CN106596814B - A kind of chromatographic peak quantitative analysis method in complicated LC-MS data - Google Patents
A kind of chromatographic peak quantitative analysis method in complicated LC-MS data Download PDFInfo
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Abstract
The invention discloses the chromatographic peak quantitative analysis new method under complex environment in a kind of LC-MS data, belong to analytical chemistry field.This method quickly reads the XML file of raw mass spectrum data first, obtains each extraction chromatography of ions figure for treating quantitative material, using the index of this explicit physical meaning of chromatographic peak span value, finds potential chromatographic peak present in extraction chromatography figure.On this basis, with peak height, peak away from the chromatogram attributive character such as peak area, adjacent potential chromatographic peak is compared, and further carry out effective integration, finally according to LC-MS data the characteristics of, the influence of the chromatographic peak profile and noise that are likely to occur during the analysis of comprehensive analysis LC-MS, Mobile state adjustment is entered to chromatographic peak.Based on the new method that complicated LC-MS data are carried out with accurate quantitative analysis, the result of the data quantity of chromatographic peak, position in the range of same retention time, peak height and peak area can obtain.This method is adapted to quick, accurate, the batch quantitative analysis of the high-resolution LC-MS data under low signal-to-noise ratio and complex background.
Description
Technical field
The present invention relates to the chromatographic peak quantitative analysis method in a kind of complicated liquid-mass chromatography data, belongs to analytical chemistry neck
Domain.Specifically using high-resolution liquid phase and mass spectrometry data, and the correlated characteristic of data background, noise, obtain more
The individual chemical index with practical significance, the peak subdivision, peak fusion and peak adjustment of multistep are carried out on this basis, is realized complicated
Simple, quick, the accurate automatic division of liquid-mass chromatography data, and then improve dosing accuracy and the analysis of liquid-mass chromatography data
Reliability.
Background technology
The detection of chromatographic peak is to carry out accurate quantitative analysis to target compound based on chromatographic technique with the division of accurate peak
Basis.Due to the use of liquid-mass chromatography technology, particularly high resolution mass spectrum and ultra performance liquid chromatography so as to complicated chemical combination
The analysis detection of thing has higher sensitivity, is also capable of the quantitative information of preferably target compound, has higher identification
Accuracy and analysis efficiency, it has been very widely used in the research such as targeting and non-targeted metabolism group and application field.
On the other hand, due to the influence of the multiple factors such as ion gun, ambient noise, chromatogram peak type, isomerism material, in determining for reality
During amount, the accurate progress peak division from extraction chromatography of ions figure is tended not to, and then influence quantifying for liquid-mass chromatography data
Analysis result.
Liquid-mass chromatography data and quantitative analysis process involved by the fields such as metabolism group, often it is built upon specific
On the basis of experiment condition, containing largely there is actual physical meaning, but the analysis indexes of practical application are not obtained.Pass through analysis
These indexs, you can the information in chromatographic peak is effectively obtained, so as to realize the accurate division of liquid-prime number chromatographic peak in, so as to
Quickly, quantitative analysis results are accurately obtained.
So far, researcher proposes many methods and high-resolution liquid chromatography mass spectrometric data is carried out with peak division methods, such as
Realized using multiclass different wavelet transformation continuously or discontinuously, Bayes or artificial neural network algorithm etc. to chromatographic data
Peak division.In Maven, in the data software processing bag in Mzmine, XCMS and various commercial instrument there is also multiclass not
With the method for peak division.These methods respectively have quality, but as a whole, the quality of its peak division methods result suffers from reality
Test the influence of data.On the other hand, the real complexity because of these methods and longer calculating time, and to the difference of same batch data
Also there is larger difference in sample division, and multiclass material when carrying out peak division compared with multisample, often can not be obtained quickly simultaneously
Result is taken, is extremely restricted its application in quantitation software.Presently, the peak of most of quantitative Treatment software
Identification, still using means such as more traditional smooth, denoisings, simple peak identification is carried out to data and is divided with peak with division.
