CN104634883A - Chromatographic workstation with fused peak baseline adjusting function - Google Patents
Chromatographic workstation with fused peak baseline adjusting function Download PDFInfo
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Abstract
The invention provides a chromatographic workstation with a fused peak baseline adjusting function. The chromatographic workstation comprises: a starting baseline unit for connecting a starting point and a falling point to form a preparatory baseline; a penetration determining unit for determining whether a baseline penetrates or not, triggering a baseline updating unit if so and triggering a baseline adjusting unit if not; the baseline updating unit for using points from a first end point to a top point in a point-by-point manner as experiment points if a penetrating point exists, and connecting the experiment points and a second end point to form a new preparatory baseline until no baseline penetrates, and triggering the baseline adjusting unit, wherein the first end point is a starting point, the second end point is a falling point and the top point is the top point of a first peak, or the first end point is a falling point, the second end point is a starting point and the top point is the top point of a last peak; and the baseline adjusting unit for using the newly formed preparatory baseline as an adjusted actual baseline. The chromatographic workstation has the advantages of reduction of the error in the quantitative analysis of the fused peak of a sample to be measured, improvement of the accuracy of quantitative analysis, simplicity and labor saving.
Description
Technical field
The present invention relates to thermometrically technical field, particularly relate to a kind of chromatographic work station with fusion peak base adjustment function.
Background technology
The chromatograph of current industry all provides chromatographic work station, chromatographic work station is equivalent to a host computer, complete the control to slave computer (i.e. chromatograph) on the one hand, analyzing and processing is carried out to the chromatographic data that slave computer collects, to reach the quantitative test to testing sample on the other hand.
The quantitative test of testing sample is depended on to peak area or the peak height at sample correspondence spectrum peak.The peak area at spectrum peak refers to the area that spectrum peak and baseline surround, and the peak height at spectrum peak refers to the distance of spectrum peak maximum to baseline.So the position of baseline will directly affect peak area and the peak height at spectrum peak and then the accuracy of impact to testing sample quantitative test, accurately determine that baseline is most important.
Divide according to degree of separation, spectrum peak generally includes detached peaks and merges this two type of peak, and detached peaks refers to that the spectrum peak that two peak-to-peak degree of separation are greater than 1.5, detached peaks are single spectrum peak; Merge peak and refer to the spectrum peak that peak and peak-to-peak degree of separation are less than 1.5, merge peak and comprise two or more spectrum peak.Degree of separation refers to the separation degree at two adjacent spectrum peaks, is chemical analysis field proper noun, also claims resolution.Divide according to baseline position, spectrum peak generally includes posivtive spike and this two type of negative peak, and the summit of posivtive spike is more than baseline, and the summit of negative peak is below baseline.
For fusion peak, as shown in Fig. 1 (a), for just merging the spectrogram schematic diagram of peak (namely merging peak is posivtive spike); As shown in Fig. 1 (b), be the spectrogram schematic diagram of negative fusion peak (namely merging peak is negative peak), the fusion peak shown in Fig. 1 (a) He Fig. 1 (b) all has two spectrum peaks.Spectrum peak and baseline surround region area be exactly the peak area merging peak.Existing chromatographic work station generally automatically determines baseline after completing spectrum peak identification, and as shown in Figure 1 (a) and Fig 1 (b) shows, the starting point A and drop point (also known as the terminal) B that connect fusion peak directly form baseline.Run through if there is baseline, workstation does not adjust automatically, needs laboratory technician manually to adjust.When baseline runs through, just merging the position of position lower than preparation baseline of some data point of peak spectrogram, the negative position of position lower than preparation baseline of merging some data point of peak spectrogram, on spectrogram, baseline has other intersection points except starting point A and drop point B with fusion peak, as intersection point C1, C2 in Fig. 1 (a) and Fig. 1 (b), intersection point C1, C2 are referred to as penetration.
At least there is following defect in said method:
1, after chromatographic work station determines baseline automatically, do not adjust if there is baseline runs through, peak area and the peak height at the spectrum peak so calculated are inaccurate, and then the accuracy of impact to testing sample quantitative test.
2, after running through if there is baseline, manually carry out baseline adjustment by laboratory technician, on the one hand, increase a manual step, waste time and energy, bring certain trouble to the quantitative test of laboratory technician; On the other hand, manually determine that the position of composing the starting point at peak and drop point is inaccurate, be certain to the error existed to a certain degree, finally also can have influence on the accuracy of quantitative test.
