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Spectrus JS

Browser-Based Analytical Data Processing

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Spectrus JS Overview

Process NMR, LC/MS, and CG/MS Data from Anywhere

Spectrus JS lets you process and interpret your analytical data from any browser. Access a complete set of tools to analyze 1D and 2D NMR data in the browser of your choice.

Beginning this fall, you can also process LC/UV/MS, GC/MS from most major instrument vendors and access the most accurate NMR predictions on the market.

Browser-based software means it’s easy for users to get started without the hassle of individual software installation, so scientists and trainees can focus on their research and learning.

Benefits

Analytical Data Processing Made Simpler

Remote working comes to science

Run your samples in a central facility, and process your data from the comfort of your desk (or your own home). Spectrus JS works wherever you have an Internet connection.

Get started quickly

Jump right to working with your data. No hefty downloads or multi-page installation wizards required for individual users to set up.

Any OS, any device

Do you work in an organization where members use their own devices? Spectrus JS is browser-based for maximum compatibility. Work from Windows, Mac, or Linux.

Support users of all levels of expertise

From undergraduate students to expert chemists, any scientist can use ACD/Labs’ time-tested tools to analyze their data.

Scale with organizational growth

Flexible deployment options make Spectrus JS available to everyone from small research groups to international organizations.

Easy and interactive zoom, pan, vertical scale adjustment

Click on an atom from the structure and drag to a peak to do quick manual assignments

Interactively do phase corrections without any time lags

Stacked NMR Spectra in Spectrus JS

Configure the interface and stack spectra to suit your workflow

NMR Assignment Quality Indicators

Coming Fall 2022: Review the quality of each assignment to the structure

Assemble LC/MS Data with Chemical Structure

Coming Fall 2022: Assemble and process LC/MS data and make structure assignments to chromatographic components

View and Process the TIC and DAD

Coming Fall 2022: Display chromatograms (TIC, DAD) alongside spectral windows for mass and UV spectra

HOW IT WORKS

Analytical Data Processing Made as Easy as 1-2-3

Request a Consultation or Demo

  • 1 Open a browser window, enter the URL, and log in to your account
  • 2 Load and analyze your data—technique-specific tools become available when you open your project
  • 3 Create customized reports of your analysis in a single click
Customer Reviews
“I could not have asked for more than this innovative browser-based NMR processing software with all its accessibility benefits. Spectrus JS makes structure elucidation comfortable from anywhere with its intuitive, highly customizable, and super easy-to-learn interface.”

Kristóf Cank
Spectrus JS beta-tester & PhD Student, The University of North Carolina at Greensboro

“All-in-one software is always appreciated in core facilities. And this will be a popular NMR software system for academic and other large facilities because of its flexibility.”

The Analytical Scientist
2021 Innovation Awards

Product Features

Features of Spectrus JS

  • Portable analysis for users
    • Low computing power requirements
    • No download or updates
    • Log in from any device with a web browser and network connection
    • Resume processing or reprocessing data right where you left off
  • Intuitive interface
    • Clearly labeled tools minimize the learning curve
    • Choose the widgets you want to display and configure their size and position
  • Chemical Structure Integration
    • Import or draw chemical structures
    • Data is connected to chemical context:
      • Attach chemical structures to projects
      • Click-and-drag to assign atoms to peaks
  • Reporting
    • Create formatted, customizable reports
      • Include annotations, tabulated data from your analysis, chemical structures, data acquisition parameters, and more
  • Import 1D and 2D NMR data from major instrument vendors including Bruker, Agilent/Varian, and JEOL
  • Review the list of supported formats

  • Organize your data into projects
    • Synchronize assignments to a chemical structure across all spectra in a project
    • View multiple spectra within a project at once
  • Manual and automatic data processing tools
    • Fourier transformation
    • Phase correction
    • Peak picking
    • Integration
    • Multiplet analysis
    • Signal analysis (fully automatic peak picking, multiplet detection)
    • Solvent detection
    • Reference selection
  • Display the information you need including:
    • Spectrum parameters & corresponding data
    • Structure & corresponding data
    • Multiplet report
    • Tables of integrals, multiplets, peaks, annotations, dark regions, and spectral data
  • Common keyboard shortcuts accelerate routine processing tasks

NMR data processing in Spectrus JS is available now. Try it for free.

  • Background NMR Prediction:
    • Assisted analysis and interpretation of your spectra
    • Evaluate the quality of your assignments to the structure
    • Automatically assign peaks to the structure
    • Evaluate spectrum/structure consistency with Single Structure Verification (SSV)
  • NMR Prediction Add-Ons
    • Predict spectra from structures
      • Choose the prediction bundle to suit your needs:
        • 1D 1H and 13C
        • 1D 1H, 13C, 15N, 19F, 31P
        • 1D 1H, 13C, 15N, 19F, 31P and 2D 1H-13C and 1H-15N
    • Evaluate spectrum/structure consistency at a more rigorous level with Combined and Concurrent Verification (CCV)
  • Data import
    • Import LC, LC/MS, LC/UV/MS, GC, GC/MS, and MS data from most major instrument vendors, including Waters, Thermo Scientific, Shimadzu, and SCIEX
    • Open multiple data sets at once across browser tabs

