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The Informatics Platform for Standardized Analytical Data Handling in R&D

Standardized, Live Analytical Data for Your R&D Organization with Spectrus®

The Spectrus Platform uniquely empowers R&D organizations to digitize, process, assemble, and share connected analytical and chemical data.

 
Standardized Analytical Data
Chemically Intelligent Analysis
Live Analytical Data
Knowledge Sharing
Standardized Analytical Data
Chemically Intelligent Analysis
Live Analytical Data
Knowledge Sharing

Benefits of Managing Data on the Spectrus Platform

A Common Data Format for Analytical Data Standardization

Spectrus is the most viable platform for analytical data standardization today.

The Spectrus Platform offers a single, uniform data format for all major analytical techniques and instrument vendor formats (open source formats and emerging standards are also supported—including AnIML, JCAMP, ADF from Allotrope, and more).

Spectrus provides native support for >150 data formats—a result of decades-long partnerships with analytical instrument vendors.

Supported file formats

Chemically Intelligent Analytical Data Handling

Spectrus portfolio applications provide chemically intelligent tools for analytical data processing and interpretation, handling analytical data just like a scientist would.

Features include:

  • Chemical and biochemical structure-enabled software
  • Structure verification capabilities
  • Synchronized peak picking and assignment across NMR datasets
  • Peak tracking between chromatographic runs
  • Chemically intelligent database search
Database record of Aspartame with assembled, interpreted 1H NMR, 31P NMR, HSQC, and LC/UV/MS data. Hovering over atoms in the structure results in highlighting of the associated spectrometric peaks
Database record of Aspartame with assembled, interpreted 1H NMR, 31P NMR, HSQC, and LC/UV/MS data. Hovering over atoms in the structure results in highlighting of the associated spectrometric peaks.

Live Analytical Data for your Scientific Software Stack

DEAD DATA

  • Abstracted text, numbers, and images
  • Difficult to interrogate and review
  • Unsuitable for re-use

LIVE DATA

  • Rich form spectra and chromatograms
  • Interactive and intuitive for scientific review
  • Immediately available for re-use

Analytical data is typically stored as dead data in a variety of informatics systems including raw data archives (requiring access to vendor software for re-use), or scattered in vendor software silos.

Spectrus stores live analytical data that is searchable and may be reviewed, re-analyzed, and re-processed, expanding its value beyond the initial experiment. So the next time someone needs structure confirmation, to reassess a decision, or to provide proof to regulators, the data is at their fingertips.

Retain the Chemical Context of Analytical Data | Create & Share Knowledge

Context ensures that insights can be gleaned from data. Spectrus uniquely helps connect relevant chemical information, analytical data, interpretations, and meta data to preserve context. Contextual data is knowledge.

Chemical & Biochemical Structure Integration

The integration of structure representation in Spectrus enables direct correlation of structural features with analytical spectra and chromatograms, ensuring context.

A Central Repository of Analytical Knowledge with Chemical Intelligence

Rich, contextual, connected multi-technique analytical data stored in a central Spectrus database ensures that R&D organizations can store and share knowledge for effective decision-making and collaborative science.

Chemically intelligent search means you can search database records by structure, sub-structure, text/numerical values, and numerous spectral features (peak/exact/similar).

Knowledge in Spectrus databases is shared by R&D organizations across their global networks. Data may be accessed locally or remotely, in accordance with appropriate permission-based rules.

  • Process Schema for a multi-step synthetic reaction with connected analytical and process development data as seen in Luminata. Selecting any structure from the scheme displays all associated data for easy data access and navigation.
    Process Schema for a multi-step synthetic reaction with connected analytical and process development data as seen in Luminata. Selecting any structure from the scheme displays all associated data for easy data access and navigation.
  • High Throughput synthesis data for a 24-well plate in Katalyst D2D. Each plate location is associated with the reagents, products, synthetic yield, and related LC/MS data to support an efficient workflow and fast, effective decision-making
    High Throughput synthesis data for a 24-well plate in Katalyst D2D. Each plate location is associated with the reagents, products, synthetic yield, and related LC/MS data to support an efficient workflow and fast, effective decision-making

Products & Solutions on the Spectrus Platform

A variety of commercial-off-the-shelf (COTS) software on the Spectrus Platform provides tools for processing, analysis, and databasing of multi-technique analytical data.

Applications on the Spectrus Platform, both COTS and configured to align with particular workflows, provide value to scientists in many industries and areas of R&D .

Resources

This Strategy Brief is intended to help organizational stakeholders to review analytical data accessibility needs, provide an overview of ACD/Labs software and services, and propose practical steps for realizing an automated ADMS.
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In this white paper we provide commentary on factors that impact analytical data standardization and a vision of the considerations and requirements that such an undertaking should include.
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In an era where analytical instruments are becoming more and more sophisticated, and the amount and types of data collected are increasing exponentially, we partnered with Cell Associates and C&EN to conduct a formal industry survey on Analytical Data Management. Read this eBook to discover our key findings on how laboratories manage all the analytical data they produce.
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Commonly used informatics technologies do not effectively manage the unique challenges of analytical data management. While data abstraction serves a purpose, it also has limitations since important details, knowledge, and contextual information can be lost.
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Pfizer's Scientific Data Cloud (SDC) is helping scientists access information quickly and easily, respond to regulatory inquiries in a timely manner, and accelerating the product development pipeline. Read more about our joint webinar highlighting the use of ACD/Spectrus to handle analytical data within the SDC.
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Learn about the Pfizer Scientific Data Cloud and how they are utilizing ACD/Labs tools to address the challenge of managing analytical data and providing context-specific access to the information.
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