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Spectrus Processor

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

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

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

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

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).

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

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.

Overlay spectra with ease to facilitate structure identification

Structure verification metrics such as 'Match factor' offer convenient numerical evaluation of data consistency with a structure. Color highlighting provides convenient visual feedback.

See spectral database search results overlaid for easy comparison

Report results with a single click

How it Works

Intuitive Tools for Working with All Your Analytical Data

Try It or Buy It Request a Consultation or Demo

  • 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’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
Deployment/Integration Options

Spectrus Processor

The Original Multi-Technique Software

Spectrus Processor JS

Analytical Data Processing, Anywhere

Deployment Method Licensed, for local or cloud installation

Spectrus Processor is installed on individual computers or made available from an on-premises cloud installation.

Browser-based for greater accessibility

Spectrus Processor JS is made available from a central computer or server in your environment. Users log-in from their favorite web-browser.

Device Compatibility
Supported Techniques Broad support for all analytical techniques Support for xC/UV/MS and NMR data
Supported Data Formats See the formats supported by each product
Differentiating Features
  • Synchronized analysis of NMR data
  • Live, user-friendly reporting
Deployment Size For 1-1000 users, or more For groups of 5 users or more

Compatible with All Your Instruments and Techniques

  • FOSS
  • Jasco
  • Allotrope Foundation
  • Bruker
  • Varian
  • Agilent
  • Dionex
  • ThermoFisher
  • JEOL
  • Shimadzu
  • Hitachi
  • Tecmag
  • Sciex
  • Pistoia Alliance
  • PerkinElmer
  • Ocean Optics
  • Magritek
  • Leco
  • Stoe
  • Waters
  • TA Instruments
Try It or Buy It

One-of-a-Kind Software for All Your Analytical Data

Available for use as a desktop application or via your browser. Trial a version to see what’s right for you.

Ready to buy? See pricing options below.

Try the Desktop Application
Spectrus Processor

Try it in Your Browser
Spectrus Processor JS

Try for Free

Need results quickly? Buy Spectrus Processor online for instant download.

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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.

Try It or Buy It

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
Spectrus Processor Users

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.

Request a Consultation or Demo

What's New!

What’s New in Spectrus Processor v2023

  • Improved peak naming for xC/UV/MS data—import from CDS, define your own, and more
  • Consolidated visualization of mass spectral search results—query spectrum, hit spectra, meta data and structures, together
  • Compensate for NMR tube variability by normalizing the solvent integral in qNMR studies
  • Include integral assessment in structure verification by NMR
  • Expanded database search options
Learn More About Spectrus Processor