High resolution mass spectrum data particularly liquid-mass chromatography data, because the multiple factors of peak shape, noise and background influence,
So that whole analysis can not be completed by the calculating to peak shape or traditional colour spectral peak parameter merely in the dosing process.It is even if same
Very big difference also occurs in material, the peak shape in different samples, noise and background.Obviously, using simple baseline correction,
The means such as denoising, peak be smooth, can not also determine retention time scope of true color spectra quasi-molecular ions in dosing process etc. well, and
The inaccuracy of peak division result, also necessarily cause many inaccuracies in dosing process.In traditional liquid-matter quantitation software,
It can only check the quantitative matching result of every kind of material one by one by manually adjusting and screening, manually realize qualitative and quantitative analysis, just
More satisfied quantitative result can be obtained.Especially, it is different for treating to exist in qualitative data retention time relatively same point
Structure component, plus the influence of the factors such as noise and shift of retention time, some samples may form the extremely complex weight of peak shape
Folded peak, but other samples may distinguish at these peaks well, and conventional method is more difficult to be integrated to the above situation
Analysis, obtains the retention time scope of each component in each sample, or even can not determine wrap in a series of this overlap peak
Containing several components.
By complicated liquid-prime number, the quantitative analysis of more components in is decomposed into peak subdivision, peak fusion and peak adjustment three to the present invention
In the individual stage, the index easily obtained with actual physical meaning and user is chosen, is realized to the quick of complicated liquid-mass chromatography data
Division, it is comprehensive to reduce noise in data, peak shape change, influence of the background to chromatographic peak, while in the quantitative judge of different samples
As a result there is uniformity, abundant application is can obtain in actual quantification analysis.
The content of the invention
It is an object of the invention to provide the chromatographic peak quantitative analysis method in a kind of complicated liquid-mass chromatography data, uses
Initial data obtains the chromatography of ions figure extracted after background correction, according to multiple chemical index being of practical significance, carries out peak
Subdivision, peak fusion adjust with peak, and its maximum is characterised by the dependence for avoiding traditional peak division methods to chromatographic peak peak form characteristics, drops
The influence of the peak such as low noise and background division result, it is maintained at the quick peak division peak of different sample datas under same experimental data
As a result uniformity.This method is more particularly suitable for quantitative material, complex situations when sample size is larger.In lipidomics and
Liquid-prime number of metabolism group is according to having good application scenarios in quantitative analysis.
To solve the accurate peak quantitative problem of the liquid-mass chromatography data of complicated high resolution mass spectrum data, the present invention obtains first
Mass spectrum and the correlated characteristic of chromatogram are taken, obtains the extraction chromatography of ions figure after every kind of background of matter deducts in peak table.It is basic herein
On, according to this index of chromatographic peak span value, obtain potential chromatographic peak.Then the peak area and first half swarming of adjacent peak are compared
Area, peak height, peak away from etc. factor, realize the preliminary fusion of potential chromatographic peak.Finally by chromatographic peak and another chromatographic peak
It is worth distance, and the factor such as local noise level, inaccurate result caused by reducing noise or splitting the irregular peak shape such as peak, enters one
Step fusion and the retention time scope of adjustment chromatographic peak, finally realize the accurate subdivision to chromatographic peak.
This index of chromatographic peak span value, it is that new data target is obtained based on traditional chromatogram index such as half-peak breadth, that is, counts
Calculate the distance on each point right direction between the immediate chromatogram point of this peak height value in chromatography of ions figure.Its resolution principle is
More obvious difference is had according to waveform caused by the system noise of liquid-matter mass spectrometric data and chromatographic peak, user can basis
Instrument itself situation and the characteristics of experimental data during gathered data, Mobile state adjustment is entered to the index.With conventional method using high
The process that the methods of pass filter or wavelet transformation carries out denoising is different, the characteristic that this method need not be to noise in data in itself
Studied, also do not consider influence of the small noise to peak shape, the interference of multiclass difference noise can be reduced simultaneously, it is only necessary to filter out small
Split in the peak of this index, and to the chromatographic peak in same peak, you can realize that the preliminary of spectral peak is drawn in chromatogram ion figure
Point.Especially for when quantitative material retention time is close isomer it is more, noise is complicated, the relatively low feelings of Ionization Efficiency
Condition, the noise that conventional method can not be in effective district subrane, produces situations such as mistake merges and noise peak is considered as into chromatographic peak.Adopt
It can then improve such case with chromatographic peak span value, significantly improve peak division and the quantitative result in peak.
