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Spectrus Processor

Process, Analyze, and Report All Your Analytical Data in One Interface

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Spectrus Processor Overview

Analytical Data Processing and Analysis for All Techniques and Data Formats

ACD/Spectrus Processor is a single software platform that processes and interprets all your spectrometric and spectroscopic data.

With this multi-technique, vendor-neutral application you can get answers from your data regardless of the instrument it was collected on.

Use Spectrus Processor to:

  • Process NMR, LC/MS, GC/MS, HPLC, IR, Raman, DSC, TGA data, and more
  • Interpret your data quickly and efficiently with built-in tools to assist
  • Assemble results from multiple experiments in one dashboard
  • Search in-house and commercial spectral libraries
  • Report your results and prepare publication-ready analytical data
Benefits

Why Choose Spectrus Processor?

Work with Your Data from Anywhere

  • Conveniently process and re-process data away from the instrument
  • Simplify your software learning with just one interface to master for all your processing and analysis

Handle All Your Analytical Data in One Application

  • Import data from different analytical techniques—NMR, LC/MS, GC/MS, HPLC, IR, Raman, etc.
  • Support for most major instrument vendors, and industry-standard or open-source formats

Free-up Valuable Instrument Time for Data Acquisition

  • When you’re not tied to processing your data on the instrument software it leaves the instrument free for data acquisition

Fast, Confident Answers from Assembled Analytical Data

  • Easily assemble all related analytical and chemical information together
  • Conveniently review complimentary data together for faster decisions

Accelerate Data Analysis with Powerful Database Search Capabilities

  • Search internally created and commercially available databases
  • Review search results overlaid on query spectra. Color highlighting of matching signals makes for easy interpretation.
  • Use chemically intelligent search—search by structure, substructure, spectral, and text-based parameters
  • Get clarity and answer new questions with easy reprocessing and reinterpretation

Report with Ease

  • Quickly create a comprehensive multi-technique report
  • Customize report templates to suit your needs
  • Assemble publication-ready data using popular journal templates

Handle a wide array of x,y data including thermogravimetric analysis (TGA) and differential scanning calorimetry (DSC)

See the ICH M7 Class for hazardous fragments with structure highlighting and data for similar structures in the knowledgebase

See spectral search results overlaid for easy comparison

Sort results with a single click

Visualize connected, assembled LC/UV/MS, 1D NMR, 2D NMR, and other analytical results for faster answers from your data

Conveniently process, analyze, view and manipulate 1D and 2D NMR data in an intuitive interface

'Match factor' offers convenient numerical evaluation of NMR spectrum consistency with a structure. Color Highlighting visually identifies the assignment of individual atoms with spectral peaks

Search commercial libraries, or the PubChem open source database of 13C NMR spectra, to help quickly identify known compounds in your sample

Report NMR data with a single click—formatted multiplet reports (with integral values, peak multiplicity, and J coupling values) are created on-the-fly during data processing

Import hyphenated mass spectral data (LC/MS, LC.UV/MS, GC/MS etc.) from all major instrument vendor formats into Spectrus Processor. Extract individual component spectra for analysis and review.

Receive real-time feedback on the consistency of a structure with the component MS spectrum of a particular chromatographic peak through 'MS Match'—color highlighting provides convenient visual feedback

Easily attach structures to chromatographic peaks

Report chromatographic results with method parameters, peak tables and annotations

Handle all your optical data (IR, Raman, UV-Vis and more) in a single software interface. Interactive tools aid spectral interpretation (placing cursor on the IR peak highlights the related structural fragment).

Overlay spectra with ease to facilitate functional group/structure identification. Overlaid spectra for Toluene and Styrene help confirm the identification of the illustrated compound

How it Works

Intuitive Tools for Working with All Your Analytical Data

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  • 1 Drag and drop your data files into the interface
  • 2 Use the technique-specific functions to process your data—peak detect/peak pick, integrate, smooth, correct the baseline, generate XICs/TICs/TACs, and assign structure
  • 3 Evaluate structure/spectrum consistency for MS and NMR data
  • 4 Use included optical databases to assign peaks to structural fragments
  • 5 Report your analysis
Customer Reviews
“All our routine analyses are being processed and reported using Spectrus Processor...it’s fairly intuitive and the users have been happy with it. In the short time I played with the IR tools I was able to get more out of the data than with the original instrument vendor software.”

