual closure
Tracks contaminants across oil, water, hydrochar, and ash before reuse or disposal routes are promoted.
- Cost
- 61 units
- Fuel spec
- 63.2
- Contaminants
- 46
- Molecular
- 21.2
Low-cost iteration package
41.9Fast bench screen
Good for weekly bench iteration but not enough for fuel-readiness or contaminant claims.
- Cost
- 42 units
- Fuel spec
- 80.8
- Contaminants
- 17.6
- Molecular
- 9.2
Generated release package
Pyomo-gated six-assay package
ICP-MS / ICP-OES metals
Digestion method, detection limits, oil digestion recovery, matrix spikes, and mass closure across streams.
LC-HRMS / HPLC-MS/MS PFAS and micropollutants
Extraction recovery, target list, suspect screening, matrix suppression, blanks, and short-chain PFAS fate.
GC-MS / GCxGC-FID-MS
Library confidence, deconvolution settings, recovery standards, and high-boiling/nonvolatile blind spots.
CHNS-O elemental analysis
Replicate precision, oxygen by difference limitations, ash correction, and agreement with nitrogen/sulfur methods.
ASTM D4629 trace nitrogen
Detection limit, matrix compatibility, dilution, calibration, and agreement with heteroatom-class mass spectrometry.
High-temperature SimDist
Non-eluting residue, calibration, boiling-range cut points, and agreement with physical distillation where required.
Marker molecules
Representative molecules for nitrogen, oxygen, diesel-range, plastic, and PFAS gates
Pyridine C5H5N
- MW
- 79.102
- Heavy atoms
- 6
- TPSA
- 12.89
Indole C8H7N
- MW
- 117.151
- Heavy atoms
- 9
- TPSA
- 15.79
Phenol C6H6O
- MW
- 94.113
- Heavy atoms
- 7
- TPSA
- 20.23
Dodecane C12H26
- MW
- 170.34
- Heavy atoms
- 12
- TPSA
- 0
Caprolactam C6H11NO
- MW
- 113.16
- Heavy atoms
- 8
- TPSA
- 29.1
PFOA C7HF13O2
- MW
- 364.057
- Heavy atoms
- 22
- TPSA
- 37.3
Method ledger
Instrument coverage and proof obligations
Metals and catalyst-protection gate60.1
ICP-MS / ICP-OES metals
Tracks catalyst poisons, regulated metals, ash partitioning, and residual disposal gates.
- Sample
- oil / char / aqueous / ash
- Fuel spec
- 62
- Molecular
- 4
- Cost
- 14
Contaminant gate58
LC-HRMS / HPLC-MS/MS PFAS and micropollutants
Closes the PFAS and micropollutant ledger across oil, water, char, and residual streams.
- Sample
- aqueous phase / oil / char / residuals
- Fuel spec
- 30
- Molecular
- 78
- Cost
- 24
Volatile/semi-volatile forensics51.7
GC-MS / GCxGC-FID-MS
Separates hydrocarbons, phenolics, aromatics, and nitrogen markers that bulk assays hide.
- Sample
- biocrude / upgraded oil
- Fuel spec
- 70
- Molecular
- 82
- Cost
- 18
Molecular forensics49.5
FT-ICR MS heteroatom classes
Maps N1, N2, O1, O2, sulfur, aromaticity, DBE, and carbon-number shifts through hydrotreating.
- Sample
- biocrude / upgraded oil
- Fuel spec
- 62
- Molecular
- 96
- Cost
- 26
Polar molecular forensics48.6
SFC-HRMS polar composition
Resolves polar N/O/S features that explain immiscibility, catalyst poisoning, and incomplete upgrading.
- Sample
- biocrude / upgraded oil
- Fuel spec
- 58
- Molecular
- 88
- Cost
- 24
Bulk fuel chemistry47.5
CHNS-O elemental analysis
Locks the C/H/N/S/O ledger before yield or carbon intensity claims are promoted.
- Sample
- biocrude / upgraded oil / char
- Fuel spec
- 82
- Molecular
- 18
- Cost
- 8
Fuel heteroatom gate47.4
ASTM D4629 trace nitrogen
Trace nitrogen can poison refining catalysts and remains one of the hardest sewage-biocrude barriers.