Summary of the invention
Technical matters to be solved by this invention is to provide a kind ofly has the chromatographic work station merging peak base adjustment function, can reduce error when carrying out quantitative test to the fusion peak of testing sample, the accuracy of raising quantitative test; Meanwhile, the problem that manual adjustments baseline is wasted time and energy is solved.
The invention provides a kind of chromatographic work station with fusion peak base adjustment function, comprising:
Initial baseline unit, for connecting the starting point and drop point that merge peak, forms preparation baseline;
Running through judging unit, for judging that whether there is baseline between described fusion peak and the preparation baseline of up-to-date formation runs through, if so, then triggering baseline updating block, if not, then trigger baseline adjustment unit;
Baseline updating block, for searching the penetration merged on peak, when an existence penetration, from merging first end points at peak, merging, pointwise on peak is close as experimental point to a summit of merging peak, connect described experimental point and form new preparation baseline with the second end points merging peak, run through until there is not baseline, trigger baseline adjustment unit; Wherein, described first end points is starting point, and described second end points is drop point, and described summit is the summit of merging first peak in peak; Or described first end points is drop point, described second end points is starting point, and described summit is the summit of merging last peak in peak;
Baseline adjustment unit, for using the preparation baseline of up-to-date formation as adjustment after actual baseline.
Illustrate as one, the first end points of the present invention is described starting point, and described experimental point is experiment starting point; Described baseline updating block is for searching the penetration merged on peak, when existence penetration and the position of described penetration between described starting point and the summit at described first peak time, from described starting point, on fusion peak, pointwise increases progressively as experiment starting point to the summit at described first peak, connect described experiment starting point and drop point forms new preparation baseline, run through until there is not baseline, trigger baseline adjustment unit.
Illustrate as one, the first end points of the present invention is described drop point, and described experimental point is experiment drop point; Described baseline updating block is for searching the penetration merged on peak, when existence penetration and the position of described penetration between described drop point and the summit at last peak described time, from described drop point, on fusion peak, pointwise is successively decreased as experiment drop point, connect described starting point and form new preparation baseline with experiment drop point, run through until there is not baseline, trigger baseline adjustment unit.
Illustrate as one, baseline updating block of the present invention is also for searching the penetration merged on peak, when existence two penetrations, and the position of a penetration is between described starting point and the summit at described first peak, when the position of another penetration is between described drop point and the summit at last peak described, obtain merge described starting point on peak to described first peak summit between the first extreme point and described drop point to last peak described summit between secondary extremal point; Connect the first extreme point and secondary extremal point, form new preparation baseline, and triggering runs through judging unit.
Illustrate as one, when fusion peak of the present invention is posivtive spike, described first extreme point be merge described starting point on peak to described first peak summit between minimum point, described secondary extremal point be on fusion peak described drop point to last peak described summit between minimum point.
Illustrate as one, when fusion peak of the present invention is negative peak, described first extreme point be merge described starting point on peak to described first peak summit between peak, described secondary extremal point be on fusion peak described drop point to last peak described summit between peak.
Illustrate as one, baseline updating block of the present invention is also for searching the penetration merged on peak, when the position that there is penetration is between the summit and the summit at last peak described at described first peak, obtain and merge adjacent two peak-to-peak 3rd extreme points in peak, and obtain the point of interruption according to described 3rd extreme point; Connect described starting point and form one section of preparation baseline to the described point of interruption, connect described drop point and form another section of preparation baseline to the described point of interruption, and triggering runs through judging unit;
Describedly run through judging unit also for judging that each section of preparation baseline and this section prepare corresponding one section of baseline and merge and whether there is baseline between peak and run through, if, then merge peak for this section and trigger baseline updating block, and make described baseline updating block when there is not baseline and running through, trigger baseline adjustment unit; If not, then directly baseline adjustment unit is triggered; Described triggering baseline adjustment unit also for connecting the preparation baseline of each section of up-to-date formation, as adjustment after actual baseline.
Illustrate as one, when having two peaks in fusion peak of the present invention, described baseline updating block obtains and merges two peak-to-peak 3rd extreme points described in peak, and using described 3rd extreme point as the point of interruption.
Illustrate as one, when having plural peak in fusion peak of the present invention, described baseline updating block obtains and merges multiple adjacent two peak-to-peak 3rd extreme points in peak, and using the limit in multiple described 3rd extreme point as the point of interruption.
Illustrate as one, when fusion peak of the present invention is posivtive spike, described 3rd extreme point is minimum point, and the limit in described 3rd extreme point is the point that in multiple minimum point, ordinate is minimum; When described fusion peak is negative peak, described 3rd extreme point is peak, and the limit in described 3rd extreme point is the point that in multiple peak, ordinate is maximum.
