GB2350041A

GB2350041A - Interactive control of measurement and evaluation in chromatography, spectroscopy or electrophoresis on a video display unit

Info

Publication number: GB2350041A
Application number: GB9923560A
Authority: GB
Inventors: Carsten Basmann
Original assignee: Bruker Daltonik GmbH
Current assignee: Bruker Daltonics GmbH and Co KG
Priority date: 1998-10-05
Filing date: 1999-10-05
Publication date: 2000-11-15
Also published as: GB9923560D0; DE19845699C1

Abstract

The invention consists of using the well-known method of "drag and drop", implemented in many commercial programs for moving texts, figures, or graphic elements, to copy peak-related data from a graphically represented peak, from a chromatogram or spectrum into a target window, the selection of copied peak data and the type of depiction in the target window being dependent on the contextual significance o0f the target window. For this purpose, the peak is first highlighted using the mouse. It should thus be possible, for example, to click on a highlighted mass spectrometric peak with the mouse and drag it into a target window for measurement of a fragment ion spectrum of this ion type, the mass of the ions from this peak being displayed there. If, however, the peak is dragged into a window for determination of peak resolution, the measurement values for the peak profile are thus transferred and the resulting calculated resolution is displayed.

Description

1 2350041 Method of Interactive Control in Chromatography or Spectroscopy

The invention relates to the interactive control of measurement and evaluation methods in chromatography, spectroscopy or electrophoresis on a video display unit (VDU).

The fast, interactive control of measurement methods using "intuitive actions" via mouse and display screen (VDU) and pointing device (referred to herein collectively as a "mouse",) is becoming more and more important in chromatographic and spectroscopic application areas. The term "mouse" as used herein is intended to mean any device for controlling the position of a screen pointer, for enabling interaction with a VDU. The software with the simplest and clearest operation becomes increasingly a decisive factor when buying an expensive spectrometer.

The term, "intuitive actions" as used herein signifies those control actions which are so easily accessible to the user that they can be remembered and performed independently after seeing them once and thus require very little effort. Especially significant are those actions which are also performed in the same or at least a similar way in other programs that the operator uses daily.

In all chromatographic, spectroscopic and electrophoretic methods, there are so-called peaks (sometimes bands) which are displayed graphically in a chromatogram, a spectrum or an electrophorograrn on the VDU. These peaks or bands usually correspond to substances or types of ions of substances, and are each linked to at least one pair of numbers, an identification value on the one hand and a quantity or intensity value on the other. In a chromatograrn, the numbers are generally retention time and peak height, in a mass spectrum they are mass number and intensity, and in a UV absorption spectrum, frequency and absorption strength. However, peaks also represent further data such as resolution (peak width), recognizability (signal-to-noise ratio), and much more. Peaks consist of a series of individual measurement values of the peak or band profile for subsequent calculation, and the above-mentioned values like mass, resolution, signal-to-noise are derived from this series by evaluation methods. Furthermore, a peak may represent data for ion origin (sample name, parent ion mass for daughter ions). Subsequent measurement and evaluation methods each require quite different sets of peak data.

Measurement and evaluation methods are frequently controlled interactively using the mouse. But transfer from mouse to keyboard operation is unavoidable in many cases in those methods mentioned, for example when a daughter ion spectrum must be scanned for an ion type depicted as a parent ion mass spectrometric peak. It is then necessary to read off the mass of the ion peak (for which there are usually mouse-controlled tools in specific display windows) BFA 71/98 2 and to enter this mass into a table for scanning fragment or daughter ions. In a similar manner, the intensity of the peak must be read off if the concentration of the associated substance has to be determined from this peak.

The changeover from mouse to keyboard for these interactive controls is not ergonomic and is 5 increasingly felt to be bothersome and slow.

In current programs for text processing, spread sheets and plotting, certain actions have become established for the mouse. For example, highlighted text sections, figures or graphic elements can be moved in a simple manner using the mouse by means of the "drag and drop" method. The highlighted element is clicked with the mouse and simply moved across the screen with the mouse key depressed. FEghlighting such an element can also be done using the mouse. This method has become established because it is extremely intuitive, But up to now no transformation of the element into another form of representation takes place, for instance no enlargement or reduction. The element is simply moved from one place to another. In some cases, it inserts itself precisely at the target location without the user having to take trouble with the targeting.

