Crystal Structure Determination
Determine crystal structures, unit cells, polymorph assignments, packing relationships, and structure-property connections using diffraction and orthogonal evidence.
Structure elucidation services for molecular identity, crystal structure, impurity identity, and CMC questions.
This section summarizes Triclinic’s structure-elucidation pages for crystal structure determination, MicroED, single-crystal X-ray diffraction, NMR, LC/MS HR/MS, and impurity identification. The common goal is to resolve structure questions with evidence that is appropriate to the sample, matrix, amount available, and decision being made.
Structure elucidation service areas
Use these pages to route questions involving molecular identity, crystal structure, stereochemistry, formula and fragment evidence, impurity identity, solid-form ambiguity, or orthogonal confirmation.
Micro Electron Diffraction
Use MicroED to obtain structural insight from microcrystalline particles when conventional SCXRD crystals are unavailable or impractical.
Single-Crystal X-ray Diffraction
Use SCXRD for atomic-level structures, absolute-configuration support, molecular packing, and crystallographic confirmation when suitable crystals exist.
NMR
Use solution or solid-state NMR to support molecular identity, connectivity, local environment, formulation composition, and solid-state interpretation.
LC/MS HR/MS
Use accurate-mass and fragmentation data to assign formulas, detect trace components, profile impurities, and support molecular-structure hypotheses.
Impurity Identification
Identify unknown impurities, degradants, contaminants, and low-level crystalline particles using orthogonal structure and analytical evidence.
How to use this section
Start with the structural question rather than the instrument. SCXRD, MicroED, NMR, HRMS, spectroscopy, microscopy, and chromatography answer different parts of the structure problem and often become stronger in combination.
Common Questions
Which structure elucidation technique should be used first?
The first technique depends on the decision, sample amount, crystallinity, matrix, prior data, and whether the question is molecular identity, crystal structure, impurity identity, or phase assignment.
Can Triclinic work with very small amounts of material?
Often yes, but feasibility depends on crystallinity, purity, sample matrix, detection limit, and whether the question requires definitive structure, tentative identification, or triage.
Why use orthogonal techniques?
No single method answers every structural question. Orthogonal evidence connects formula, connectivity, phase identity, crystal structure, purity, sample history, and matrix behavior.
Can this support CMC, quality, regulatory, or IP decisions?
Yes, when the work is scoped to the evidentiary standard required and the report clearly states what is proven, what remains ambiguous, and what additional evidence would change the conclusion.
What information should be supplied before structure-elucidation work begins?
Provide the material identity or source, sample history, available amount, purity, suspected structure or formula, prior spectra or chromatograms, known impurities, handling constraints, and the specific structural, CMC, quality, regulatory, or IP question to be answered.
Discuss structure elucidation strategy
Share the material, structural question, sample amount, prior analytical evidence, matrix, timeline, and whether the work supports CMC, quality, regulatory, or IP decisions.