- Sample
- upgraded oil
- Fuel spec
- 92
- Molecular
- 12
- Cost
- 10
Fuel heteroatom gate47
ASTM D5453 total sulfur
Sulfur determines hydrotreating severity and finished-fuel acceptability.
- Sample
- biocrude / upgraded oil
- Fuel spec
- 88
- Molecular
- 10
- Cost
- 9
Boiling-range gate46.4
High-temperature SimDist
Shows whether the oil actually falls into naphtha, diesel, marine, or residue boiling windows.
- Sample
- biocrude / upgraded oil
- Fuel spec
- 90
- Molecular
- 30
- Cost
- 14
Stability and molecular-size gate36.1
NMR and GPC/SEC
Checks aliphatic/aromatic structure, polymeric tails, aging risk, and whether upgrading really breaks heavy fractions.
- Sample
- biocrude / upgraded oil
- Fuel spec
- 48
- Molecular
- 62
- Cost
- 16
Fuel handling gate35.4
TAN, viscosity, density, HHV
Turns chemical improvement into handling, corrosion, and heating-value evidence.
- Sample
- biocrude / upgraded oil
- Fuel spec
- 78
- Molecular
- 4
- Cost
- 10
Fuel handling gate32.3
Karl Fischer water
Water content controls phase stability, hydrotreating feed quality, heating value, and product handling.
- Sample
- biocrude / upgraded oil
- Fuel spec
- 64
- Molecular
- 2
- Cost
- 5
assay-advanced-characterization-2022
Advanced characterization of upgrading sewage sludge HTL biocrude
GC-MS and FT-ICR MS mapped feed, intermediate, and hydrotreated sewage-sludge biocrude composition.
Open sourceassay-sfc-hrms-2025
SFC-HRMS composition and hydrotreatment effects in sewage-sludge biocrude
SFC-HRMS feature detection and statistics for high-N/O sewage-sludge biocrude characterization.
Open sourceassay-sludge-review-2025
Hydrothermal liquefaction of municipal sludge: biocrude production and fuel-quality upgrading
2025 review emphasizes high nitrogen, oxygen, metals, fuel quality, upgrading, and byproduct utilization challenges.
Open sourceassay-pilot-micropollutants-2021
Pilot-scale sewage-sludge HTL energy and micropollutant fate
Pilot work used HPLC-MS/MS to track pharmaceuticals and biocides across HTL process streams.
Open sourceassay-heavy-metals-2025
Catalytic and co-hydrothermal sludge treatment: metals and PFAS fate
Reported ICP-MS metal analysis after acid digestion across hydrochar, biocrude, and aqueous products.
Open sourceassay-biosolids-pfas-lit-2025
Municipal biosolids PFAS treatment literature review
PFAS treatment literature compilation for municipal sludge and biosolids systems.
Open sourceassay-astm-d4629
ASTM D4629 trace nitrogen in liquid hydrocarbons
Trace nitrogen method relevant because nitrogenous feedstocks can poison refining catalysts.
Open sourceassay-astm-d5453
ASTM D5453 total sulfur by ultraviolet fluorescence
Fuel sulfur method for diesel, light hydrocarbons, and oils.
Open sourceassay-astm-d7169
ASTM D7169 high-temperature GC boiling point distribution
Simulated distillation method for crude oils and samples with non-eluting residues.
Open sourceassay-astm-d2887
ASTM D2887 boiling range distribution of petroleum fractions by GC
Gas chromatographic simulated distillation for petroleum fraction boiling range distribution.
Open sourceassay-mild-hdt-2026
Mild hydrotreatment stabilization of nitrogen-rich sewage sludge biocrude
Stabilization context showing persistent nitrogen remains a downstream fuel-quality gate.
Open sourceassay-sequential-low-n-2021
Sequential hydrothermal processing of sewage sludge to produce low-nitrogen biocrude
GC-MS deconvolution identified many biocrude compounds and supports nitrogen-focused assay planning.
Open sourceno fuel-readiness claim without elemental, boiling-range, molecular, contaminant, and residual closure data