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Analytical Data Management

Share assembled analytical data in context to support decision-making across your organization. Bring together the knowledge gathered across your labs in one searchable place.

Are You Struggling to Manage Analytical Data?

Analytical data is:



Gathered from a variety of techniques, instruments, and vendor formats


Across instruments, systems, and software such as analytical instrument vendor software, archives, ELNs, LIMS, CDSs, Microsoft® applications (Excel, Word, PowerPoint), email, file shares, and reports

Either too much or not enough

In its original form it’s rich with information, but file sizes are large and require specialized software for interpretation. When abstracted (as text, csv files, or images) it lacks depth and chemical context

These factors make analytical data particularly difficult to find, assemble, and easily re-use. Scientists will frequently recreate samples and re-run experiments, delaying project timelines and increasing cost.

For 30 years, we have been helping R&D organizations standardize, process, and manage their analytical data to make it more accessible. This is our core expertise.

With an analytical data management system (ADMS) built on the Spectrus Platform, we help gather all your analytical data in one place, including chromatography, MS, NMR, optical, and more. Data from different instrument vendors are standardized into a single format.

Gathering your data in software designed for analytical and chemical data means you will:

  • Find data fast—no need to search numerous systems, rely on conversations with colleagues, or re-run experiments
  • Share data easily—within your lab/department, or throughout your organization
  • Collaborate effectively—with centrally stored data, colleagues in multi-disciplinary teams can access the data they need, when they need it

Live analytical data retains all the attributes scientists need to make decisions quickly and confidently.


You can manipulate and review comprehensive, live analytical data in our environment just like in instrument vendor software. Zoom in, overlay chromatograms and spectra, adjust integrations/baselines, and critically evaluate results from fully interactive data of different types. You can immediately re-process the data in the same application.

Our ADMS not only standardizes your analytical data, it also integrates and stores it with scientific context—structure, meta data, and other chemical information. So, you have all the information you need to make decisions about the identity and purity of structures/mixtures/formulations and to understand materials and processes.

Don’t waste time aggregating and transcribing data from different systems. Search for and visualize all the relevant data together so you can make decisions quickly, and with confidence. Data is searched and queried by chemically relevant criteria and reviewed/reprocessed in the same application, on-demand.

Increase the quality of decisions by making all the information available in real-time.

Our analytical data management system helps you preserve knowledge because the interpretation of data can be included with the spectrum/chromatogram. Subject matter experts (SMEs) can store their observations and conclusions along with the data to provide insights and context for future use.

Comprehensive, multi-technique reports can be generated at the click of a button.

Concerned about Data Integrity?

Manual transcription of data between systems risks the introduction of errors and data integrity.

Eliminate this risk by automating data aggregation. Ensure your data is complete, consistent, and accurate. Preserve data integrity. In addition, establish access and change permissions so only approved users can modify data.

Automation can be as simple as programming your data processing steps, a scripted procedure, or a custom solution for enterprise-wide deployment. Whatever your goal, we work with you to ensure that tedious, repetitive tasks no longer burden scientists.

Routinely automate the following:

  • Sweep data from analytical instruments as it’s generated, and deposited to a designated location
  • Process and interpret LC/MS, NMR, and other analytical data
  • Attach chemical structure(s)
  • Create a database record
  • Notify scientists for review and revision if necessary
  • Report results to the end-user

When routine tasks are automated, you can focus on the complex problems that deserve your expertise.

Example Automated Solutions

Automated Structure Verification (ASV)

  • Data is swept from the instrument, processed, and proposed structures are attached.
  • Comparison of experimental vs. predicted spectra provides a pass/fail result.
  • Ambiguous and Fail samples are flagged for expert review.
  • Pass results reported to end-user.
Automated LC/MS Purity

  • Data files are automatically read from the instrument and processed.
  • The system flags samples with out-of-range impurities for quick expert review.
  • Pass results are reported to end-user.

Analytical data prepared and managed in our analytical data management system is both digitalized and standardized, with context. As such, it lends itself to artificial intelligence (AI), machine learning (ML), predictive analytics, and other data science applications.

  • Get started with your data science project quickly with normalized, contextual data
  • Gain new insights by applying enhanced algorithms or improved visualization techniques
  • Drive strategic, data-driven decision-making
Customer Reviews
“Having access to a reference database of fully interpreted analytical data means we don't have to solve the same structure multiple times. Quick identification of known compounds allows us to concentrate on investigating the unknowns. We can combine our data and simplify our workflow, enabling easy, centralized access to information for data mining.”

Dr. Zarko Kulic
Scientist Schwabe Pharmaceuticals

“GSK have been using a global ADMS system with NMR, MS and biotransformation data in place for over a decade. We are generating knowledge too fast to stay in people’s heads. ACD/Labs has helped us create a repository of knowledge that doesn’t forget, doesn’t go senile, doesn’t retire, and doesn’t leave the company for a competitor”

Steve Thomas
Principal Scientist, GSK

“We have been able to get all the data into a central location making it available to the general user who can use it for numerous different applications”

Vijay Bulusu
Head Data & Digitalization, Pfizer

“I don't need to go into my ELN, to call my friend and ask for those method conditions or search for the method conditions from LIMS. I have it readily available and I can go and try to repeat the method in the lab”

Pankaj Aggarwal
LC Method Development Team Lead, Pfizer

“We have a fully searchable, gold standard database of NMR and mass spectra. It can be searched by PF number [Pfizer compound number], structure, and substructure. Scientists can do spectral matches. They can input NMR or mass spec and quickly answer the question “is there a spectrum or compound in the database that matches closely for this? Time spent searching for information is reduced way down”

David Foley
Senior Principal Scientist (NMR & MS Team Lead), Pfizer

Learn More about Analytical Data Management