The fusion of chromatographic peak, then according to estimate peak area, peak height, peak away from etc. factor, consider a potential chromatographic peak
With the relation between neighbouring chromatographic peak, differentiate whether chromatographic peak can permeate a peak.Particularly, be exactly calculate first it is adjacent
Two peaks chromatographic peak joining top half peak area, while calculate two chromatographic peaks peak height ratios, with both comprehensive
Index is closed as fusion basis for estimation, according to peak away from the ratio with larger peak peak width, judges whether to merge it.Finally,
When calculating the top half peak area of each potential chromatographic peak with overall peak area, exclusion is fused peak.Further reduce
Chemical noises, source stabilization influence to caused by peak division with quantification steps, improve the accuracy of chromatographic peak division.
Calculate the span length and noise level of adjacent potential chromatographic peak peak maximum successively according to retention time order, according to
Family sets index, and the adjacent chromatographic peak higher less than span length and noise level is merged.Remove what is do not merged simultaneously
The larger point of two peak-to-peak noises of chromatogram, the retention time start-stop scope of chromatographic peak is adjusted.If the adjacent side of data
Or adjacent chromatographic peak is not present in both sides, then calculates data and close on the distance and peak height of noise or baseline peak dot, be set by the user
Corresponding desired value, to meeting that conditional indicator merges, untill peak is not closed on；If after fusion with other potential chromatograms
Peak is adjacent, then returns to previous step and it is merged again.Finally, between the potential chromatographic peak retention time scope of acquisition according to
The chromatographic peak for being more than setting background peaks is found according to peak height order, if the peak less than its peak height in adjacent ranges be present, is melted
Close, until without adjacent peak or it is adjacent with potential chromatographic peak untill.After fusion, its chromatographic peak span value is calculated, if more than setting
Value, is also classified as independent chromatographic peak.
It is of the invention compared with traditional method, superiority is obvious.Avoid that peak is quantitative first and partition process in difficult point,
Extraction chromatography of ions figure deducted using automatic background simultaneously after, tentatively deducts data background.There is reality followed by several
The physically or chemically index of implication, accurate definition is carried out to it according to the actual conditions of data by user, uses these indexs pair
Chromatographic peak carries out peak subdivision, peak fusion and peak adjustment, effectively reduces each noise like, shift of retention time and liquid-matter analysis process
Middle influence of the change of peak shape by a relatively large margin to peak quantitative result caused by ion gun or other factors, realizes the fast of chromatographic peak
Speed, accurate division, good basis is established for peak match and the calculated by peak area of target substance, is reduced in the fields such as metabolism group
Quick, the accurate quantitative analysis difficulty of liquid-mass chromatography data.This method has a good application prospect.
Brief description of the drawings
● Fig. 1 is the quantitative peak table by arrangement used in embodiment.As can be seen that the neck such as metabolism group from peak table
The data of domain research generally require to carry out quantitative analysis to larger amount of material, and the close isomerism component of its retention time is also
It is more.
● Fig. 2 is acquired typical case's extraction chromatography of ions figure in one section of quantitative peak table, i.e., under a certain accurate mass number ion
Corresponding chromatogram, the mass-to-charge ratio of the required qualitative material of this example is 648.6354, retention time 10.23min.(A), directly
Calculate obtained extraction chromatography of ions figure, (B), the extraction chromatography of ions figure after the automatic background correction that the present invention uses.
● Fig. 3 be the inventive method in A) peak subdivision schematic diagram, B) peak fusion schematic diagram.Segmented by peak and melted with peak
Close, completely utilize change of the chromatogram in retention time and intensity, effectively realize that peak divides, find each chromatographic peak section.