Compared with prior art, the present invention has the following advantages:
The present invention merge peak and preparation baseline exist baseline run through time, by automatically more ground zero and/or drop point form new preparation baseline, run through until there is not baseline, chromatographic work station can be made when recognizing baseline and running through, the baseline adjustment automatically completed.On the one hand, the position of baseline is accurate, provides sound assurance for obtaining peak area and peak height more accurately, reduces error when carrying out quantitative test to the detached peaks of testing sample, improves the accuracy of quantitative test; Also reduce the work complexity of laboratory technician on the other hand, compare manual adjustments baseline time saving and energy saving, analysis result can be obtained more rapidly.
Accompanying drawing explanation
Fig. 1 (a) is the spectrogram schematic diagram just merging peak;
Fig. 1 (b) is the negative spectrogram schematic diagram merging peak;
Fig. 2 is a kind of structural representation with chromatographic work station 200 embodiment merging peak base adjustment function of the present invention;
Fig. 3 is the process flow diagram of the method for work of chromatographic work station 200 unit;
Fig. 4 (a) is that a kind of baseline just merging peak runs through schematic diagram;
Fig. 4 (b) carries out the schematic diagram after baseline adjustment to Fig. 4 (a);
Fig. 5 (a) is that the negative a kind of baseline merging peak runs through schematic diagram;
Fig. 5 (b) carries out the schematic diagram after baseline adjustment to Fig. 5 (a);
Fig. 6 (a) is that the another kind of baseline just merging peak runs through schematic diagram;
Fig. 6 (b) carries out the schematic diagram after baseline adjustment to Fig. 6 (a);
Fig. 7 (a) is that the negative another kind of baseline merging peak runs through schematic diagram;
Fig. 7 (b) carries out the schematic diagram after baseline adjustment to Fig. 7 (a);
Fig. 8 (a) is that another baseline just merging peak runs through schematic diagram;
Fig. 8 (b) carries out the schematic diagram after baseline adjustment to Fig. 8 (a);
Fig. 9 (a) is that negative another baseline merging peak runs through schematic diagram;
Fig. 9 (b) carries out the schematic diagram after baseline adjustment to Fig. 9 (a);
Figure 10 (a) is that another baseline just merging peak runs through schematic diagram;
Figure 10 (b) carries out the schematic diagram after baseline adjustment to Fig. 8 (a);
Figure 11 (a) is that negative another baseline merging peak runs through schematic diagram;
Figure 11 (b) carries out the schematic diagram after baseline adjustment to Fig. 9 (a);
Figure 12 is the process flow diagram of the preferred method of work of chromatographic work station 200 unit.
Embodiment
For enabling above-mentioned purpose of the present invention, feature and advantage become apparent more, and below in conjunction with the drawings and specific embodiments, the present invention is further detailed explanation.
With reference to Fig. 2, show a kind of structural representation with chromatographic work station 200 embodiment merging peak base adjustment function of the present invention, chromatographic work station 200 comprises:
Initial baseline unit 201, for connecting the starting point and drop point that merge peak, forms preparation baseline;
Running through judging unit 202, for judging that whether there is baseline between described fusion peak and the preparation baseline of up-to-date formation runs through, if so, then triggering baseline updating block 203, if not, then trigger baseline adjustment unit 204;
Baseline updating block 203, for searching the penetration merged on peak, when an existence penetration, from merging first end points at peak, merging, pointwise on peak is close as experimental point to a summit of merging peak, connect described experimental point and form new preparation baseline with the second end points merging peak, run through until there is not baseline, trigger baseline adjustment unit 204; Wherein, described first end points is starting point, and described second end points is drop point, and described summit is the summit of merging first peak in peak; Or described first end points is drop point, described second end points is starting point, and described summit is the summit of merging last peak in peak;
Baseline adjustment unit 204, for using the preparation baseline of up-to-date formation as adjustment after actual baseline.
Below, the unit of chromatographic work station 200 is specifically described:
First initial baseline unit 201 needs starting point and the drop point of determining fusion peak, and then straight line connects the starting point and drop point that merge peak.
For just merging peak (namely merging peak is posivtive spike), in the process of blob detection, pointwise detects the slope of data point, when the slope of data point is greater than predetermined threshold value, then think that this data point is the starting point just merging peak, when the slope of multiple data point is all greater than predetermined threshold value, the minimum point (point that ordinate is minimum) in the plurality of data point is the starting point just merging peak.
