Macs in Chemistry

Insanely Great Science

spectroscopy

ARIA2 (Ambiguous Restraints for Iterative Assignment)

 

I just came across a publication DOI describing ARIA2 (Ambiguous Restraints for Iterative Assignment) is a software for automated NOE assignment and NMR structure calculation.

ARIA comes as a software library written in the object-oriented programming language Python. The modular design makes it easy for the user to extend and modify the program. The GUI is based on the graphics libraries Tcl/Tk and Tix, interfaced by Python.

ARIA runs on Linux, SGI machines and Mac OS X.

More details can be found on the website http://aria.pasteur.fr.

I've added ARIA2 to the spectroscopy page.


Comments

Mnova updated

 

Mnova 11.0.4 (April 2017) has been released, this is another minor release with some bug fixes such as:

  • Improved NUS processing algorithm: some 2D experiments that showed unexpected noise artefacts are now processed properly by the improved NUS processing algorithm.
  • HSQC stripped transformed in Topspin files loads spectra correctly referenced.
  • All shortcuts (Mac version) are now fully functional.
  • Agilent LCMS files with negative ion traces are now detected appropriately.

Mnova is a multipage, multivendor, multitechnique and multiplatform analytical chemistry software suite designed as a container for various plugins.


Comments

Mnova 11.02

 

The latest version Mnova 11.0.2 is a minor release with improved  automatic phase correction algorithm as main feature as well as some minor bug fixes.

Mnova is a multipage, multivendor, multitechnique and multiplatform analytical chemistry software suite designed as a container for plugins to address different aspects of spectroscopy.

image-mnova

There is also a page dedicated to spectroscopy


Comments

Orange NMR update

 

Orange NMR has been updated.

Orange NMR is an App to predict 13C and 1H NMR spectra: draw a structure to see its spectrum. The accuracy of the algorithm is about 1.9 ppm for 13C and 0.21 ppm for 1H (RMSD=3.4 and 0.31 ppm correspondingly). The number of heavy atoms in structure to predict for free is restricted to 12 atoms. This restriction can be removed by purchasing additional licenses.

  • Instantly re-calculate spectrum while changing structure;
  • Predicted spectra stored in iCloud and synchronised among all iOS devices and Mac version (itunes.apple.com/app/orange-nmr/id680184249);
  • Email PDF report;
  • Zoom in spectrum;
  • Zoom in structure (important for iPhone users);
  • Option to display chemical shift values on structure;
  • Simple clean interface.

The prediction algorithm is derived by: K. A. Blinov, E. D. Smurnyy, T. S. Churanova, M. E. Elyashberg, A. J. Williams, Chemom. Intell. Lab. Syst. 2009, 97, 91

What's New in Version 2.4 More accurate 3J H-H couplings prediction.

There are many more science apps for mobile devices here.

Chemistry on Mobile Devices Meeting


Comments

Mnova 11 released

 

A new update to the popular spectroscopy application Mnova has been announced.

This is a major release that incorporates many new features in NMR, MS, Molecule Editor, Database, Verify and NMRPredict plugins. We have integrated a new PhysChem properties module as well as important enhancements in our Scripting Engine. This version has fixed several bugs.

There is also a page of spectroscopy applications here


Comments

iNMR test release

 

The latest update to iNMR version 6.0.0 is available for testing.

Version 6.0.0 requires Mac OS X El Capitan. Today only 60% of Mac users have it. This doesn’t seem the right moment for replacing version 5. In conclusion, version 6 is currently available for a few selected testers only. Anybody can apply. Testers will receive a key that is going to expire in December. The keys for version 5 are not valid for version 6.

iNMR is a high performance NMR analysis program.

fig_01

See also the spectroscopy page.


Comments

Orange NMR Updated

 

Orange NMR has been updated, with more accurate 4J HH couplings prediction and improvements to the peaks table.

Orange NMR is an App to predict 13C and 1H NMR spectra: draw a structure to see its spectrum. The accuracy of the algorithm is about 1.9 ppm for 13C and 0.21 ppm for 1H (RMSD=3.4 and 0.31 ppm correspondingly).

There are an increasing number of spectroscopy application available for mobile devices.


