CN108535403B - The method and device of data processing - Google Patents
The method and device of data processing Download PDFInfo
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- CN108535403B CN108535403B CN201810346349.9A CN201810346349A CN108535403B CN 108535403 B CN108535403 B CN 108535403B CN 201810346349 A CN201810346349 A CN 201810346349A CN 108535403 B CN108535403 B CN 108535403B
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- G—PHYSICS
- G01—MEASURING; TESTING
- G01N—INVESTIGATING OR ANALYSING MATERIALS BY DETERMINING THEIR CHEMICAL OR PHYSICAL PROPERTIES
- G01N30/00—Investigating or analysing materials by separation into components using adsorption, absorption or similar phenomena or using ion-exchange, e.g. chromatography or field flow fractionation
- G01N30/96—Investigating or analysing materials by separation into components using adsorption, absorption or similar phenomena or using ion-exchange, e.g. chromatography or field flow fractionation using ion-exchange
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- G—PHYSICS
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- G01N30/00—Investigating or analysing materials by separation into components using adsorption, absorption or similar phenomena or using ion-exchange, e.g. chromatography or field flow fractionation
- G01N30/02—Column chromatography
- G01N30/86—Signal analysis
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- G—PHYSICS
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- G01N—INVESTIGATING OR ANALYSING MATERIALS BY DETERMINING THEIR CHEMICAL OR PHYSICAL PROPERTIES
- G01N30/00—Investigating or analysing materials by separation into components using adsorption, absorption or similar phenomena or using ion-exchange, e.g. chromatography or field flow fractionation
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- G01N—INVESTIGATING OR ANALYSING MATERIALS BY DETERMINING THEIR CHEMICAL OR PHYSICAL PROPERTIES
- G01N30/00—Investigating or analysing materials by separation into components using adsorption, absorption or similar phenomena or using ion-exchange, e.g. chromatography or field flow fractionation
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- G01N30/86—Signal analysis
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- G01N2030/862—Other mathematical operations for data preprocessing
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Abstract
The present invention provides a kind of method and devices of data processing, are related to mass spectral analysis field.This method comprises: obtaining specified daughter ion and all parent ions, specified daughter ion chromatogram after small echo handles to obtain noise reduction is carried out to specified daughter ion, the appearance time of specified daughter ion is determined based on specified daughter ion chromatogram, all parent ion time serieses after small echo handles to obtain noise reduction are carried out to all parent ions, the appearance time of all parent ions is determined based on all parent ion time serieses, the appearance time of appearance time and all parent ions based on specified daughter ion obtains multiple alternative parent ions that appearance time is located in specified daughter ion appearance time preset range, it calculates the small echo correlation of specified daughter ion and multiple alternative parent ions and generates small echo correlation data, judge that small echo correlation data is higher than the parent ion of preset data based on small echo correlation data, to obtain parent ion corresponding with specified daughter ion.The present invention, which is able to achieve, searches the corresponding parent ion of data neutron ion.
Description
Technical field
The present invention relates to mass spectral analysis fields, in particular to a kind of method and device of data processing.
Background technique
Mass spectral analysis can be used for the sensitivity of detection compound and the accuracy of diagnostic compounds, so that it is widely used
In biology, medicine, the fields such as environment and chemistry.The innovation of hardware is so that the series system of mass analyzer increases in mass spectrum, matter
Spectral resolution is substantially improved, but simultaneously but also demand and requirement of the researcher to processing mass spectrometric data are continuously increased.
Level four bars series connection time-of-flight mass spectrometry instrument is a kind of tandem mass spectrum.Its one of working method is, in level Four
After bar has screened parent ion, parent ion can enter a reaction chamber and be cracked into as daughter ion, when all daughter ions enter
Between in flight instrument and be recorded quality information.This mass spectrometric data acquisition mode is referred to as the data acquisition modes independently of information
(DIA).The advantages of DIA, is that it is able to record the information of all daughter ions, but disadvantage be directly to learn parent ion and
The one-to-one relationship of daughter ion.
Sequential Windowed Acquisition of all Theoretical fragment ions
(SWATH) it is one of DIA, is applied primarily to proteomics.When carrying out the analysis of proteomics, in order to overcome
The corresponding relationship problem of parent ion and daughter ion, researcher can establish the mass spectral database of standard protein in advance, by by SWATH
Data are compared with java standard library, can show which protein is present in sample.And for the compound of not standard items, do not have
Database can compare, thus substance present in fubaritic sample.
Summary of the invention
In view of this, a kind of method and device for being designed to provide data processing of the embodiment of the present invention, is looked into realizing
Look for the corresponding parent ion of data neutron ion.
