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.
The content of this page has been scientifically reviewed by Steef Boerrigter, Ph.D., Research Fellow & Head Crystallographer at Triclinic Labs · Updated 8/1/2026
Use Triclinic’s U.S.-based in-house MicroED with X-ray powder diffraction, single-crystal X-ray diffraction, thermal analysis, and spectroscopy when a polymorph, salt, cocrystal, or other crystalline phase requires direct structure evidence.
Combine MicroED with high-resolution mass spectrometry, chromatography, nuclear magnetic resonance, and spectroscopy when a crystalline impurity or structurally ambiguous phase requires orthogonal evidence.
Use these pages to route questions involving molecular identity, crystal structure, stereochemistry, formula and fragment evidence, impurity identity, solid-form ambiguity, or orthogonal confirmation.
Determine crystal structures, unit cells, polymorph assignments, packing relationships, and structure-property connections using diffraction and orthogonal evidence.
Use MicroED to obtain structural insight from microcrystalline particles when conventional SCXRD crystals are unavailable or impractical.
Use SCXRD for atomic-level structures, determination of absolute configuration for chiral compounds, molecular packing, and crystallographic form confirmation when suitable crystals exist.
Use solution or solid-state NMR to confirm molecular identity and elucidate connectivity, local environment, formulation composition, and solid-state structure.
Use accurate-mass and fragmentation data to assign formulas, detect trace components, profile impurities, and support molecular-structure hypotheses.
Identify and solve the molecular structures of unknown impurities, degradants, contaminants, and low-level crystalline particles using orthogonal analytical techniques.
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.
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.
Often yes, but feasibility depends on crystallinity, purity, sample matrix, detection limit, and whether the question requires definitive structure, tentative identification, or triage.
No single method answers every structural question. Orthogonal evidence connects formula, connectivity, phase identity, crystal structure, purity, sample history, and matrix behavior.
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.
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.
Share the material, structural question, sample amount, prior analytical evidence, matrix, timeline, and whether the work supports CMC, quality, regulatory, or IP decisions.