The invention seeks to provide a simple, "intuitive" mouse action for the interactive control processes necessary for the measurement or evaluation of chromatograms, spectra or electrophorograms. The invention also provides an appropriate computer program for carrying out such processes. In accordance with the invention, the mouse is able to start calculations or measurements on individual peaks or on entire peak ranges without the necessity to use the keyboard.

The invention provides a computer program for the interactive control of a chromatograph, spectrometer or electrophorograph, employing a computer equipped with a visual display unit (VDU) and pointing device, wherein the computer program is such as to produce on the VDU a graphical display of a chromatogram, spectrum or electrophorograrn respectively, and a graphical display of a target region, and wherein "dragging" a peak shown on the VDU onto the said target region causes measurement data associated with the peak to be processed by the computer, such that information relating to the said peak is displayed in the target region, or such that the preparation of further measurements is dependent on the target region onto which the peak is dragged.

The invention also provides a method for the interactive control of a measurement or evaluation method using a computer equipped with a visual display unit (VDLD and pointing device, based on data from a peak or peak range of a chromatogram, spectrum or electrophorograrn graphically displayed on a visual display unit screen, which method comprises copying peak data or peak range data by "dragging" a peak shown on the VDU onto a target region of the VDU screen, in order to cause measurement data BFA 71/98 3 associated with the peak to be processed by the computer, wherein the kind of processing, the display of resulting data or icons in the target window, or the preparation of further measurements is dependent on the target region onto which the peak is dragged.

In accordance with the invention the known method of "drag and drop" is employed to initiate the measurement or evaluation of a graphically represented peak (which term as used herein is intended to include a peak range). In the preferred method, the 'Aragginj of a peak does not simply move the peak, (which the user would never expect, and which makes no sense in the context of the kind of application in question) but instead causes corresponding data to be copied into a target screen area (generally, a target window) of the desired measurement or evaluation method. The actual selection of the type of data from the peak, the representation of data in the target window and way in which the data is processed are dependent on the contextual significance of the target window. They are generally arranged so as, as far as possible, to correspond to the user's expectations. In particular, graphic depiction of the peak can be automatically converted into a number, a multiple number or a symbol into the target window. The nature of the display which appears as a response in the target window may also be made dependent on the target window. For example, by Mragging and droppinj into a target window called '1ntegrated area", the corresponding measurement values from the peak profile can be copied and the integration value over the peak area calculated from the data for this peak and displayed automatically in the target window.

In a preferred embodiment, a peak (or peak range) is first marked by simply clicking on it (or "lassooing' it), in known manner, to highlight the location of the peak maximum. The highlighted peak can then be dragged using "drag and drop" on to a target screen area, which may be a command button or icon, or a window, for example a number window, data management window, or command window. Depending on the contextual significance of the target screen area, the identification value (calculated precise mass, frequency, retention time), the quantity value (intensity, absorption, peak height), a calculation result (resolution, area integral) or a handling command for this peak (e. g. measurement of daughter ion spectrum) is then automatically entered into the target window. For example, if the peak is simply dragged into a window to depict the complex tree view of daughter and granddaughter ion spectra to be measured, it can be automatically registered there as an icon at the appropriate location in the family tree of the daughter ion spectra and act as a command for measurement of the associated fragnnent spectrum.

This kind of working is extremely intuitive. Since a peak has a fixed location within a spectrum and only makes sense there, the user certainly does not expect dragging of a spectrum peak to result in moving of the graphic spectrum peak. Rather, the user intuitively expects the "correct" numerical value of the peak, or the correctly parameterized command for further treatment, to be entered in the target window. At the moment of copying, the user need not be BFA 71198 4 aware at all which peak data are transferred and which calculation or measurement processes are started.

In a further preferred embodiment, the mouse action may be accompanied by a meaningful transformation of the cursor. Thus a normally diagonal, upwards pointing cursor can be changed into a horizontal pointer when clicking on a highlighted peak, and into a diagonal or straight downwards pointing arrow (as a symbol for "fiffing in data is possible here") when dragging into a valid dropping window. In fields where copying is not possible, a standard prohibition sign can appear as a cursor.

A number of preferred embodiments of the invention are illustrated in the accompanying drawings, which show three different ways of highlighting peaks:

Figure I A shows highlighting of a peak maximum. This can, for example, be achieved by clicking with the mouse in a peak-free area to the right of maximum. The maximum is then automatically searched for. As illustrated, highlighting usually consists of a coloured bar.