For just merging peak, in the process of blob detection, pointwise detects the slope of data point, when the absolute value of the slope of data point is less than predetermined threshold value, then think that this data point is the drop point just merging peak, when the absolute value of the slope of multiple data point is all less than predetermined threshold value, the minimum point (point that ordinate is minimum) in the plurality of data point is the drop point just merging peak.
For negative fusion peak (namely merging peak is negative peak), in the process of blob detection, pointwise detects the slope of data point, when the absolute value of the slope of data point is less than predetermined threshold value, then think that this data point is the negative starting point merging peak, when the absolute value of the slope of multiple data point is all less than predetermined threshold value, the peak (point that ordinate is maximum) in the plurality of data point is the negative starting point merging peak.
For negative fusion peak, in the process of blob detection, pointwise detects the slope of data point, when the slope of data point is less than predetermined threshold value, then think that this data point is the negative drop point merging peak, when the slope of multiple data point is all less than predetermined threshold value, the peak (point that ordinate is maximum) in the plurality of data point is the negative drop point merging peak.
It should be noted that, the data point involved by the embodiment of the present invention all refers to the raw data that chromatograph collects, namely not through the data of secondary processing process.Described pointwise detects and refers to that the time order and function order pointwise according to the raw data collected detects.
Run through judging unit 202 and judge that whether there is baseline between described fusion peak and the preparation baseline of up-to-date formation runs through.On spectrogram, if the preparation baseline of up-to-date formation has other intersection points except starting point and drop point with fusion peak, then there is baseline and run through.Running through judging unit 202 when specifically judging, can adopt with the following method: for just merging peak, if the position of some data point of its spectrogram is lower than the position of preparation baseline, then occur that baseline runs through; For negative fusion peak, if the position of some data point of its spectrogram is higher than the position of preparation baseline, then occur that baseline runs through.
Baseline updating block 203 searches the penetration merged on peak, when an existence penetration, from merging first end points at peak, merging, pointwise on peak is close as experimental point to the summit of merging peak, connects described experimental point and forms new preparation baseline with the second end points merging peak.Described penetration is exactly other intersection points between the preparation baseline of up-to-date formation and fusion peak except starting point and drop point.When specifically searching, if it is identical with the coordinate that on the preparation baseline of up-to-date formation, certain is put to merge on peak certain any coordinate, and the non-starting point of this point and drop point, then this point is exactly penetration.Owing to merging peak, there is two or more spectrum peak, therefore, for each spectrum peak to there being a summit, each summit of just merging peak corresponds to the peak merging each spectrum peak in peak respectively, and negative each summit of merging peak corresponds to the minimum point merging each spectrum peak in peak respectively.
The preparation baseline of up-to-date formation after the actual baseline after adjustment, also needs the starting point or drop point that merge peak to be updated to the experimental point do not existed when baseline runs through by baseline adjustment unit 204.
Composition graphs 3, the unit of chromatographic work station 200 performs each step according to the process flow diagram shown in Fig. 3.
Step a1, connects the starting point and drop point that merge peak, forms preparation baseline;
Step a2, judges that whether there is baseline between described fusion peak and the preparation baseline of up-to-date formation runs through, and if so, then performs step a3, if not, then performs step a4;
Step a3, search the penetration merged on peak, when an existence penetration, from merging first end points at peak, merging, pointwise on peak is close as experimental point to a summit of merging peak, connect described experimental point and form new preparation baseline with the second end points merging peak, run through until there is not baseline, perform step a4; Wherein, described first end points is starting point, and described second end points is drop point, and described summit is the summit of merging first peak in peak; Or described first end points is drop point, described second end points is starting point, and described summit is the summit of merging last peak in peak;
Step a4, using the preparation baseline of up-to-date formation as the actual baseline after adjustment.
The baseline adjusting method at the fusion peak that the embodiment of the present invention provides, can make chromatographic work station carry out data processing and recognize baseline run through time, automatically complete baseline adjustment.On the one hand, the position of baseline is accurate, provides sound assurance for obtaining peak area and peak height more accurately, reduces error when carrying out quantitative test to the fusion peak of testing sample, improves the accuracy of quantitative test; Also reduce the work complexity of laboratory technician on the other hand, compare manual adjustments baseline time saving and energy saving, analysis result can be obtained more rapidly.
Below, according to the position of penetration baseline updating block 203 done and illustrate further.
Illustrate one: there is a penetration and the position of described penetration between described starting point and the summit (hereinafter referred to as the first summit) of merging first peak in peak.Described first end points is described starting point, and described experimental point is experiment starting point.