Comments

Topspin for NMR

 

I've added Topspin to the Spectroscopy page, this is an NMR processing package from Bruker. Looks to be free for academics.

In order to provide students, researchers and teachers with unlimited access to the best tools for off-line NMR processing, Bruker is making their market leading NMR processing software TopSpin available free of charge for all academic users.

There are also an increasing number of spectroscopy application available for mobile devices.


Comments

USPEX Universal Structure Predictor

 

I've added USPEX Universal Structure Predictor: Evolutionary Xtallography to the alphabetical listing of applications

A.R. Oganov, J.C. Schon, M. Jansen, S.M. Woodley, W.W. Tipton, and R.G. Hennig. Appendix: First Blind Test of Inorganic Crystal Structure Prediction Methods, pages 223–231. Wiley-VCH Verlag GmbH & Co. KGaA, 2010.


Comments

Orange NMR Updated

 

Orange NMR the iOS app to predict 13C and 1H NMR spectra has been updated, just draw a structure to see its spectrum.

What's New in Version 2.2

iOS 9 multitasking supported.

Optional calculation of MF, MW, Monoisotopic Mass and Elemental Composition added.

Ability to show terminal and all carbons on structure added.

Some minor bugs fixed.

Comments

ImageVis3D and Orange NMR updates

 

I've just got details of a couple of updates to mobile science apps.

ImageVis3D Mobile is a mobile visualization application one to visualize and share volume and surface data while you are on the go. With ImageVis3D (available for free at www.imagevis3d.com) and ImageVis3D mobile you can transfer your own data directly from the desktop to your mobile device.

What's New in Version 5.1 - new iOS 9 compatible UI (support for Slide Over and Split View) - numerous improvements in the rendering engine - slice viewer visualizes geometry in addition to volume data

imagevis1

Orange NMR is an App to predict 13C and 1H NMR spectra: draw a structure to see its spectrum. The accuracy of the algorithm is about 1.9 ppm for 13C and 0.21 ppm for 1H (RMSD=3.4 and 0.31 ppm correspondingly). The number of heavy atoms in structure to predict for free is restricted to 12 atoms. This restriction can be removed by purchasing additional licenses.

What's New in Version 2.1. Table of peaks added. Structure drawing enhanced: Touch and drag from bond to draw ring. Double click inside ring to make it aromatic. P and I elements added. Help added.

orangenmr

There are now an increasing number of mobile spectroscopy apps available.

Comments

SpeckTackle

 

The latest issue of Journal of Cheminformatics has a paper that might be of interest to a variety of people involved in spectroscopy or data visualsation. SpeckTackle: JavaScript charts for spectroscopy.

We present SpeckTackle, a custom-tailored JavaScript charting library for spectroscopy in life sciences. SpeckTackle is cross-browser compatible and easy to integrate into existing resources, as we demonstrate for the MetaboLights database. Its default chart types cover common visualisation tasks following the de facto ‘look and feel’ standards for spectra visualisation.

SpeckTackle is an open-source JavaScript library to create custom-tailored charts for spectroscopy in life sciences. Implemented charts exist for mass spectrometry, one- and two-dimensional NMR, UV/VIS, IR, and general continuous data use cases such as chromatograms.

The authors kindly supply a demo web page demonstrating different chart types and functions of the SpeckTackle library. Example data is embedded in the web page (800 kb file size). Click on the buttons at the top of the page to see the data displayed. For the Chromatogram, Difference Chart and Spectral Match click the button then the Add Data button.

Highlighting a section of the spectra expands the view and mouseover on the 2D NMR spectra provides a tooltip giving chemical shifts

I've added this to the spectroscopy resources page

Comments

Mobile Science Updates

 

Orange NMR has been updated 1H NMR prediction (12 atoms restriction) added.
Allow to draw structures with S, F, Cl and Br.
13C NMR prediction accuracy improved.