Figure IB shows the highlighting of a peak area around a peak. This highlighting is generafly achieved by dragging with the mouse, with the mouse key depressed. Usually a colored background is used for representation.

Figure I C Mustrates the highlighting of a peak group, again achieved by dragging with the mouse.

All these highlightings can be clicked on with the mouse. By dragging into a different field, data associated with the peak or peak group are transferred to the target field, according to this invention, whereby the selection of data and further processing are dependent on the contextual significance of the target field.

Before application of the method according to the invention, the user calls up a spectrum, a chromatogram or an electrophorogram, which is then graphically displayed with peaks or bands onto the screen, either from a fresh measurement or from the memory of the connected data system. In addition to this graphic window, the user calls a management window on the screen, for the control of further measurements or evaluation of the displayed measurement data. There are target windows within the management windows for entering commands or data for further processing. Many of the commands or data are connected to individual peaks or peak groups of the graphic representation. According to the prior art, selected peak data would now be manually entered into the target fields by the user via the keyboard.

An example will explain this prior art method. There is a daughter ion mass spectrum with ion peaks on the screen. The user would like to measure a granddaughter ion spectrum from one of the daughter ion peaks displayed. To do this, he also calls up a management window for

13FA 71/98 measuring daughter ion spectra onto the screen. This contains a table for MS/MS measurements in which the parent ion for the presently shown daughter ion spectrum is also entered. He now enters the mass of the ion type for which he requires a granddaughter ion spectrum into a table position specified for the next generation of daughter spectra. The mass of the ion type has to be read from the scale of the daughter spectrum and entered manually via the keyboard. The measurement now is performed by the connected mass spectrometer either by manual or automatic start.

In a favourable embodiment of the method according to the invention, the peak within the daughter ion spectrum is now highlighted simply using the mouse, for example by clicking within a peak-free area to the right of the peak maximum. The program in the background now automatically searches for the maximum of the peak and highlights this, for example, with a vertical line in a previously chosen color, as shown in Figure 1A_ Subsequently, the user can click on the highlighting with the mouse and, without releasing the mouse key, drag it into a target window outside the spectrum representation, in this case into the table position for measurement of granddaughter ions. During the move, the cursor has changed into another icon, e. g. a horizontal arrow, a basket, or a small graphical peak, and over the table position changes again into a downwards pointer, which indicates that it is possible to copy peak data into this field. After releasing the mouse key, the mass of the daughter peak for which the granddaughter spectrum is required automatically appears calculated from the peak data - in the target window. The user need not first read the mass of the peak maximum and enter this into the target window via the keyboard.

Even more favorable is the method according to the invention for a different type of management of daughter ion spectra over several generations. Here, use is made of the "tree view" known from many programs for managing stored data. This tree view can be used precisely for administration of family trees of daughter, granddaughter, and greatgranddaughter ion spectra. The generation of daughter ion spectra are shown here in a tree view window, in the standard fashion, as branches of a tree-like structure which show the sequence of generations and the mutual relationships of the spectra to one another as icons. The icons can also display the mass of the respective parent ions for the daughter spectrum. If a peak is now simply dragged from a spectrum into this window with the tree view, according to the method of this invention, a new branch for the granddaughter ion spectrum to be measured is automatically set up at the correct location, and this spectrum is measured and displayed.

In mass spectrometry, one ion type does not consists ofjust one single peak, but rather of a peak group which includes peaks of various isotope combinations such as shown in Figure I C. In this case, selecting a single peak leads to the isolation and fragmentation ofjust this peak. If one wishes to measure the fragment ions for all ions in this isotope group, one can highlight the BFA 71/98 6 area extending over several peaks, for example by dragging the cursor with the mouse key depressed over the desired peak range. A selection field appears as a highlighted color strip. This range can also be copied into the tree view window by "drag and drop".

Another example relates to the calculation of peak characteristics from a specific range of the spectrum, chromatogram or electrophorogram. In addition to the peak graphic, a "peak characteristics" window can be brought to the screen by the user. In this window there are target windows with the names "Resolution", "Peak width", "Area integral", "Signal-to-noise ratio", "Centroid (I st moment)", "Skew (2nd moment)", "FBI (3rd moment)" and other target windows for application-specific characteristics. In this case as well, a peak range is selected within a spectrum, as can be seen in Figure 1B, for example by passing over it with the mouse. The selection field is now clicked on and dragged, according to the invention, into one of the target fields, and the calculated result of the required characteristic appears there.