With reference to Fig. 4 (a), for a kind of baseline just merging peak runs through schematic diagram, with reference to Fig. 5 (a), for a kind of baseline at negative fusion peak runs through schematic diagram.Composition graphs 4(a) and Fig. 5 (a), described baseline updating block 203 is for searching the penetration merged on peak, as existence penetration C and the position of described penetration C between described starting point S and the first summit P1 time, from described starting point S, on fusion peak, pointwise increases progressively as experiment starting point to the first summit P1, connect described experiment starting point and drop point E forms new preparation baseline, run through until there is not baseline, trigger baseline adjustment unit 204.As shown in Figure 4 (b) and Fig 5 (b), from described starting point S, on fusion peak, pointwise increases progressively as experiment starting point to the first summit P1, when the position of testing starting point is positioned at S1 place, there is not baseline and run through, then trigger baseline adjustment unit 204, by the preparation baseline S1-E of up-to-date formation, namely the line between S1 and E, as the actual baseline after adjustment, and more ground zero is S1.
Be understandable that, first peak refers to the peak merging and occur the earliest in chronological order in peak, is generally and merges a leftmost peak in peak.The position of penetration C is between described starting point S and the first summit P1, refer to that penetration C is positioned on one section of spectrum curve that starting point S and the first summit P1 formed, obviously, now the horizontal ordinate of penetration C is between the horizontal ordinate of starting point S and the horizontal ordinate of the first summit P1.
Illustrate two: there is a penetration and the position of described penetration between described drop point and the summit (hereinafter referred to as the second summit) of merging last peak in peak.Described first end points is described drop point, and described experimental point is experiment drop point.
With reference to Fig. 6 (a), for the another kind of baseline just merging peak runs through schematic diagram, with reference to Fig. 7 (a), for the another kind of baseline at negative fusion peak runs through schematic diagram.Composition graphs 6(a) and Fig. 7 (a), described baseline updating block 203 is for searching the penetration merged on peak, as existence penetration C and the position of described penetration C between described drop point E and described second summit P2 time, from described drop point E, on fusion peak, pointwise is successively decreased as experiment drop point to the second summit P2, connect described starting point S and form new preparation baseline with experiment drop point, run through until there is not baseline, trigger baseline adjustment unit 204.As shown in Fig. 6 (b) He Fig. 7 (b), from described drop point E, on fusion peak, pointwise is successively decreased as experiment drop point to the second summit P2, when the position of testing drop point is positioned at E1 place, there is not baseline to run through, trigger baseline adjustment unit 204, by the preparation baseline S-E1 of up-to-date formation, the line namely between S and E1, as the actual baseline after adjustment, and to upgrade drop point be E1.
Be understandable that, last peak refers to the peak merging last appearance in chronological order in peak, is generally and merges a rightmost peak in peak.The position of penetration C is between described drop point E and the second summit P2, refer to that penetration C is positioned on one section of spectrum curve that the second summit P2 and drop point E formed, obviously, now between the horizontal ordinate of the penetration C horizontal ordinate that is in the second summit P2 and the horizontal ordinate of drop point E.
Illustrate three: there are two penetrations, and the position of a penetration is between described starting point and the first summit, the position of another penetration is between described drop point and the second summit.
With reference to Fig. 8 (a), for another baseline just merging peak runs through schematic diagram, with reference to Fig. 9 (a), for another baseline at negative fusion peak runs through schematic diagram.Composition graphs 8(a) and Fig. 9 (a), described baseline updating block 203 is also for searching the penetration merged on peak, as existence two penetration C1 and C2, and the position of a penetration C1 is between described starting point S and the first summit P1, when the position of another penetration C2 is between described drop point E and the second summit P2, as shown in Fig. 8 (b) He Fig. 9 (b), obtain the first extreme point M1 merged on peak between described starting point S to the first summit P1 and the secondary extremal point M2 merged on peak between described drop point E to the second summit P2; Connect the first extreme point M1 and secondary extremal point M2, form new preparation baseline M1-M2, and triggering runs through judging unit 202.
Be understandable that, the position of penetration C1 is between described starting point S and the first summit P1, refer to that penetration C1 is positioned on one section of spectrum curve that starting point S and the first summit P1 formed, obviously, now the horizontal ordinate of penetration C1 is between the horizontal ordinate of starting point S and the horizontal ordinate of the first summit P1.The position of penetration C2 is between described drop point E and the second summit P2, refer to that penetration C2 is positioned on one section of spectrum curve that the second summit P2 and drop point E formed, obviously, now between the horizontal ordinate of the penetration C2 horizontal ordinate that is in the second summit P2 and the horizontal ordinate of drop point E.