Matthew Jones,
Head TBDOS Discovery Analytical Research, Takeda

“Spectrus Processor is a really powerful tool for processing NMR, MS, IR, and chromatographic data. It is very user-friendly and intuitive. One of its major strengths is that it is independent of the instrument manufacturer.”

Dr. Rainer Ebel
University of Aberdeen

“We provide our medicinal chemists with a dozen LC/MS, LC/UV, and NMR instruments from various vendors including Agilent, Bruker, Gilson, Thermo, and Waters. Using one tool to process and analyze all this data, instead of a suite of five or more, will certainly streamline the efforts of my group.”

Dr. Amin Mirza
Institute of Cancer Research

“We have been using Spectrus Processor to analyze our chemical and analytical data. The ability to review data from multiple analytical techniques in a single environment has been most beneficial for us. The interface is very user-friendly and the transition from our previous combinations of software was exceptionally smooth.”

Dr Karen Yuen
OTI Lumionics Inc.

Product Features

Features of Spectrus Processor

  • Import data from >150 instrument vendor data formats
    Review the list of supported formats
  • Perform manual and/or automatic data processing
  • Assisted analysis and interpretation of spectral and spectrometric data
  • Search commercial libraries or internally created databases (in ACD/Labs format)
  • Create comprehensive multi-technique reports, with a single click
    • Include annotated spectra and chromatograms, peak tables, interpretation/analysis notes, zoomed spectral regions of interest, chemical structures/structure fragments, reaction schema, and more
    • Export results to Adobe PDF or copy/paste to Microsoft Word and PowerPoint
  • Import 1D NMR data (1H, 13C, DEPT, etc.) and 2D NMR data (COSY, TOCSY, HMQC/HSQC/HMBC, NOESY, HETCOR etc.) from Bruker, Agilent/Varian, JEOL, and more
  • Fourier transform, calibrate, peak pick, integrate, and carry out multiplet analysis
  • Attach chemical structures to a spectrum for real-time visual feedback on peak/atom assignments
  • Evaluate spectrum/structure consistency using quantitative NMR Match Factor values
  • Search commercial spectral libraries or use the Known Structure Add-on for fast and efficient compound identification
  • Generate formatted multiplet reports on the fly
  • Import LC/MS, LC/UV/MS, and GC/MS data from Agilent, Bruker, LECO, PerkinElmer, SCIEX, Shimadzu, Thermo Scientific, Waters, and more
  • Detect peaks and generate extracted ion chromatograms (XICs), total ion chromatograms (TICs), and total absorbance chromatograms (TACs)
  • Automatic extraction of relevant chromatogram from structure/formula/mass
  • Automatic confirmation of mass/molecular formula
  • Attach chemical structures and structure fragments to chromatographic peaks to evaluate consistency through color-coded ‘MS Match’
    • Annotate spectral peaks with structure fragments
  • Screen peaks/total spectra against spectral libraries to accelerate compound identification
  • Comprehensive one-click reports, including annotated chromatograms and spectra
  • Import chromatographic data from Agilent, Bruker, PerkinElmer, SCIEX, Shimadzu, Thermo Scientific, Waters, and more
  • Peak detect, smooth, correct the baseline, and calculate peak areas
    • Conveniently visualize chromatograms in a series
    • Assign chemical structures to chromatographic peaks
  • Create reports with structure assignments, method parameters, peak tables, annotations, and chromatograms
  • Process and interpret data from a variety of optical techniques including:
    • Infra-red spectroscopy (IR, NIR, FIR, MIR, UV-Vis)
    • Absorption
    • Raman
    • Reflectance
    • Fluorescence
    • Phosphorescence
    • Circular dichroism (CD)
    • Spectroscopic ellipsometry
  • Import data from Bruker, JASCO, PerkinElmer, Shimadzu, Thermo Scientific (Nicolet, Galactic), and more
  • Process single and multiple spectra: baseline correct, peak pick, smooth
  • Conveniently visualize spectral series
  • Attach chemical structures to spectra and assign peaks to structural fragments
  • Verify chemical structures using the knowledgebase of spectra-structure correlations or included content databases
    • ST Japan IR Demo Library
    • IRDEMO
    • IR Assigned Polymers
    • Raman Assigned Amino Acids
  • One-click reports display key elements of your analysis
  • Handle a wide range of analytical data, including:
    • EELS (Electron Energy Loss Spectra)
    • Thermal analysis (DSC, DTA, TGA)
    • DMA
    • Calorimetry
    • Titrimetric methods
    • Voltametric methods
    • X-ray methods (powder diffraction, fluorescence, and photoelectron)
    • ESR spectroscopy
    • Kinetics
  • Perform various X- and Y-axis conversions and data manipulation manually or automatically
  • Attach chemical structures to curves
  • Conveniently visualize and compare series of related spectra
  • Perform spectral based database searches
  • Report your analysis with a single click

