Spectrus Processor™: Process, Analyze, And Report All Your Analytical Data In One Interface

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 characterization 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

How it Works

Intuitive Tools for Working with All Your Analytical Data

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

Product Features

Features of Spectrus Processor

General

• 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

NMR

• 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

MS

• 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

Chromatography

• 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

Optical

• 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

Other Techniques

• 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 Users

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

With Spectrus Processor you can:

• Apply the same processing workflow and characterization tools to your data for consistency
• Easily switch between data collected on different instruments
• 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 in v2025

What’s New in Spectrus Processor

• New parameters and metrics to support external standard qNMR workflows
• Customize the position of NMR integral curves
• Improved NMR baseline correction and ¹⁹F multiplet detection
• Additional NMR, LC, and MS formats supported with easier peak detection and reporting

What’s New in Spectrus Processor JS

• Process multiple MS or chromatography datasets simultaneously in separate browser tabs
• Improved component assignment across different XC/UV/MS datasets
• Improved chromatographic peak integration with manual peak splitting tool
• New Extracted Peaks Table widget for summarizing peak from individual extracted peaks