When described fusion peak is posivtive spike, described first extreme point M1 merges the minimum point on peak between described starting point S to described first summit P1, and described secondary extremal point M2 merges the minimum point on peak between described drop point E to described second summit P2.When described fusion peak is negative peak, described first extreme point M1 merges the peak on peak between described starting point S to described first summit P1, and described secondary extremal point M2 merges the peak on peak between described drop point E to described second summit P2.
After triggering runs through judging unit 202, whether there is baseline between the preparation baseline M1-M2 continuing to judge described detached peaks and up-to-date formation to run through, if, then again trigger baseline updating block 203 and carry out baseline renewal, if not, then trigger baseline frame-skipping unit 204, using the preparation baseline M1-M2 of up-to-date formation as the actual baseline after adjustment.As shown in Fig. 8 (b) He Fig. 9 (b), there is not baseline and run through between the preparation baseline M1-M2 of described detached peaks and up-to-date formation, then will prepare baseline M1-M2 as the actual baseline after adjustment, and more ground zero is M1, renewal drop point is M2.
Illustrate four: the position of penetration is between the first summit and the second summit.In this kind illustrates, the position of one or more penetration may be there is between the first summit and the second summit, also may there is the position of penetration between described starting point and the first summit, also may have the position of penetration between described drop point and the second summit.But as long as the position of penetration is between the first summit and the second summit, all according to this illustrational situation process.
With reference to Figure 10 (a), for another baseline just merging peak runs through schematic diagram, with reference to Figure 11 (a), for another baseline at negative fusion peak runs through schematic diagram.Composition graphs 10(a) and Figure 11 (a), described baseline updating block 203 is also for searching the penetration merged on peak, when the position that there is penetration C1, C2 is between the first summit P1 and the second summit P2, as shown in Figure 10 (b) He Figure 11 (b), obtain and merge adjacent two peak-to-peak 3rd extreme point M3 in peak, using described 3rd extreme point M3 as the point of interruption; Connect described starting point S to described point of interruption M3 and form one section of preparation baseline S-M3, connect described drop point E to described point of interruption M3 and form another section of preparation baseline M3-E, and triggering runs through judging unit 202.
Be understandable that, the position of penetration C1, C2 is between the first summit P1 and the second summit P2, refer to that penetration C1, C2 are positioned on one section of spectrum curve that the first summit P1 and the second summit P2 formed, obviously, now the horizontal ordinate of penetration C1, C2 is all between the horizontal ordinate of the first summit P1 and the horizontal ordinate of the second summit P2.
After triggering runs through judging unit 202, run through judging unit 202 also for judging that each section of preparation baseline S-M3 and M3-E and this section prepare corresponding one section of baseline and merge and whether there is baseline between peak and run through, as shown in Figure 10 (b) He Figure 11 (b), one section of fusion peak that preparation baseline S-M3 is corresponding with it does not exist baseline to be run through.One section of fusion peak that preparation baseline M3-E is corresponding with it does not exist baseline yet to be run through, then directly trigger baseline adjustment unit 204; Line segment S-M3 also for connecting the preparation baseline of each section of up-to-date formation, that is, is connected combination with line segment M3-E by described triggering baseline adjustment unit 204, as the actual baseline after adjustment.
Run through if one section of fusion peak that preparation baseline S-M3 is corresponding with it exists baseline, then merge peak (namely for this section, spectrum peak between S to M3) trigger baseline updating block 203, described baseline updating block 203 judges the position of penetration, and according to illustrating that one to four point of different situations carries out baseline renewal, form new preparation baseline, run through until there is not baseline.Equally, run through if one section of fusion peak that preparation baseline M3-E is corresponding with it also exists baseline, then merge peak (namely for this section, spectrum peak between M3 to E) trigger baseline updating block 203, described baseline updating block 203 judges the position of penetration, and according to illustrating that one to four point of different situations carries out baseline renewal, form new preparation baseline, run through until there is not baseline.Finally, baseline adjustment unit 204 is triggered also for connecting the preparation baseline of each section of up-to-date formation as the actual baseline after adjustment.