● Fig. 4 is (A) traditional peak division methods flow chart, the flow chart of peak division methods during (B) is of the invention
● Fig. 5 is the result figure that example extracts quasi-molecular ions division.
Embodiment
Embodiment：
With a data instance for being used for the research of human body lipidomics, illustrate complicated liquid-prime number evidence of the present invention
Peak quantitative approach.Notebook data includes totally 82 samples of different pieces of information classification, establishes 9, quality control sample.Data are Raw
Data format, the detection time in chromatogram direction is 60 minutes, and m/z measuring range is 50-1000 dalton, and use is high-resolution
Q-Exactive mass spectrographs carry out analysis detection.Sample and its second order mses data are controlled to enter using Lipid Search mass spectrum
Row is qualitative, filters out the mark for treating quantitative analysis, i.e., quantitative peak table is used in this example.
It can be clearly apparent from initial data, the data set is more complicated, and chromatographic peak is intensive, and some peak signal to noise ratio are not high, and
And obviously baseline drift be present.During quantitative analysis, peak division is carried out according to conventional method, can not effectively remove noise
And the interference of other factors, cause quantitative matching result very inaccurate, generally require largely to manually adjust and intervene, ability
Obtain accurate quantitative result.
Fig. 1 is the quantitative peak table described in example.The peak division side of the liquid-mass chromatography data of quantitative analysis of the present invention
Method, it is to realize the process shown in Fig. 5, that is, identifies in the extraction chromatography of ions figure for treating quantitative material as shown in Figure 2 and own
Material peak that may be present, and merged and adjusted, the retention time region at each peak is accurately obtained, is quantitative material
Peak match and calculated by peak area lay the first stone.Its quick-reading flow sheets is illustrated in Fig. 4 (B), wherein also including the ratio with traditional process
Compared with.
Using chromatographic peak quantitative approach of the present invention, the following steps are specifically included：
1) reading of original liquid-matter data file and the acquisition of extraction chromatography of ions figure
The .RAW files of initial data are converted to by XML file by pwiz softwares first, opened by the method for the present invention
Matlab programs are sent out into, the family user-defined file folder path after user's conversion is read, slightly wider reservation is determined by extracting peak table
Time and the threshold range of mass-to-charge ratio, obtain extraction chromatography of ions figure.Using the airPLS methods after improvement to extracting chromatography of ions
Figure is automatic to carry out baseline correction, reduces influence of the baseline drift to peak division result.
2) peak segments
A. to every kind of material in quantitative peak table, determine respectively on the right direction each put in extraction chromatography of ions figure with
The immediate two chromatograms point in this peak height value both sides, using the method for linear interpolation, find and protected with each putting contour chromatogram
Time location is stayed, the chromatographic peak span value using both differences as reality.
B. chromatographic peak span value in chromatography of ions figure is extracted by the physical condition of liquid chromatography mass spectrometric data, setting, found big
In the chromatogram peak dot pair of the setting value；
Involved chromatographic peak span value is set to 0.04min in this example, that is, thinks the span value less than 0.04min's
Peak is noise.The general influence for considering scanning of the mass spectrum time equispaced of the setting of this value and the characteristic of chromatogram used.Typically
For, mass spectrographic sweep time equispaced used is bigger, and set chromatographic peak span value also should be bigger.
C. chromatogram peak dot pair in the span of every group of peak dot pair is found, if the color for meeting condition b in the range of it be present
Spectral peak point pair, then be broken down into multiple new chromatogram peak dots pair, and by the horizontal stroke of each the chromatogram peak dot pair obtained after screening
Retention time scope of the coordinate section as potential chromatographic peak, to ensure that chromatographic peak obtains the division most repeated；
3) peak merges
In this step, main top half peak area between considering adjacent peak, peak height, ratio of the peak away between, with
These parameters carry out the judgement of peak fusion, two adjacent peaks of the condition that meets are merged as parameter.In this example, on
Half part peak area ratio is set as 1%, and top half relative peak height ratio is set to 5%, with respect to peak away from than being set to 5%.