These examples show only a small number of applications possible using the method according to the invention. A specialist in this field will very easily be able to work out an appropriate method for his specific measurement or evaluation problem.

0 BFA 71198 7

Claims

1. A method for the interactive control of a measurement or evaluation method using a computer equipped with a visual display unit (VDU) and pointing device, based on data from a peak or peak range of a chromatogram, spectrum or electrophorogram graphically displayed on a visual display unit screen, which method comprises copying peak data or peak range data by Mragging" a peak shown on the VDU onto a target region of the VDU screen, in order to cause measurement data associated with the peak to be processed by the computer, wherein the kind of processing, the display of resulting data or icons in the target window, or the preparation of further measurements is dependent on the target region onto which the peak is dragged.

2. A method as claimed in to Claim 1, including means for producing on the VDU a cursor image which changes in a meaningrul manner during the dragging operation.

3. A method as claimed in to Claim 2, wherein the cursor is represented normally as a diagonally upwards pointing arrow, as a diffirent icon during a "dragging" operation, and into a downward pointing arrow when passing over a valid target region.

4. A method as claimed in any one of the preceding claims, wherein the peak or peak range is first "marked" on the VDU.

5. A method as claimed in Claim 4, wherein the marking is carried out using a screen pointing device.

6. A method as claimed in Claim 4 or Claim 5, wherein the position of the peak maximum within the spectrum is marked.

7. A method as claimed in Claim 4 or Claim 5, wherein an area around a peak or peak group is marked.

8. A method as claimed in any one of Claims 1 to 7, wherein the target region is a window showing the identity value, the quantity value, a symbol or a calculation result, according to the type of contextual significance of the target window, as a response to copying.

9. A method as claimed in any one of Claims 1 to 7, wherein a mass peak or mass peak group is dragged into a tree view window for the representation of the family of daughter ion spectra, in which window a daughter ion spectrum icon is automatically added at the correct location, whereby a measurement of the corresponding daughter ion spectrum of the ions of this peak is prepared.

BFA 71198 8 10, Method according to Claim 9, wherein the daughter ion spectrum is measured automatically.

11. A computer program for the interactive control of a chromatograph, spectrometer or electrophorograph, employing a computer equipped with a visual display unit (VDU) and pointing device, wherein the computer program is such as to produce on the VDU a graphical display of a chromatogram, spectrum or electrophorogram respectively, and a graphical display of a target region, and wherein Mragging" a peak shown on the VDU onto the said target region causes measurement data associated with the peak to be processed by the computer, such that information relating to the said peak is displayed in the target region, or such that the preparation of further measurements is dependent on the target region onto which the peak is dragged.

12. A computer program as claimed in Claim 11, including means for producing on the VDU a cursor image which changes in a meaningful manner during the dragging operation.

13. A computer prograrn as claimed in Claim 12, wherein the cursor is represented normally is as a diagonally upwards pointing arrow, as a different icon during a "dragging" operation, and into a downward pointing arrow when passing over a valid target region.

14. A computer program as claimed in any one of Claims 11 to 13, wherein the peak or peak range is first "marked" on the VDU.

15. A computer program as claimed in Claim 14, wherein the marking is carried out using a screen pointing device.

16. A computer program as claimed in Claim 14 or Claim 15, wherein the position of the peak maximum within the spectrum is marked.

17. A computer program as claimed in Claim 14 or Claim 15, wherein an area around a peak or peak group is marked.

18. A computer program as claimed in any one of Claims 11 to 17, wherein the target region is a window showing the identity value, the quantity value, a symbol or a calculation result, according to the type of contextual significance of the target window, as a response to copying.

19. A computer program as claimed in any one of Claims 11 to 17, wherein a mass peak or mass peak group is dragged into a tree view window for the representation of the family of daughter ion spectra, in which window a daughter ion spectrum icon is automatically added at the correct location, whereby a measurement of the corresponding daughter ion spectrum of the ions of this peak is prepared.

BFA 71/98 9

20. A computer program as claimed in Claim 19, wherein the daughter ion spectrum is measured automatically.

2 1. A chromatograph, spectrometer or electrophorograph, employing a computer programmed with a program according to any one of Claims I I to 20 for the interactive 5 control thereof BFA 71/98