Fusion peak shown in Figure 10 (a) He Figure 11 (a) has two spectrum peaks, for the fusion peak with two or more spectrum peak, described baseline updating block 203 needs to obtain multiple adjacent two peak-to-peak 3rd extreme points in fusion peak, using the limit in multiple described 3rd extreme point as the point of interruption.Such as, merge peak and there are three spectrum peaks, then need acquisition first peak and second peak-to-peak 3rd extreme point, also need acquisition second peak and the 3rd another the 3rd extreme point peak-to-peak, obtain two the 3rd extreme points altogether, and using the limit in these two the 3rd extreme points as the point of interruption.Accordingly, the fusion peak with four spectrum peaks needs acquisition three the 3rd extreme points, and the fusion peak with five spectrum peaks needs acquisition four the 3rd extreme points, and the rest may be inferred.
When described fusion peak is posivtive spike, described 3rd extreme point is adjacent two peak-to-peak minimum points, and the limit in described 3rd extreme point is the point that in multiple minimum point, ordinate is minimum.When described fusion peak is negative peak, described 3rd extreme point is adjacent two peak-to-peak peaks, and the limit in described 3rd extreme point is the point that in multiple peak, ordinate is maximum.
With reference to Figure 12, show the process flow diagram of the preferred method of work of chromatographic work station 200 unit, comprise the steps:
Step b1, connects the starting point and drop point that merge peak, forms preparation baseline;
Step b2, judges that whether there is baseline between described fusion peak and the preparation baseline of up-to-date formation runs through, and if so, then performs step b3, if not, then performs step 19;
Step b3, searches the penetration merged on peak, the position of record penetration;
Step b4, judge whether existence penetration and the position of penetration between starting point and the first summit, if so, then perform step b11, if not, then perform step b5;
Step b5, judge whether existence penetration and the position of penetration between the second summit and drop point, if so, then perform step b15, if not, then perform step b6;
Step b6, judge whether existence two penetrations, and the position of a penetration is between starting point and the first summit, the position of another penetration is between drop point and the second summit; If so, then perform step b7, if not, then perform step b8;
Step b7, the first extreme point on acquisition fusion peak between described starting point to the first summit and the secondary extremal point between described drop point to the second summit; Connect the first extreme point and secondary extremal point, form new preparation baseline; And return step b2;
, there is the position of penetration between the first summit and the second summit in step b8;
Step b9, obtains and merges adjacent two peak-to-peak 3rd extreme points in peak, and obtains the point of interruption according to described 3rd extreme point; Connect described starting point and form one section of preparation baseline to the described point of interruption, connect described drop point and form another section of preparation baseline to the described point of interruption;
Step b10, judges that each section of preparation baseline and this section prepare corresponding one section of baseline and merge and whether there is baseline between peak and run through; If so, then merge peak for this section and return step b3; If not, step b19 is performed;
Step b11, starting point is denoted as S, i=S+1;
Catch b12, connect and drop point at i-th, form new preparation baseline;
Step b13, judges that whether there is baseline between described fusion peak and the preparation baseline of up-to-date formation runs through, and if so, then performs step a14, if not, then performs step a19;
Step b14, i=i+1, and return step b12;
Step b15, drop point is denoted as E, j=E-1;
Step b16, connects jth point and starting point, forms new preparation baseline;
Step b17, judges that whether there is baseline between described fusion peak and the preparation baseline of up-to-date formation runs through, and if so, then performs step a18, if not, then performs step a19;
Step b18, j=j-1, and return step b16;
Step b19, by the preparation baseline of up-to-date formation or the preparation baseline connecting each section of up-to-date formation, as the actual baseline after adjustment, and more ground zero is i, and drop point is j;
Step b20, terminates to adjust the baseline at this fusion peak.
It should be noted that, the sequencing of the present invention to step b4, b5, b6 and b8 is not construed as limiting, and such as, first can perform step b5, performs step b4 again when judged result is no, performs step b6 again when step b4 is no, the like; Step b4, b5, b6 and b8 can also be merged into a determining step and perform simultaneously.
Above to a kind of chromatographic work station with fusion peak base adjustment function provided by the present invention, be described in detail, apply specific case herein to set forth principle of the present invention and embodiment, the explanation of above embodiment just understands method of the present invention and core concept thereof for helping; Meanwhile, for one of ordinary skill in the art, according to thought of the present invention, all will change in specific embodiments and applications, in sum, this description should not be construed as limitation of the present invention.