One-of-a-kind software to help you get answers from analytical data no matter the analytical technique or instrument vendor

All prices in USD. Exchange rate fluctuations may occur. If you prefer to purchase in your local currency, please contact us for a quote.

Verify your status as an academic/student for discount pricing, or contact us to discuss your eligibility.

  • Software License (1 year maintenance included) – $1,799.00
  • Software License (2 years maintenance included) – $2,029.00
  • Software License (3 years maintenance included) – $2,239.00
  • Subscription License (Maintenance included, billed annually until cancelled) – $720.00
  • 30 Day Free Trial – $0.00

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Deployment/Integration Options

Simplify Dereplication by NMR with the Known Structure Identification Add-On

Want to speed up the identification of compounds with NMR data? The Known Structure Identification Add-On includes a database of almost 100 million known structures from open chemistry databases (e.g., PubChem) along with their predicted 13C NMR signals. Quickly identify whether an unknown compound has already been characterized by matching its experimental 1D (13C NMR) or 2D (1H-13C HSQC and 1H-13C HMBC) signal entries to those in the database.

Compatible with All Your Instruments and Techniques

More Reasons to Use Spectrus Processor 

Why Choose Third-Party Software to Process & Analyze Data?

For your R&D, you’re choosing the hardware that works best for each need. Often, that results in a lab full of diverse instruments from multiple vendors. Each has its own software interface for data processing and analysis, and before you know it, you’re working with half a dozen programs. 

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Switch to a single interface with Spectrus Processor so you can:

  • Apply the same processing workflow and characterization tools to your data for consistency
  • Easily switch between data collected on different instruments without readjusting software interfaces and options
  • Review all the data for characterization of a sample together
  • Future-proof your lab so you can change instruments without retooling your analysis workflows
  • Reduce the overhead of training new colleagues on different software interfaces
Is Spectrus Processor Right for You?

Typical users of Spectrus Processor include

  • Analysts who run a variety of experiments and want to use one consistent interface to process and interpret data
  • Organic/synthetic/medicinal chemists who want to process and analyze data at their desk, away from the instrument

Spectrus Processor is successfully deployed in large and medium-sized R&D organizations with open-access labs, in companies with in-house service analytical labs, and in academic institutions.

What's New!

What’s New in Spectrus Processor v2021

  • Improved support for Shimadzu LabSolutions and Agilent OpenLab CDSs, and LC/MS data from Thermo Chromeleon
  • NMR—define co-existing rotamers, unfold folded 2D spectra, and integrate all peaks in series data
  • MS—annotate peaks with fragment structures and automate manual processing steps using the “Recording Log”
  • Chromatography—convert flat chromatograms into hyphenated data, subtract one DAD dataset from another, and an improved peak detection algorithm
  • Better search for complex structures that use graphical structures, structures with chiral atoms, and ranged values (e.g. melting point 50-100 °C, <100°C, >50°C)