Analytical Data Processing Software | ACD/Spectrus Processor

ACD/Spectrus Processor allows you to process, analyze, and report all your analytical experiments (NMR, LC/UV/MS and more) in a single, vendor-agnostic software application
Report results with a single click

Process, Analyze, and Report All your Analytical Data with ACD/Spectrus Processor

Handle all major analytical chemistry data in one software interface: NMR, LC/MS, GC/MS, IR, Raman, and more

Option to process data manually or automate routine processing workflows
Assisted spectral analysis, interpretation, and structure-spectrum verification
Powerful search capabilities for in-house and commercial spectral libraries
One-click, comprehensive reports and publication-ready data

Import All your Analytical Data into a Single Vendor-Neutral Software Environment

Import data from different analytical techniques directly into Spectrus Processor.

The software supports most major instrument vendors, industry standard formats, and open source formats.

"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)

Freedom to Process & Analyze Data Away From the Instrument Software

Spectrus Processor is ideal for processing or re-processing analytical data away from the instrument.

Save time and effort by learning to use just one software interface for handling all your analytical data
Preserve valuable instrument time for data acquisition

"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)

Typical users of Spectrus Processor include:

Organic/synthetic/medicinal chemists that want to process and analyze data at their desk

Analysts that run a variety of experiments and/or want to preserve instrument time

Visualize your Analytical Data Together for Fast, Confident Answers

More than one analytical experiment is often used to help characterize samples and identify chemical structures.

Spectrus Processor assembles related analytical and chemical information together in one interface.

This connected, assembled data provides convenient visualization of complimentary data resulting in faster, more confident decisions.

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

Accelerate Data Analysis with Powerful Database Search Capabilities

Spectrus Processor offers a variety of parameters for searching internally created and commercially available databases to assist with spectral analysis and interpretation.

Database searches are chemically intelligent—search by a variety of structure, substructure spectral, and text-based parameters. Search results are overlaid on the query spectrum with colored highlighting of matching signals for easy interpretation.

Review of spectral databases helps accelerate analysis, while the ability to re-process and re-interpret internally collected spectra can provide clarity and answer new questions.

Report with Ease

Create comprehensive multi-technique reports, with a single click, that include:

Annotated spectra and chromatograms
Peak tables
Interpretation/analysis notes
Zoomed spectral regions of interest
Chemical structures, reaction schema etc.

Customize reports and create templates for future use
Assemble publication-ready data using popular journal templates
Export results to Adobe PDF or copy/paste to Microsoft Word and PowerPoint

Easily create comprehensive multi-technique reports to communicate your research

Highlights of Technique-Specific Processing and Analysis

NMR
MS
Chromatography
Optical
Other Techniques

Nuclear Magnetic Resonance Data Processing and Analysis with Spectrus Processor

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
Perform manual and/or automatic data processing: Fourier transformation, calibration, peak picking, integration, multiplet analysis etc.
Assistance with spectral analysis and interpretation:

Attach chemical structures to a spectrum for real-time visual feedback on peak/atom assignments
Easily 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

Conveniently generate formatted multiplet reports on the fly

Add NMR Predictors to your installation to compare the experimental and predicted spectrum for a given structure, and more. Read more about NMR Predictors.

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

Mass Spectrometry Data Processing and Analysis with Spectrus Processor

Import LC/MS, LC/UV/MS and GC/MS data from AB SCIEX, Agilent, Bruker, LECO, PerkinElmer, Shimadzu, Thermo, Waters, and more
Perform manual and/or automatic data processing: peak detection, generate extracted ion chromatograms (XICs), total ion chromatograms (TICs), and total absorbance chromatograms (TACs)
Assistance with spectral analysis and interpretation:

Automatic extraction of relevant chromatogram from structure/formula/mass
Automatic confirmation of mass/molecular formula
Attach chemical structures to chromatographic peaks to evaluate consistency through color-coded 'MS Match'
Screen peaks/total spectra against spectral libraries to accelerate compound identification

Comprehensive one-click reports, including annotated chromatograms and spectra

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

Chromatography Data Processing and Analysis with Spectrus Processor

Import chromatographic data from Agilent, AB Sciex, Bruker, Shimadzu, Thermo Scientific, Perkin Elmer, Waters, and more
Perform manual/automatic data processing: peak detection, smoothing, baseline correction, and integration
Conveniently visualize chromatograms in a series
Conveniently visualize chromatograms in a series:

Automatically calculate peak areas
Assign chemical structures to chromatographic peaks
Search the available Applications Database (1444 HPLC/UHPLC applications, and 275 GC applications with structure assignments)

Create reports with structure assignments, method parameters, peak tables, annotations, and chromatograms

Easily attach structures to chromatographic peaks
Report chromatographic results with method parameters, peak tables and annotations

Optical Data Processing and Analysis with Spectrus Processor

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, Perkin Elmer, Shimadzu, Thermo Scientific (Nicolet, Galactic), and more
Perform manual/automatic data processing on single and multiple spectra: baseline correction, peak picking, smoothing
Conveniently visualize spectral series
Assistance with spectral analysis and interpretation

Attach chemical structures to spectra and assign peaks to structural fragments
Verify chemical structures using the knowlegebase of spectra-structure correlations or available 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 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

Processing and Analysis for additional techniques with Spectrus Processor

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

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

Resources

Webinar
How to be a Spectral Superstar—NMR & MS Analysis Made Easy

See how to process NMR and LC/MS data with Spectrus Processor, verify spectrum/structure fit, and generate reports.
Watch on Demand

AppNote
Multi-Technique, Vendor Neutral Analytical Data Handling for Chemists

Read how the software can be used to process data away from the instrument to help answer the question "Did I make what I think I made?"
Read more

Case Study
Takeda Streamline Analytical Handling with ACD/Spectrus Processor

Read how the purchase of a new UPLC instrument motivated Takeda to simplify analytical data processing for their Process and Medicinal chemists by deploying Spectrus Processor.
Read more

AppNote
Replacing Pen and Paper in the Laboratory

The Max-Planck Institute for Biophysical Chemistry have replaced their paper lab journals with the ACD/Spectrus Platform to access all of their data via an interface that they created and optimized in house.
Read more

Poster
Detection and Identification of Illicit Drugs and Cutting Agents in Seized Street Drugs (Poster)

Describing the use of a NMR spectrometer for the acquisition of standard drugs, the preparation of a database using ACD/Labs Spectrus tools, and examples of how it can be used to identify seized street drug samples.
Read more

Poster
A New Method for the Reliable Detection of ¹³C Multiplets of Fluorine Containing Compounds

Here we present an analysis method that reliably peak-picks and identifies multiplets in the 13C spectra of organic compounds. This technique is based on accurately predicting the 19F coupled 13C spectrum of the proposed compound.
Read more

Advanced Processing, Analysis, and Knowledge Management for All your Analytical Data

For scientists that require more advanced functionality, ACD/Labs offers applications that provide advanced processing and analysis, and the capability to create databases to preserve and share searchable knowledge.

Characterization of structures and mixture components by NMR

Advanced component identification and structure characterization by MS

Property predictions and method development tools for robust separations

Advanced tools for optical and curve data, plus multi-technique databasing

Ready to learn more?

Contact us to request a demonstration of our software, or to answer any questions you may have.

Multi-Technique, Vendor-Neutral Analytical Data Processing & Analysis