ElementalDB has been updated to version 2.1 to fix a bug to improve display under iOS8. ElementalDB is a really impressive demonstration of the computational abilities of an iPad, allowing chemical structure based searching of the 1.4 million structures within ChEMBL. There is a review of ElementalDB here.

iSpartan a interesting tool for molecular modelling under iOS has been updated.
Now 64-bit enabled.
Improved performance of graphics surface code
iOS 7 improvements for Save, Search by Name, and Sketch palette
Improved notification for job errors when using the Spartan Server feature

Comments

ChemDoodle Web Components JCAMP Interpreter

 

Displaying spectra on the web is usually a pretty minimal experience, often simply an image file. Whilst there a number of desktop applications for viewing spectra, web-based tools were often limited to Java plugins which have now almost completely fallen out of favour.

The JCAMP data format (1) for spectra is pretty widely used and we are starting to see javascript implementations of viewers. This very nice example uses the ChemDoodle web components to display the spectra and provide interaction. Hovering close to a nucleus that has a peak correlation defined will highlight that nucleus and any other nuclei in its group along with highlighting the corresponding peak. Conversely hovering close to a peak that has correlated nuclei associated with it will highlight the set.

(1) JCAMP-DX: A Standard Form for the Exchange of Infrared Spectra in Computer Readable Form ROBERT S. McDONALD and PAUL A. WILKS, JR. Appl. Spectrosc. 42(1), pp151-162, 1988

Comments

Chenomx NMR Suite

 

The latest update to the Chenomx NMR Suite has just been released, this includes a new batch processing wizard and several improvements. I checked with the developers and this update was built on a machine under Mac OS X 10.10 although the website had not yet been updated to include Yosemite compatibility.

There is a listing of spectroscopy applications here, and a comprehensive summary of compatibility of Scientific Applications under Yosemite here.

Comments

Topspin

 

I just added Topspin from Bruker to the list of spectroscopy applications.

Topspin is capable of data processing of 1D and higher dimensional NMR datasets including Fourier transform, window functions, baseline and phase correction, peak picking, integration, line shape analysis (Gauss/Lorentz, dynamic NMR, solids), relaxation and multiplet analysis, spectrum and Fid simulation, printing/plotting, quantification, AU/Python/Macro programming. Optionally NUS processing and small molecule structure elucidation (demo licenses available). For Mac systems the CPU must be capable of executing 64bit-instructions according to “Intel Core 2 Duo” processor type or newer.

Comments

Mnova 9.1.0 released

 

Mestrelab Research have just announced the release of the NMR application Mnova 9.1.0. This release fixes several bugs and incorporates many new features on NMR, MS, the Molecule Editor and the GUI.

This new version also includes the release of the Mnova Screen plugin, an automatic tool for the analysis of ligand screening NMR data.

It also includes a long list of bug fixes


Comments

iNMR has been updated

 

The very popular NMR processing tool iNMR has been updated

The new versions 5.3.7 (for Mac) and 2.3.7 (for Windows), both available since June 20, add Covariance NMR to the processing toolbox. This technique creates a symmetric square matrix, starting from any 2-D matrix. The result can look completely different from the starting spectrum, though the information contained is necessarily the same. An example is hsqc-tocy (a kind of hetero-correlation experiment). After normal processing, it has two different axes: a 1-H axis and a 13-C axes. Starting from here you can apply two different kinds of Covariance. The so-called Direct Covariance creates a symmetric H-H matrix. The so-called Indirect Covariance creates a symmetric C-C matrix. Both are homo-correlation plots.

A more detailed description is available here:

http://nmr-analysis.blogspot.it/2008/10/introduction-to-covariance-nmr.html

This link leads to the pioneer of the method:

https://research.chemistry.ohio-state.edu/bruschweiler/web-servers/370-2/

There are more spectroscopy applications for Mac OSX here

Comments

LSD and CASA added to spectroscopy page

 

I’ve just added to two applications to the spectroscopy page.

LSD (Logic for Structure Determination) is designed to find all possible molecular structures of an organic compound that are compatible with the experimental spectroscopic data.

Structure building relies on connectivity data found in 2D NMR spectra, without any reference to a chemical shift database. Molecular structures containing up to 50 non-hydrogen atoms were investigated by means of the LSD program. The measurement protocol that is required by LSD includes the recording of 1D 1H and 13C as well as 2D COSY, HSQC and HMBC spectra. The status of each atom must be defined. It includes the atom symbol, the hybridization state (sp3, sp2 or sp), the number of attached hydrogen atoms, and the electric charge. This part of the data set is most often easily deduced by the user from elementary chemical shift knowledge. The status of the heteroatoms is deduced from the elemental molecular formula.