In a first aspect, the embodiment of the invention provides a kind of methods of data processing, which comprises obtain specified son
Ion and all parent ions；Specified daughter ion chromatogram after small echo handles to obtain noise reduction is carried out to the specified daughter ion, and
The appearance time of the specified daughter ion is determined based on the specified daughter ion chromatogram；Small echo is carried out to all parent ions
Processing obtains all parent ion time serieses after noise reduction, and determines all mothers based on all parent ion time serieses
The appearance time of ion；The appearance time of appearance time and all parent ions based on the specified daughter ion obtains appearance
Time is located at multiple alternative parent ions in the appearance time preset range of the specified daughter ion；Calculate the specified daughter ion
With the small echo correlation of the multiple alternative parent ion and generate small echo correlation data；Sentenced based on the small echo correlation data
The small echo correlation data of breaking is higher than the parent ion of preset data, to obtain parent ion corresponding with the specified daughter ion.
In preferred embodiments of the present invention, above-mentioned acquisition is specified before daughter ion and all parent ions, further includes: acquisition
The multiple parent ions and charge-mass ratio that charge-mass ratio is 1-1000 are 1-1000 and only multiple daughter ions of one charge of band；It will be described more
A daughter ion and the multiple parent ion are stored in a predetermined format.
It is above-mentioned that finger after small echo handles to obtain noise reduction is carried out to the specified daughter ion in preferred embodiments of the present invention
Stator chromatography of ions figure, and determine based on the specified daughter ion chromatogram appearance time of the specified daughter ion, comprising: it is right
The specified daughter ion carries out small echo and handles to obtain the specified daughter ion chromatogram after noise reduction, and is based on the specified daughter ion color
Spectrogram determine the specified daughter ion appearance number and each peak appearance time；Determine that the energy is raw according to the appearance number
At the parent ion number of the specified daughter ion, wherein the appearance number and the mother that the specified daughter ion can be generated
Ion number is equal.
It is above-mentioned that the small echo correlation number is judged based on the small echo correlation data in preferred embodiments of the present invention
According to the parent ion for being higher than preset data, after obtaining parent ion corresponding with the specified daughter ion, further includes: according to described
Specified daughter ion and parent ion corresponding with the specified daughter ion, draw the specified daughter ion and with the specified daughter ion
Chromatogram, small echo figure and the small echo dependency graph of corresponding parent ion.
In preferred embodiments of the present invention, the above method further include: the display specified daughter ion chromatogram and described
All parent ion chromatograms, so that user is intuitive to see the specified daughter ion chromatogram, all parent ion chromatograms
And the situation of change of the specified daughter ion chromatogram.
Second aspect, the embodiment of the invention provides a kind of device of data processing, described device includes: that primary and secondary ion obtains
Modulus block, for obtaining specified daughter ion and all parent ions；First appearance time obtain module, for it is described it is specified son from
Son carries out small echo and handles to obtain the specified daughter ion chromatogram after noise reduction, and based on described in the specified daughter ion chromatogram determination
The appearance time of specified daughter ion；Second appearance time obtains module, handles for carrying out small echo to all parent ions
All parent ion time serieses after to noise reduction, and all parent ions are determined based on all parent ion time serieses
Appearance time；Alternative parent ion obtains module, for appearance time and all parent ions based on the specified daughter ion
Appearance time obtain appearance time be located at multiple alternative parent ions in the appearance time preset range of the specified daughter ion；
Correlation data generation module, for calculating small echo correlation and the life of the specified daughter ion and the multiple alternative parent ion
At small echo correlation data；Corresponding parent ion obtains module, for judging the small echo phase based on the small echo correlation data
Closing property data are higher than the parent ion of preset data, to obtain parent ion corresponding with the specified daughter ion.
In preferred embodiments of the present invention, above-mentioned apparatus further include: primary and secondary ion acquisition module, for acquiring charge-mass ratio
Multiple parent ions and charge-mass ratio for 1-1000 are 1-1000 and only multiple daughter ions of one charge of band；Primary and secondary ion storage mould
Block, for storing the multiple daughter ion and the multiple parent ion in a predetermined format.
In preferred embodiments of the present invention, it includes: that appearance number obtains submodule that above-mentioned first appearance time, which obtains module,
Block for carrying out the specified daughter ion chromatogram after small echo handles to obtain noise reduction to the specified daughter ion, and is based on the finger
Stator chromatography of ions figure determine the specified daughter ion appearance number and each peak appearance time；Parent ion number determines submodule
Block, for determining the parent ion number that can generate the specified daughter ion according to the appearance number, wherein the appearance
Number is equal with the parent ion number that the energy generates the specified daughter ion.
In preferred embodiments of the present invention, above-mentioned apparatus further include: graphic plotting module, for according to the specified son
Ion and parent ion corresponding with the specified daughter ion draw the specified daughter ion and corresponding with the specified daughter ion
Chromatogram, small echo figure and the small echo dependency graph of parent ion.