    Review the list of supported formats

  • Organize your data into projects
    • Connect related chromatographic and spectroscopic/spectrometric data
  • Label chromatographic traces and annotate your data
  • Data processing
    • Peak detection (manual or automatic)
    • Integration (manual or automatic)
  • Display the information you need including:
    • Chrom Channel Display
    • Spectral Channel Display
    • Parameters/Metadata Display
    • Audit trail
  • Assignment suggestions
    • Verify chemical structure assignments with on-the-fly isotope pattern calculation
  • Create customizable reports as you see on screen to paper
  • Save customized templates for each user or across all users
Deployment/Integration Options

Hosting Spectrus JS

Spectrus JS is made available to individual users from a central server.

  • Are you a large organization or institution?
    Host Spectrus JS on your organizational intranet or cloud
  • Are you a smaller research group or class?
    Host Spectrus JS from a central computer. Team members log in from their own devices/browsers.

One Server, Many Browsers

As an individual user, you’ll log onto Spectrus JS from your browser. No need for software installation; just create your account and start working.

  • Supported operating systems and browsers
    Windows, macOS, Linux, Chrom, Safari, Edge

Compatible with All Your Instruments
and Techniques

Browser-Based NMR Data Processing is Available Now–Try it for Free

By submitting this form, you are requesting a free 3-week trial of NMR data processing functionality of Spectrus JS and granting permission for ACD/Labs to follow-up with you regarding Spectrus JS.

Please use your organization’s email address in your request. 
Trial requests where the email address is from a free email provider will not be approved.

Account details will be shared typically within 1-2 business days after your request is received.


NMR

VENDOR DATA FORMAT EXTENSION Comments
ACD/Labs Spectrus *.spectrus
SpecManager *.esp
Acorn NMR, Inc. NUTS *.fid, *.nmr, *.2d
Agilent (Varian) VNMR, VnmrJ, Spinsight data, *.fdf, fid0001.fdf, *.txt, fid, phasefile, data* Required parameter files:
acq, proc, procpar
Optional parameter files:
acq_2, text
Bruker DISNMR, UXNMR, XWINNMR, WinNMR, TopSpin *.ser, *.rr, *.fid, *.1r, *.1i,
*.2rr, *.*
Required parameter files:
acqus, procs, acqu2, proc2s, *.fqs, *.fa1, *.fa2, *.fp1, *.fp2
Optional parameter files:
title, intrng, *.tit, *.ti2
Thermo Scientific picoSpin *.jdx
Magritek SpinSolve *.par, *.1d, *.2d
Nanalysis NMReady *.dx

 

Mass Spectrometry

VENDOR DATA FORMAT EXTENSION COMMENTS
ACD/Labs Spectrus *.spectrus
SpecManager *.esp
Agilent 1100 Series LC/MSD Quad and Ion Trap Systems *.ms, *.yep DAD data and single wavelength chromatograms. Splitter available.
ChemStation *.ms Splitter available
MassHunter (6000 series) *.bin Entire *.D folder should be used. Agilent component requires Microsoft .NET version 2. DAD can be imported and MS/MS split controlled
Bruker Compass (accurate mass data) *.d Entire *.D folder should be used. Bruker component requires Microsoft .NET version 3.5. Possible issue noted for MaXis Impact data
SCIEX Analyst *.wiff, *.wiff.scan Single mass spectra, LC-MS and most LC-MSn imported. Splitter available. UV data not currently imported.
LightSight—Spectra are supported via export to NetCDF
Analyst QS *.wiff Single mass spectra, LC-MS and most LC-MSn imported. Splitter available
Analyst TF *.wiff
Shimadzu Corporation GCMSsolution *.qgd GC-MS data
LabSolutions *.lcd, *.qgd ioModule supports QTOF data and TIC or SIM traces
LCMS-IT-TOF *.lcd LC-MS and LC-MSn data only. Requires vendor software on same computer
LCMSsolution *.qld DAD data and single wavelength chromatograms. May require vendor software on same computer
Thermo Scientific Xcalibur *.raw Data splitting by Scan Filter parameters is available
Varian MassLynx *.raw All files in the folder containing the _functns.inf file are necessary for data import. Splitter available

 

Chromatography

VENDOR DATA FORMAT EXTENSION COMMENTS
ACD/Labs Spectrus *.spectrus
SpecManager *.esp
ChemStation, OpenLab ChemStation Edition *.D UV, LC-UV and LC-MS
Entire *.D folder should be used, may include ms, *.ch, *.uv files
SCIEX Analyst *.wiff LC-UV and LC-MS
Shimadzu Corporation LCMSsolution *.qld LC-MS, LC-UV and UV traces
May require vendor software on same computer
LCMS-IT-TOF *.lcd LC-MS and LC-UV1
Requires vendor software on same computer
Thermo Scientific Xcalibur *.raw LC-MS, LC-UV, and UV traces
Waters Corporation MassLynx *.raw LC-UV and LC-MS

1 To import *.lcd files from version 5.42SP2, vendor software should be installed on the same computer