Development & Manufacturing Products & Services

41. Predict NMR Spectra With Confidence 6/11/2026

    The Most Accurate 1D and 2D NMR Predictors

    From experimental design to data interpretation, ACD/Labs’ NMR predictors can significantly speed up your workflow. Use ACD/NMR Predictors to:

    • Predict a complete set of 1D and 2D NMR spectra, for ¹H, ¹³C, ¹⁵N, ¹⁹F, and ³¹P nuclei from a chemical structure
    • Calculate chemical shifts and coupling constants in seconds
    • Train the algorithms with in-house data to improve accuracy for novel chemical space
42. Generate IUPAC Names From Chemical Structures 6/11/2026

    Get Systematic Chemical Names for Structures, and Produce Structures from Names

    ACD/Name generates chemical names according to IUPAC rules, converts chemical names to structures, and easily handles challenging areas of nomenclature.

    • Generate names for organic; biochemical; and some inorganic, organometallic, and polymer structures
    • Convert systematic or trivial names to structures
43. Elucidate Complex Structures From Real Data 6/11/2026

    Characterize the Best-Fit Structure for Your NMR and MS Data

    ACD/Structure Elucidator Suite is the industry-leading software solution for computer-assisted structure elucidation (CASE). It offers a reliable workflow and accurate results for de novo elucidation of complex organic compound structures.

    Use Structure Elucidator Suite to:

    • Determine structures using NMR and other analytical data
    • Generate all the candidate structures that fit your NMR and MS data
    • Rank the generated structures and identify the most probable one
    • Determine 3D configuration from a 2D structure using NOESY/ROESY data
    • Dereplicate previously identified compounds
    • Search fragment databases or manually define fragments for partially known structures
    • Report the final structure and add SDFiles to the prediction databases
44. Mass Spectrometry Software For Spectral Interpretation And Characterization 6/11/2026

    One MS Software for All Your Mass Spectral Data Analysis and Management

    ACD/MS Workbook Suite is an all-in-one package for MS data handling.

    • Process MS, LC/MS, and GC/MS data acquired with instruments from any major vendor
    • Auto-annotate peaks and associate them with compound structures
    • Identify unknowns by deconvoluting spectra and searching databases for spectral matches
    • Create easily shareable and searchable spectral databases
45. Our Most Advanced MS Toolset For Structure Characterization 6/11/2026

    Characterize Samples and Identify Unknown Components

    Do you often need to identify unknown compounds from complex samples? ACD/MS Structure ID Suite offers a simple, replicable workflow for generating and narrowing down structural candidates.

    • Deconvolute complex LC/MS and GC/MS data into individual component traces
    • Search proprietary and commercial databases for spectral matches
    • Search PubChem for accurate-mass and molecular-formula matches
    • Narrow down candidate structures by retention time and fragment include/exclude lists
46. Predict MS Fragments For Your Compound 6/11/2026

    Rules-Based Fragment Prediction for Mass Spectrometry

    ACD/MS Fragmenter helps you predict mass spectral fragmentation in seconds. Have more confidence in your compound IDs, learn about fragmentation mechanisms, and publish your results easily.

    It’s as simple as this:

    • Draw your compound
    • Select the ionization polarity and fragmentation options
    • View its fragmentation tree
47. Develop Chromatographic Methods Faster With Prediction Software 6/11/2026

    Your Method Development Toolbox

    ACD/Method Selection Suite is your software assistant for LC and GC method development. When you want to develop methods using Quality by Design (QbD) principles, and make every experiment count, reach for Method Selection Suite to:

    • Choose your starting conditions and columns
    • Simulate separations under new conditions
    • Optimize your chromatography with 1D, 2D, or 3D models
    • Predict the retention times of new compounds
    • Database successful methods for future use
48. Metabolite Identification Software That Makes Decisions Easier 6/11/2026

    Understand Your Biotransformation Data

    MetaSense helps you make sense of all your metabolite identification (MetID) data. Move beyond complex workflows that have you flipping back and forth between a dozen programs.

    With a single interface for prediction, data analysis, and knowledge dashboards, make data-driven decisions swiftly.

    • Collect all your MetID data and view it in one place
    • Auto-generate biotransformation maps and kinetic plots
    • Click between interactively linked maps and plots to see your data at any depth
    • Reprocess data directly from MetaSense
    • Draw conclusions about a drug candidate’s metabolism and viability
49. Time To Embrace The Digital CPV 6/2/2026

    Automate data acquisition, monitor trends in real time, and respond to deviations proactively.

50. Assay Development And Screening 5/28/2026

    We deliver custom assay development, screening, potency, and selectivity testing services for the pharmaceutical, biopharmaceutical, and agrochemical industries.