Claims (11)
1. there is the chromatographic work station merging peak base adjustment function, it is characterized in that, comprising:
Initial baseline unit, for connecting the starting point and drop point that merge peak, forms preparation baseline;
Running through judging unit, for judging that whether there is baseline between described fusion peak and the preparation baseline of up-to-date formation runs through, if so, then triggering baseline updating block, if not, then trigger baseline adjustment unit;
Baseline updating block, for searching the penetration merged on peak, when an existence penetration, from merging first end points at peak, merging, pointwise on peak is close as experimental point to a summit of merging peak, connect described experimental point and form new preparation baseline with the second end points merging peak, run through until there is not baseline, trigger baseline adjustment unit; Wherein, described first end points is starting point, and described second end points is drop point, and described summit is the summit of merging first peak in peak; Or described first end points is drop point, described second end points is starting point, and described summit is the summit of merging last peak in peak;
Baseline adjustment unit, for using the preparation baseline of up-to-date formation as adjustment after actual baseline.
2. chromatographic work station as claimed in claim 1, is characterized in that,
Described first end points is described starting point, and described experimental point is experiment starting point;
Described baseline updating block is for searching the penetration merged on peak, when existence penetration and the position of described penetration between described starting point and the summit at described first peak time, from described starting point, on fusion peak, pointwise increases progressively as experiment starting point to the summit at described first peak, connect described experiment starting point and drop point forms new preparation baseline, run through until there is not baseline, trigger baseline adjustment unit.
3. chromatographic work station as claimed in claim 1, is characterized in that,
Described first end points is described drop point, and described experimental point is experiment drop point;
Described baseline updating block is for searching the penetration merged on peak, when existence penetration and the position of described penetration between described drop point and the summit at last peak described time, from described drop point, on fusion peak, pointwise is successively decreased as experiment drop point, connect described starting point and form new preparation baseline with experiment drop point, run through until there is not baseline, trigger baseline adjustment unit.
4. the chromatographic work station as described in any one of claims 1 to 3, is characterized in that,
Described baseline updating block is also for searching the penetration merged on peak, when existence two penetrations, and the position of a penetration is between described starting point and the summit at described first peak, when the position of another penetration is between described drop point and the summit at last peak described, obtain merge described starting point on peak to described first peak summit between the first extreme point and described drop point to last peak described summit between secondary extremal point; Connect the first extreme point and secondary extremal point, form new preparation baseline, and triggering runs through judging unit.
5. chromatographic work station as claimed in claim 4, is characterized in that,
When described fusion peak is posivtive spike, described first extreme point be merge described starting point on peak to described first peak summit between minimum point, described secondary extremal point be on fusion peak described drop point to last peak described summit between minimum point.
6. chromatographic work station as claimed in claim 4, is characterized in that,
When described fusion peak is negative peak, described first extreme point be merge described starting point on peak to described first peak summit between peak, described secondary extremal point be on fusion peak described drop point to last peak described summit between peak.
7. the chromatographic work station as described in any one of claims 1 to 3, is characterized in that,
Described baseline updating block is also for searching the penetration merged on peak, when the position that there is penetration is between the summit and the summit at last peak described at described first peak, obtain and merge adjacent two peak-to-peak 3rd extreme points in peak, and obtain the point of interruption according to described 3rd extreme point; Connect described starting point and form one section of preparation baseline to the described point of interruption, connect described drop point and form another section of preparation baseline to the described point of interruption, and triggering runs through judging unit;
Describedly run through judging unit also for judging that each section of preparation baseline and this section prepare corresponding one section of baseline and merge and whether there is baseline between peak and run through, if, then merge peak for this section and trigger baseline updating block, and make described baseline updating block when there is not baseline and running through, trigger baseline adjustment unit; If not, then directly baseline adjustment unit is triggered;
Described triggering baseline adjustment unit also for connecting the preparation baseline of each section of up-to-date formation, as adjustment after actual baseline.
8. chromatographic work station as claimed in claim 7, is characterized in that,
When having two peaks in described fusion peak, described baseline updating block obtains and merges two peak-to-peak 3rd extreme points described in peak, and using described 3rd extreme point as the point of interruption.
9. chromatographic work station as claimed in claim 7, is characterized in that,
When having plural peak in described fusion peak, described baseline updating block obtains and merges multiple adjacent two peak-to-peak 3rd extreme points in peak, and using the limit in multiple described 3rd extreme point as the point of interruption.
10. chromatographic work station as claimed in claim 8, is characterized in that,
When described fusion peak is posivtive spike, described 3rd extreme point is minimum point; When described fusion peak is negative peak, described 3rd extreme point is peak.
11. chromatographic work stations as claimed in claim 9, is characterized in that,
When described fusion peak is posivtive spike, described 3rd extreme point is minimum point, and the limit in described 3rd extreme point is the point that in multiple minimum point, ordinate is minimum;
When described fusion peak is negative peak, described 3rd extreme point is peak, and the limit in described 3rd extreme point is the point that in multiple peak, ordinate is maximum.
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