Macs in Chemistry

Insanely Great Science

Spectroscopy Applications for Mac OS X

I’m occasionally asked about spectroscopy applications that run under Mac OS X so I try to keep a list of applications that I can point to. I’ve just updated the list which has been steadily growing. One application I’d like to highlight is iNMR in many ways this application highlights the nature of Mac OS X specific applications, they tend to be beautifully designed, by developers who really understand the underlying science, and regularly update the application to add new features, rather sit contentedly on an application that they think is “good enough”.

If you look at the recent updates even point updates offer new features! The website is also a mine of
tips and information.

3.4.4

  • Alt-wheel to amplify the integral curves.

  • Cmd-wheel to zoom.

  • New general preference to leave a gap under the projections.

  • You can see an internal trace if you put a vertical mark on a 2-D plot.

  • The Overlay Manager contains two new fields (amplification factors for the projections/traces along X and Y).

  • You can alternatively change them with the scroll wheel (outside the Overlay Manager).

  • Magnifying the 2-D plot with the scroll wheel does not affect the projections.

  • When you pan till the end of the scale, there is no more expansion.

  • A new icon into the J Manager to generate persistent labels from the names of the multiplets.

  • Caps-Lock + click (with the integrator tool) splits an existing 1-D integral region.

  • Select a region with the normal pointer, then select the "info" tool, to stamp the distance.

  • New tabular Style for the J Manager.

  • Now you can define up to 30 systems.

  • Bruker INADEQUATE are recognized as having 2 independent axes.

  • The menu for spin systems into the Define dialog is as long as needed, and as short as needed.

  • Dynamic Simulation: the "step" is interpreted as a percentage value when changing a rate constant.

  • You can define relations between rate constants like: k13 = k12z.

  • The dialog to define the above z or other constants is "Simulate > Your Constants".

3.4.3
  • A couple of bug fixes.

3.4.2
  • Filter to import ParaVision files.

  • DOSY: the user can choose between a linear scale and a log scale.

3.4.1
  • New application for the simulation module: linear least square calculation of the concentrations into a mixture.

  • New console commands: choosefile(), resize().

3.4
  • Two reporting styles are stored: one for proton spectra and another for hetero-nuclear spectra.

  • The icon extract automatically translates a list of peak labels into singlet entries in the J Manager.

  • The progressive vertical offset between overlays can be adjusted directly in the main window (click & drag).

  • The Search module includes a generous graphic preview of the data.

  • If there is a script called autoexec.lua, it is applied automatically to any new FIDs.

  • A message invites the reader to install OpenBabel, only if required.

  • Importer for 2-D Spinsight spectra.

  • New console commands: solvent() and exit_to_iNMR()

  • Correct behavior of Page-Size windows (when they are reopened).

  • [ChemDraw molecules can be imported from the clipboard.]

3.3.9
  • The Bruker filter takes into account the vintage pulse programs ending in -tp, -sh, -gs and -st.

  • The Jeol filter takes into account the digital filter, when it is found.

3.3.8
  • Exotic weighting functions: adjusted sine/cosine, trapezoidal, Traficante, linear ramp.

  • Command rkpp().

3.3.7
  • The suppression algorithm skips the Bruker digital filter prologue.

  • The commands getf() and weight() have been extended.

  • The internal scripts can be auto-running.

3.3.6
  • Command phrow() to correct the phase of single rows in a matrix.

3.3.5
  • Contains a Spotlight plugin compatible with Mac OS 10.6.2.

3.3.4
  • A new module to tabulate arrayed experiments.

  • The baseline dialog reports which dimension is f-1, f-2 or f-3.

3.3.1
  • A new module to simulate a multiplet under all conditions (e.g.: in 2-D spectroscopy).

3.3
  • 3 memory leaks have been closed.

3.2.2
  • 3D-DOSY.

  • Real Time Smoothing of nD processed spectra.

  • Recompiled with XCode 3.2.

3.2.1
  • QR-DOSY (multi-exponential fitting).

  • The Bruker filter reads the parameters STRS and STSI.

  • First Point Multiplication of FIDs

  • The 2-D Peak-Picking can optionally show the intensities instead of the frequencies.