The CASA (Computer-Aided Spectral Assignment) program is intended to assign 13C NMR resonances to the carbon atoms in a user-supplied molecular structure.

It relies on an exploitation of chemical shift correlations in 2D NMR spectra and, optionally, on a comparison between experimental and estimated chemical shift values. The assignment of all resonances is possible if the hypothetic supplied structure is the good one, assuming that CASA input data is correct. CASA may therefore be seen as a 1D/2D NMR-based automatic structure verification tool. The result of the CASA program is a set of lists of possible assignments.

Comments

iNMR 5.3.6 released

 

The very popular NMR application iNMR was updated recently to version 5.3.6. This is a minor update:

When the slider for the first-order phase correction reaches the end-of-the-run, a message appears at the center of the same dialog: "Move This!", meaning that, if you want to go further, it's enough to touch the "fine-coarse" selector.

I’ve updated the spectroscopy page to reflect this

Comments

rNMR added to spectroscopy page

 

rNMR is an add-on for R.

rNMR is an open source software package for visualizing and interpreting one and two dimensional NMR data. In contrast to most existing 2D NMR software, rNMR is specifically designed for high-throughput assignment and quantification of small molecules. As a result, rNMR supports extensive batch manipulation of plotting parameters and has numerous tools for expediting repetitive resonance assignment and quantification tasks.

I’ve added it to the spectroscopy page.

Comments

Spectroscopy apps for iOS

 

I’ve just been sent details of a number of iOS apps that would be useful to those involved in spectroscopy, (NMR, IR, MS) so I’ve added them all to the mobile science site.

Comments

Learn NMR FID

 

Learn NMR FID is a great teaching tool to learn the basics of NMR data collection and processing. Use simulated free induction decays (FIDs) and spectra to see apodization, noise and relaxation effects. Move peaks and see how the FID changes. Real and imaginary FIDs prior to and after processing are displayed as is the resultant spectrum after the Fourier transform.

There are more science apps for iOS on the mobilescience site.

I also thought I’d mention this framework that was brought to my attention recently. There is a trend to move massively parallel tasks to the GPU, GPU Image is a framework (BSD license) that simplifies the creation of GPU filters. This framework is built around OpenGL ES 2.0, so it will only work on devices that support this API. This means that this framework will not work on the original iPhone, iPhone 3G, and 1st and 2nd generation iPod touches. All other iOS devices are supported.

Comments

ChemDoodle Web Components 6 released

iChemLabs have just announced the release of ChemDoodle Web Components 6, this is a major update to their javascript based chemical structure drawing and rendering package.

One of the most important changes from a developers point of view is the external libs (jQuery, jQuey UI, jQuery plugins, glMatrix) are now included into the ChemDoodle scope. This offers several advantages, including eliminating all library conflicts, reducing the number of files required to be installed, and controls the versions used by ChemDoodle. You can now include these libraries yourself at any version and not worry about conflicts. To use the libraries inside of ChemDoodle, call them from the ChemDoodle.lib closure. When I created the interactive graph using FLOT this was one of the issues.

There is also a new EditorCanvas3D canvas which is the 3D component allowing you to interact with and alter chemical data as the 2D Sketcher does in 2D. The 3D editor supports many new WebGL features including picking, highlighting and measurements (distances, angles and torsions).

Lewis Dot Structure style bonds can now be rendered.

As well as editing and drawing structures ChemDoodle web components provides an means to simulate NMR and mass spectra in a web browser

There are also a number of bug fixes and other improvements.

Please Note

This update includes some major refactors, such as the renaming of the sketcher files and packages and inclusion of the external libraries internal to the ChemDoodle scope, so pay careful attention when upgrading.

Comments

iNMR Offers

I see the developer of iNMR has a number of opportunities to win copies of the excellent iNMR.

Details are here.