By calculating the ratio of top half peak area, peak height, peak away between adjacent peak, and itself top half peak area with
The ratio of actual peak area, the interference of the factors such as ion gun is effectively reduced, realize accurate peak fusion.
4) peak adjusts
In this step, mainly according to the division of the span length of chromatographic peak peak maximum and the noise level calculated to peak
Merged and adjusted.The span length of peak maximum is similar to the computational methods of chromatographic peak span value, and this index can be effective
Influence caused by excluding the factors such as ion gun shakiness.Meanwhile the peak not calculated around chromatographic peak is merged in this step
Enter in chromatographic peak so that the calculating to chromatographic peak peak area is also more accurate.Finally by the noise level for estimating adjacent peak dot,
Chromatographic peak retention time starting point and end point particular location are adjusted, obtains more accurate peak division result.
5) evaluation and use of peak division result
Peak quantitative result as obtained by the above method is, it is necessary to visual directly perceived with the graphic result progress of initial data
Compare, to ensure the reliability of result.Also peak division result evaluation can be carried out between different samples compared with, with the result
Reasonability.At the same time, the above results are used for related research, including metabolism group or lipidomics mark and key
It is metabolized in the Quantitative Study of component, auxiliary realizes the discovery of biomarker.
Claims (6)
1. the chromatographic peak quantitative analysis method in a kind of complicated liquid-mass chromatography data, it is characterised in that comprise the following steps：
A. the XML file of mass spectrometric data is quickly read, according to mass-to-charge ratio, retention time and its threshold range in quantitative peak table,
Obtain the extraction chromatography figure of material in quantitative peak table；
B. determine in extraction chromatography of ions figure on the right direction each put with the immediate chromatogram point of this peak height value, referred to as color
Spectral peak point pair, and calculate the chromatographic peak span value of initial point and end point point-to-point transmission；By the physical condition of liquid chromatography mass spectrometric data,
Chromatographic peak span value in setting extraction chromatography of ions figure, finds the chromatogram peak dot pair more than the setting value；
C. the chromatogram peak dot pair in the span of every group of chromatogram peak dot pair is found, is more than multiple chromatograms if existing in the range of it
The chromatogram peak dot pair of peak span setting value, and then retain and meet in the absence of the inclusion relation of chromatographic peak in its starting point section
Multiple chromatogram peak dots pair of condition, otherwise only retain this group of chromatogram peak dot pair, each the chromatogram peak dot pair that will be obtained after screening
Retention time span scope of the chromatographic peak section as potential chromatographic peak；
If the d. peak-to-peak chromatogram peak dot pair existed less than chromatographic peak span setting value of adjacent chromatogram, corresponding maximum intensity is not 0,
The then retention time span scope using the abscissa zone of each acquired chromatogram peak dot pair as potential chromatographic peak, and will
It is recorded, chromatographic peak referred to as to be fused；
E. according to the ratio of top half peak area, peak height, peak away between adjacent peak, and itself top half peak area
With the ratio of actual peak area, necessary condition existing for definition chromatographic peak, to adjacent potential chromatographic peak or treated according to preparatory condition
Merge chromatographic peak convergence analysis；If chromatographic peak to be fused between two chromatographic peaks be present, analysis chromatographic peak and adjacent chromatographic peak
Ratio, chromatographic peak to be fused is fused in a certain chromatographic peak；
F. issuable peak shape in the liquid-mass chromatography chromatographic peak under complex environment is analyzed, obtains each potential chromatographic peak and its
Adjacent potential chromatographic peak or the relation of adjacent baselines and noise, the retention time scope of the chromatographic peak is sequentially adjusted in, it is fixed to realize
Measure the chromatographic peak peak division of extracting data chromatography of ions figure；
G. the division result of the different samples under same experiment condition is compared using the above method, the accuracy of the result and
Reliability, result is applied in the quantitative analysis of liquid-mass chromatography data.