  • The Stacked Plot allows single rows.

3.2
  • Mono-exponential processing of DOSY spectra.

  • Fixes a problem into the dialog for 2-D baseplane correction.

3.1.5
  • This update is REQUIRED for the users of Mac OS 10.5.7.

  • Global Cross-Hair (synchronized in all windows).

  • Step window function.

  • Variable-length sine-bells.

  • New keyboard shortcuts for the keyboards without 'Home' and 'End'.

3.1.4
  • New menu command: Simulate List of Peaks.

  • New contextual sub-menu: Align notes.

  • Groups of notes can be moved together with the arrow keys.

  • A menu command has been renamed, a keyboard shortcut has been reassigned.

3.1.3
  • [scale dialog] New option: drawing can be clipped to a box (visible frame). This option can be independently activated for each subplot (inset).

  • There is also an associated keyboard shortcut: b.

  • The top margin of the 1-D plot can be dragged up and down.

  • Insets can have a grid, like the main plot.

  • New submenu (Split Plot) to create subplots (insets) with a single command.

  • The default weighting function for non-phase sensitive 2-D is the squared sine bell.

  • Restyling of a few dialogs. New default colors.

  • The dollar sign shows/hides the scale unit.

  • Textual notes can be rotated.

  • Key combinations Alt-4 and Alt-6 (substitute for Ctrl-4 and Ctrl-6 without entering in conflict with Spaces).

  • The unlocking key is stored within the personal preferences if the user is not an administrator.

  • The Bruker importer checks if the processed spectrum has been truncated.

  • Fixed a bug that prevented to export a portion of an hypercomplex spectrum.

3.1.1
  • The overlays are reproduced inside the insets.

  • The cross-hair tool is duplicated in synchronized windows.

  • New option before Synchronization: Do Not Tile (necessary if you have 2 monitors).

  • The Fast Plot is completely opaque.

  • 8 new palettes of colors 8.

  • New user preference and new shortcuts to change the colors of the Fast Plot.

  • Improved Alice filter.

3.1.0
  • It's a free upgrade, but requires a new key.

  • BRAND NEW MANUAL. It certainly contains a lot of typos.

  • It takes a little less to open the tools palette at start-up.

  • If a simulation appears inside a container, now the chemical shift labels are not shown.

  • New Preference: Fixed Size.

  • Removed Preference: Anti-Alasing (can't be disabled now).

  • Shift-J creates a note from the interpolator tip (used to be Control-click).

  • New contextual commands to copy a frequency value.

  • The custom formats don't change the amplification when applied.

  • Two commands have been moved under the Help menu (from the iNMR menu).

  • Stacked Plot in reversed order: now the spectrum at the bottom covers the other ones.

  • 1-D Baseline Correction can now be applied to a limited portion of the spectrum.

  • The syntax of the command perm() is different: it takes no arguments; the action is applied to the current selection.

  • other undocumented corrections.

3.0.3
  • Now with a Quick Look plug-in.

  • There are two options to customize the said Plug-in.

  • New version of the Spotlight plug-in.

  • The pulse sequence is visible within the metadata.

  • The relaxation delay is optionally annotated (shortcut: L).

  • The Open dialog remembers its size in Leopard too.

  • The manual is searchable.

3.0.2
  • Fixed a bug inside the search module.

  • An alert appears if a non-admin registers the program.

  • Recompiled with XCode 3.1.1.

3.0.1
  • The peak-picking can optionally show the line-widths.

  • The J Manager, if necessary, sorts the Js in decreasing order before generating a report.

  • [spin systems] generalized refreshing.

  • [spin systems] A new button to uncheck all parameters.

  • If you download a future upgrade with iNMR itself, it will be saved on the Desktop.

3.0
  • A new, faster engine.

  • Requires less memory.

  • Automatic Phase Correction of 2D experiments (2 algorithms).

  • New command: Phase Inversion.

  • A new button (“Reset”) inside the Manual Phase Correction Module.

  • Filter to import Philips data.

  • Filter to import unprocessed NMRPipe files.

  • Processing of 3-dimensional Varian spectra (all kinds).

  • Extraction of horizontal planes.

  • Single planes can be exported from a cube.


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