As we come up to the start of a new academic year there are also a couple of student promotions.

http://www.inmr.net/fall.html

http://www.inmr.net/annual.html

fig_01

There are more spectroscopy applications here.



Comments

Overview of SCM tools

It is sometimes difficult to keep the website up to date with some of the software that I don’t use and so I was delighted when Fedor Goumans contacted me to highlight some of the updates at Scientific Computing and Modelling. While ADF is still SCM's most widely used program, SCM offers a comprehensive modelling suite consisting of several different tools.

IRspectrumFerrocene

I have written a brief overview here.

Here is a list of the reviews available.



Comments

ChemSpider and spectral information

There was an interesting entry on the ChemSpider blog this week, apparently they are starting to capture spectral information

The RSC now encourages authors for several of our journals to supply extra information, structures and spectra in their original file formats – which are attached to the article as supplementary information. Already we’ve seen several submissions of data that we have incorporated into ChemSpider records, both enriching the ChemSpider database and also showcasing the research of these authors through their publications. In this way, the RSC hopes to encourage the addition of reusable data files to the research paper as the start of its efforts to promote increased data sharing within chemical science research. In a few short weeks we’ve received a number of submissions from authors that include key chemical structures as mol files and in some cases extra data including 1H and 13C NMR spectra as well as UV and IR spectra.

As you can see from this entry ChemSpider ID: 28945607 there are spectra associated with this record. unfortunately at the moment you can’t view them in Safari because the javascript looks for Internet Explorer and Firefox. Fortunately you can get around this by changing the user agent from the “Develop” menu in Safari.

temp1

Once you have done that you can see the spectra displayed using a Java applet.

chemspiderSpec



Comments

ACCEPT-NMR

Accept-NMR uses an input PDB file, generate symmetry-related copies of a biological molecule of interest, and predict specific user-defined classes of intermolecular contacts between these (using a user-defined distance cutoff). Sort and analyze the resulting contacts, and visualize the results using several visualization schemes in PyMOL. Predict NMR spectra, and specifically the positions of intermolecular contact cross-peaks, based on the contacts predicted and chemical shift table. It is written in Perl, utilizing Gtk2-Perl bindings to provide a cross-platform compatible graphical user interface,

Added to the Spectroscopy page.



Comments

Mnova 8.1.1 released

Mnova 8.1.1 is a minor release that fixes several bugs in Mnova NMR, MS and the installation process.

New Features
Capability to update gamma value of a DOSY spectrum depending on the detected nucleus

Bugs Fixed

  • Withewashed view looked wrong in 2D spectra
  • Peaks integrated using Peaks method did not get deleted
  • Problem copy/pasting a spectrum from Mnova to MS Word as OLE
  • Wrong order on assignments reported by Assignments script
  • Problems opening a document with deleted molecules and with the compounds table linked to the Page Navigator

There is a page of spectroscopy applications for the Mac here.



Comments

iNMR Reader for free

I noticed this in the iNMR newsletter.

FREE FOR EVERYBODY Only today 22nd Feb, anybody can ask for a free key for iNMR reader 5. No questions asked. iNMR reader 5 is a 64-bit application that requires Snow Leopard (or a later OS).

iNMR website

A new iNMR reader is available after many months. Instead of restarting from the old version, I have started from the full edition(which includes CPM, DOSY, relaxation times and many other things missing in the old reader), from which I have removed just three commands: Save, Export and Console. In practice it's the iNMR you have appreciated in the past year at a much lower price. Another thing that changes is the key: the old key isn't good. If you already have a license, please wait until March to install this new version and ask for the key. There is no upgrade fee to pay, but remember that a disposable license can't be moved to another computer. You will receive the key valid for your old computer. To ask for a new key, please send the old one back.





Comments

Collaborative Computing Project for NMR updated

The Collaborative Computing Project for NMR was updated last night. No details are available.

The Collaborative Computing Project for NMR (CCPN) is a project that aims to bring together computational aspects of the scientific community involved in NMR spectroscopy of biological molecules, especially those who work in the field of protein NMR. The CcpNmr software suite is a series of programs for macromolecular NMR spectroscopy integrated with the CCP data model. Between programs written by the CCPN, external contributions, and ‘outside’ programs integrated with the data model, it is the intention to provide one suite of programs to carry out all tasks needed in macromolecular NMR spectroscopy. The nature of the data model guarantees that any other program or suite that interfaces with the data model can be used alongside or instead of the CcpNmr suite.

