Ref H13
Computational Service
Confidence Reported
Scoped After Feasibility Review
Service Overview
Polysaccharide characterisation is a data integration problem: no single technique establishes structure, and the answer emerges from reconciling chromatography, mass spectrometry, methylation analysis, monosaccharide composition and NMR. We interpret these datasets together to determine molecular weight distribution, monosaccharide composition, glycosidic linkage patterns, branching and anomeric configuration, and we state clearly which structural features the data actually supports and which remain undetermined.
Key Features & Advantages
Cross-Technique Reconciliation
Linkage, composition, mass and NMR evidence are assessed against one another, and contradictions between techniques are surfaced rather than resolved by assumption.
Full NMR Assignment
One- and two-dimensional spectra are assigned systematically to determine anomeric configuration, linkage position and sequence as far as the data permits.
Molecular Weight Distribution Interpreted
Chromatographic results are interpreted with attention to calibration standards and column behaviour, which determine whether a reported average is meaningful.
Uncertainty Stated Plainly
Structural features supported by the data are separated from those that are inferred, which matters for publication and for regulatory documentation.
Where This Service Is Used
1Characterising a purified polysaccharide from a natural product or fermentation process
2Establishing batch-to-batch structural consistency for a polysaccharide preparation
3Determining linkage and branching patterns to support a structure–activity relationship
4Interpreting existing spectral data that an analytical laboratory has generated but not fully assigned
5Preparing a structural characterisation section for a manuscript or technical dossier
Methods and Techniques Applied
1Monosaccharide composition analysis interpretation following hydrolysis and derivatisation
2Methylation analysis interpretation to establish linkage positions and branching ratios
3Molecular weight and distribution determination from GPC or SEC data with calibration assessment
4Mass spectrometric interpretation of oligosaccharide fragments and sequence evidence
5One- and two-dimensional NMR assignment covering COSY, TOCSY, HSQC, HMBC and NOESY experiments
6Integrated structural proposal with the supporting evidence mapped to each structural feature
What We Need From You
1Raw or processed spectral and chromatographic data files with acquisition conditions
2Sample origin, extraction and purification procedure, since these constrain plausible structures
3Any previous characterisation data or literature on related preparations
4The purpose of the analysis: publication, internal quality control or technical documentation
What You Receive
1Integrated structural characterisation report with the proposed structure
2Assigned NMR tables with chemical shifts and the reasoning behind each assignment
3Composition, linkage and molecular weight results with interpretation
4Annotated spectra and figures prepared for publication
5Explicit statement of which structural features are established and which remain uncertain
What We Compute and Report
1Molecular weight distribution with calibration basis and polydispersity
2Monosaccharide composition with molar ratios
3Linkage position and branching ratios derived from methylation analysis
4Full chemical shift assignment tables with anomeric configuration determined
5An integrated structural proposal stating which features are established and which remain uncertain
Questions We Are Asked Before Scoping
Do you perform the analytical measurements?
▸No. ICDMO is a computational CDMO; we interpret data generated by your laboratory or a partner. We can specify which experiments are needed to answer the structural question.
Can structure be determined from NMR alone?
▸Rarely for a complex polysaccharide. NMR establishes anomeric configuration and linkage environment, but composition and methylation analysis are generally required to complete the picture.
What if the data is incomplete?
▸We interpret what exists, state which features cannot be determined, and specify the additional experiments that would resolve them.
Interpretation and Limitations
Computational predictions prioritise hypotheses; they do not independently establish binding, biological activity, therapeutic efficacy, safety or clinical validity. Performance depends on input quality, target class, the structural evidence available and the applicability domain of the selected methods. Scores used for ranking are comparative devices and should not be read as measured quantities. All deliverables are for research use only and are not intended for diagnostic or therapeutic use.
Is This the Right Service for You?
Choose this when
A purified polysaccharide must be characterised from multiple analytical datasets
Batch-to-batch structural consistency has to be demonstrated
Spectra have been acquired but never fully assigned
Consider another service when
The analytes are small molecule metabolites
Metabolomics & Mass Spectrometry Analysis A protein structure is the subject
AI Protein Structure Prediction What Goes Wrong, and How We Handle It
These are the failure modes that produce confident-looking results which do not survive the next experiment. Each one is designed against rather than discovered afterwards.
A structure proposed from NMR alone
Composition, linkage and mass evidence are reconciled with the spectra; a proposal resting on one technique is reported as incomplete.
Molecular weight quoted without reference to calibration
The calibration basis and column behaviour are stated, because an average weight without them is not comparable between laboratories.
Contradictions between techniques smoothed over
Disagreements are surfaced and investigated rather than resolved by assumption.
A Worked Example
Reconciling methylation and NMR data that disagreed
The situation
Linkage analysis implied a branching pattern that the NMR assignment did not support.
What the work involved
Both datasets were reinterpreted independently, derivatisation losses were assessed, anomeric signals were reassigned, and mass fragmentation evidence was brought in as a tiebreaker.
What came back
Incomplete methylation was inflating one linkage class. The corrected structure matched across all three techniques, and the branching ratio was revised with the uncertainty stated.
Illustrative of the shape this work takes. Details are generalised, no client or target is identified, and scope and outcome vary with the system in question.
Service Workflow
1
Scientific Consultation
We discuss the objective, the decision it supports and the data you hold. Nothing is quoted before we understand what the result has to answer.
2
Feasibility Review
We check that the data, target class and available structural evidence can support the proposed approach, and say plainly where they cannot.
3
Technical Proposal
Scope, methods, deliverables, timeline and price are confirmed in writing, together with the limitations we expect to report.
4
Computation and QC
The analysis runs on pinned tool versions in a containerised environment, with quality checkpoints and method comparison where that is informative.
5
Report and Follow-Up
You receive the ranked results, the documented methods, the limitations and a proposed validation plan, plus support in interpreting them.
Service Process
1
Online Consultation
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2
Solution Matching
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3
Service Contract
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4
Project Execution
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5
Data Delivery
Specifications & Turnaround
Note: ICDMO delivers computational (in silico) services. Results prioritise hypotheses for testing; they do not by themselves establish binding, biological activity, efficacy or safety. All deliverables are for research use only and are not intended for diagnostic or therapeutic use. Downstream experimental work is scoped separately and executed through qualified partners.
Get a Custom Quote
Our scientific team responds within 24 hours with a detailed technical proposal and pricing tailored to your project.
Contact Us Online ConsultationStandard Deliverables
✓Sequence-verified final product
✓Full QC documentation
✓Certificate of Analysis (CoA)
✓Electronic data files
✓Project completion report
Why ICDMO?
Computational CDMO Focus
Reproducible, Versioned Pipelines
Confidence & Limitations Reported
Experiment-Aware Recommendations
Response Within One Business Day