2. the chromatographic peak quantitative analysis method in a kind of complicated liquid-mass chromatography data according to claim 1, its feature exist
In first completely reading whole XML file data, the acquisition of extraction chromatography of ions figure is completed, carries out baseline correction automatically.
3. according to the method for claim 1, it is characterised in that be decomposed into the peak partition process of liquid-mass chromatography data latent
In three subdivision of chromatographic peak, fusion and adjustment relatively independent steps.
4. according to the method for claim 3, it is characterised in that potential chromatographic peak fusion method specifically includes following steps：
H. descending arrangement is carried out according to peak height value to potential chromatographic peak acquired in previous step, obtains new potential chromatographic peak
List；
I. according to new potential chromatogram peak list, peak height, the peak area of first potential chromatographic peak and its adjacent chromatographic peak are calculated
With top half area in two peak neighbor distances, and the potential chromatographic peak each merged and the ratio of its own total peak area,
To meeting that the peak of condition carries out effective integration, until the color for the condition that meets is not present in the adjacent both sides of the potential chromatographic peak after fusion
Untill spectral peak, while record the potential chromatographic peak after being fused and merging；
J. the potential chromatographic peak after being fused and merging is removed from the list, and repeats the i-th step；
K. the ratio of top half area and its own peak area in the potential chromatographic peak each merged is calculated, if in the presence of two peaks
Index above is more than user's setting value, then it is reclassified as to potential chromatographic peak respectively, and merged with other with jth step
Potential chromatographic peak afterwards is merged.
5. according to the method for claim 3, it is characterised in that potential chromatographic peak method of adjustment specifically includes following steps：
L. the span length and noise level of adjacent potential chromatographic peak peak maximum are calculated successively according to retention time order, to less than pre-
If span length and the higher adjacent chromatographic peak of noise level are merged；If adjacent chromatographic peak is not merged and noise level
It is higher, it is necessary to remove noise spot after, redefine the retention time start-stop scope of chromatographic peak；
If m. the adjacent one or both sides of data are not present adjacent chromatographic peak, calculate data and close on noise or baseline peak dot
Distance and peak height, and corresponding desired value is set by the user, to meeting that the index of condition merges, until completing to close on to all
The analysis at peak；If adjacent with other potential chromatographic peaks after fusion, calculated again according to step l；
N. found between the potential chromatographic peak retention time scope obtained in step m according to peak height order and be more than setting peak height
Peak, if the peak less than the peak height in adjacent ranges be present, merged, until without adjacent peak or adjacent with potential chromatographic peak
Untill；After fusion, its chromatographic peak span value is calculated, if being more than setting value, is also classified as independent chromatographic peak.
6. according to the method for claim 5, it is characterised in that the result after potential chromatographic peak adjustment can be used for liquid-mass chromatography
The quantitative analysis of complicated chromatographic peak in data, i.e., the partition process of all liquid-mass chromatography data, is used equally under same experiment
Its analysis result is verified in quantitative analysis.
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| CN109001354B (en) * | 2018-05-30 | 2020-09-04 | 迈克医疗电子有限公司 | Wave crest identification method and device, chromatographic analyzer and storage medium |
| JP7430265B2 (en) * | 2019-12-17 | 2024-02-09 | エフ． ホフマン－ラ ロシュ アーゲー | Method and apparatus for multiple transition monitoring |
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| US6873915B2 (en) * | 2001-08-24 | 2005-03-29 | Surromed, Inc. | Peak selection in multidimensional data |
| CA2501003C (en) * | 2004-04-23 | 2009-05-19 | F. Hoffmann-La Roche Ag | Sample analysis to provide characterization data |
| CN105334279B (en) * | 2014-08-14 | 2017-08-04 | 大连达硕信息技术有限公司 | A kind of processing method of high resolution mass spectrum data |
| CN105891397B (en) * | 2015-01-26 | 2017-06-09 | 大连达硕信息技术有限公司 | A kind of blob detection method that comprehensive two dimensional gas chromatography is separate |
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