CCPN will be giving a demonstration at the EUROMAR conference during the first week of July (see http://www.euromar.org/). They will also be handing out CDs with the latest release.

There is a page of spectroscopy applications for Mac OS X here.



Comments

iNMR 5.2.4 released

The latest Mac version of iNMR is 5.2.4, released today. Due to popular demand it restores the slider for zero-order phase correction, which reappears side-by-side with the knob that has been in its place for a whole year. Their function is equivalent. This seems to be a case where it's better to have redundant controls.


Comments

Added pycifrw to spectroscopy page

PyCIFRW provides support for reading and writing CIF (Crystallographic Information Framework) files using Python. PyCIFRW is written entirely in Python. While this makes parsing of large CIF files rather slow, it will run wherever Python runs.

Now added to the spectroscopy page

Comments

iNMR Updated

iNMR has been updated to version 5.2. This version supports Mac OS X 10.6. 10.7 and 10.8.

I’ve also updated the spectroscopy page.

Comments

iSpartan and iSpartan server

I was wondering when someone would use an iPad as the front-end to a fully featured modelling package running on a remote server, looks like Wavefunction have done a pretty impressive job with taking their sophisticated Spartan computational chemistry package from the desktop to mobile devices.

iSpartan creates molecules as familiar 2D sketches, directly converts these into 3D structures, and calculates low energy conformations. Atomic and molecular properties, NMR and infrared spectra, molecular orbitals and electrostatic potential maps are available from a 5,000 molecule subset of the Spartan Spectra and Properties Database (SSPD). The database may also be searched by substructure. Properties, spectra and graphical models of molecules in the SSPD subset are available for examination.

iSpartan Server is an available add-on to the iSpartan app. iSpartan Server installs on a Windows or Macintosh computer and converts iSpartan from an application whose primary utility is sketching molecules in 2D and visualizing them in 3D, into an open-ended molecular modeling research tool providing access to the full Spartan Spectra and Properties Database (SSPD), currently ~170,000 molecules) and to the computational engines used to produce the data in the SSPD. For molecules not included in the database, connection to iSpartan Server supports calculation of structures, properties, and spectra for all user generated molecules from iSpartan running on the iPad, iPhone, and iPodTouch.

iSpartanServer

There is a listing of science apps for iOS here

Comments

Maltcms

I’ve just added Maltcms to the spectroscopy page.

Maltcms, short for "Modular Application Toolkit for Chromatography Mass-Spectrometry" is an application framework mainly suited for developers working in the domain of bioinformatics for metabolomics and proteomics. Its aim is to provide reusable, efficient datastructures, abstracting from the various low-level data-formats like netcdf (ANDIMS), mzXML, mzData and mzML and providing consistent access to data features like mass spectra, chromatograms and metadata. Furthermore, Maltcms provides a platform for the implementation and execution of processing pipelines. New and existing algorithms can be easily implemented or included and executed together with existing processing elements

Maui - Maltcms User Interface is also in beta testing.

Maui is an application for visualization, exploration and processing of raw data from GC/LC-MS and GCxGC-MS experiments. Release 1.0 beta2 Available Features

  • chromatogram view (1D and 2D) with interactive selection of mass spectra and database query
  • integration of custom scripts for raw data and csv type data via Groovy
  • charting of csv and raw data
  • import and visualization of Maltcms processing results
  • interactive peak exploration
  • manual refinement of peak lists
  • statistical evaluation of peak tables
  • 3D viewer with interactive peak exploration for 2D chromatograms based on jzy3D
  • GNU-R integration
  • 3D PCA viewer
  • pipeline runner for Maltcms

Comments

OpenChrom

I’ve added OpenChrom to the Spectroscopy Page. OpenChrom is an open source software for chromatography and mass spectrometry based on the Eclipse Rich Client Platform (RCP). Its focus is to handle mass spectrometry systems (e.g. GC/MS, LC/MS, Py-GC/MS, HPLC-MS) data files natively. OpenChrom is able to import binary and textual chromatographic data files, such as *.D chromatograms from Agilent Technologies or NetCDF.

Comments

iNMR offers

Just got this message I thought I’d pass on.

The iNMR reader will remain at €39 for another 5 days only. Staring from Tuesday, it will return to its old (historical) price of € 50. The same applies for the student promo and the laptop extensions, everything that now costs €39 will cost €50 starting from next Tuesday.

iNMR is the only NMR software expressly written for Mac OS X, it uses Mac technologies and is tightly integrated with Mac OS X.

inmr

There is a listing of spectroscopy applications here.


Comments

iNMR5 Released

After many months of beta testing the latest version of the popular Mac dedicated NMR spectroscopy application iNMR5 has been released. The key new features are tabulated below.

  • 64-bit
  • Version 5 requires a 64-bit Intel chip and Snow Leopard. Version 4 is 32-bit Universal Binary and requires Tiger.
  • real-time dragging
  • When you drag the margins of the plot, or the integrals, or most of the objects, the plot is continuously updated. Overlay manager
  • The Overlay Manager becomes non-modal and can be enlarged to show the full path of the individual documents. Sorting the overlays is simpler and more transparent.
  • Manual phase correction
  • The zero-order correction is controlled by a knob that never reaches the end of the run. The fine-coarse selector has many more stops. The phase panel is more compact.
  • Other dialogs
  • “Units and Scales” and “Colors and Levels” change the corresponding plots as soon as you click into a control. The Preferences dialog includes a “Preview” button. The color panel is no more modal. When the open dialog is open, the corresponding menu item isn't dimmed anymore. The console is more compact than in the past, but can be enlarged at will.
  • Fit to overlay
  • Fitting a simulated spin system is visibly faster.
  • Cursors
  • The new cursors are more specific. The horizontal palette has a single row of buttons.
  • Info tool
  • The interpolator is faster, more predictable and more reliable.
  • Animation
  • The visual effect of the command ”New Page” is realistic.
  • Printing
  • The printed area is no more centered and no more clipped.
  • Tabulator
  • Shows an estimate of the T1.

iNMR

Depending on your existing license you may be eligible for a free upgrade, for other users there is a small upgrade fee.

There is a list of spectroscopy applications for the Mac here


Comments

iNMR progress on new version

I just got this message from the developer of iNMR Read More...
Comments

NMR shift Database

nmrshiftdb2 is a NMR database Read More...
Comments

MassXpert updated

MassXpert has been updated.
Read More...
Comments

Mnova 7.0 released

MestreLab have announced the release of Mnova 7 Read More...
Comments

iNMR Updated

iNMR Updated Read More...
Comments

kSpectra Toolkit

kSpectra Toolkit for Mac OS X a set of powerful tools for advanced time series analysis.
Read More...
Comments

iNMR version 4

iNMR is now at version 4 Read More...
Comments

Programming iNMR

Programming iNMR Read More...
Comments

Spectroscopy page updated

I’ve just updated the Spectroscopy page, added Insensitive (Incredible Nuclear Spin EvolutioN SImulation Tool Intended for Visual Education). Read More...
Comments

ChemDoodleSpectra

ChemDoodle Web Components have seen two major recent updates. Read More...
Comments

It just works

I’ve just been reading a discussion describing the trials and tribulations of trying to view and NMR using a variety of applications. A number of people have kindly offered help. Read More...
Comments

More Spectroscopy Applications

Updated the Spectroscopy application page to include:-

massXpert and xchromatogram Read More...
Comments

Spectroscopy Applications for Mac OS X

Updated the spectroscopy applications page. Read More...
Comments

iNMR link to DOSY toolbox

The importance of High Resolution PFG-NMR data for mixture analysis is steadily increasing but there is no single way to process such data, iNMR now has a two-way link to the DOSY toolbox.
 
Read More...
Comments

iNMR update

iNMR has been updated Read More...
Comments

mMass Updated

The Open Source Mass Spectrometry tool mMass has been updated and now has a new website. Read More...
Comments

Top MacInChem Searches

Top search terms used on MacInChem. Read More...
Comments