In preferred embodiments of the present invention, above-mentioned apparatus further include: display module, for showing the specified daughter ion
Chromatogram and all parent ion chromatograms, so that user is intuitive to see the specified daughter ion chromatogram, described all
The situation of change of parent ion chromatogram and the specified daughter ion chromatogram.
Compared with prior art, the method and device for the data processing that various embodiments of the present invention provide obtains specified son first
Ion and all parent ions carry out the specified daughter ion chromatogram after small echo handles to obtain noise reduction to specified daughter ion, and are based on
Specified daughter ion chromatogram determines the appearance time of specified daughter ion, carries out small echo to all parent ions and handles after obtaining noise reduction
All parent ion time serieses, and determine based on all parent ion time serieses the appearance time of all parent ions, it is then based on
The appearance time of specified daughter ion and the appearance time of all parent ions obtain appearance time and are located at specified daughter ion appearance time
Multiple alternative parent ions in preset range calculate the small echo correlation of specified daughter ion and multiple alternative parent ions and generate small
Wave correlation data finally judges that small echo correlation data is higher than the parent ion of preset data based on small echo correlation data, with
Parent ion corresponding with specified daughter ion is obtained, searches the corresponding parent ion of data neutron ion to be able to achieve.
To enable the above objects, features and advantages of the present invention to be clearer and more comprehensible, preferred embodiment is cited below particularly, and cooperate
Appended attached drawing, is described in detail below.
Detailed description of the invention
In order to illustrate the technical solution of the embodiments of the present invention more clearly, below will be to needed in the embodiment attached
Figure is briefly described, it should be understood that the following drawings illustrates only certain embodiments of the present invention, therefore is not construed as pair
The restriction of range for those of ordinary skill in the art without creative efforts, can also be according to this
A little attached drawings obtain other relevant attached drawings.
Fig. 1 is the structural block diagram of electronic equipment provided in an embodiment of the present invention；
Fig. 2 is the flow diagram of the method for the data processing that first embodiment of the invention provides；
Fig. 3 is the flow diagram of the method for the data processing that second embodiment of the invention provides；
Fig. 4 is the structural block diagram of the device for the data processing that third embodiment of the invention provides.
Specific embodiment
Below in conjunction with attached drawing in the embodiment of the present invention, technical solution in the embodiment of the present invention carries out clear, complete
Ground description, it is clear that described embodiments are only a part of the embodiments of the present invention, instead of all the embodiments.Usually exist
The component of the embodiment of the present invention described and illustrated in attached drawing can be arranged and be designed with a variety of different configurations herein.Cause
This, is not intended to limit claimed invention to the detailed description of the embodiment of the present invention provided in the accompanying drawings below
Range, but it is merely representative of selected embodiment of the invention.Based on the embodiment of the present invention, those skilled in the art are not doing
Every other embodiment obtained under the premise of creative work out, shall fall within the protection scope of the present invention.
It should also be noted that similar label and letter indicate similar terms in following attached drawing, therefore, once a certain Xiang Yi
It is defined in a attached drawing, does not then need that it is further defined and explained in subsequent attached drawing.Meanwhile of the invention
In description, term " first ", " second " etc. are only used for distinguishing description, are not understood to indicate or imply relative importance.
As shown in Figure 1, being the block diagram of electronic equipment 100.The electronic equipment 100 includes: the dress of data processing
Set, memory 110, storage control 120, processor 130, Peripheral Interface 140, input-output unit 150, audio unit 160,
Display unit 170.
The memory 110, storage control 120, processor 130, Peripheral Interface 140, input-output unit 150, sound
Frequency unit 160 and each element of display unit 170 are directly or indirectly electrically connected between each other, with realize data transmission or
Interaction.It is electrically connected for example, these elements can be realized between each other by one or more communication bus or signal wire.The number
Device according to processing includes that at least one can be stored in the memory or consolidate in the form of software or firmware (firmware)
Change the software function module in the operating system (operating system, OS) of the client device.The processor
130 for executing the executable module stored in memory 110, such as the device software function mould that includes of the data processing
Block or computer program.
Wherein, memory 110 may be, but not limited to, random access memory (Random Access Memory,
RAM), read-only memory (Read Only Memory, ROM), programmable read only memory (Programmable Read-Only
Memory, PROM), erasable read-only memory (Erasable Programmable Read-Only Memory, EPROM),
Electricallyerasable ROM (EEROM) (Electric Erasable Programmable Read-Only Memory, EEPROM) etc..
Wherein, memory 110 is for storing program, and the processor 130 executes described program after receiving and executing instruction, aforementioned
Method performed by the server that the stream process that any embodiment of the embodiment of the present invention discloses defines can be applied to processor 130
In, or realized by processor 130.
Processor 130 may be a kind of IC chip, the processing capacity with signal.Above-mentioned processor 130 can
To be general processor, including central processing unit (Central Processing Unit, abbreviation CPU), network processing unit
(Network Processor, abbreviation NP) etc.；Can also be digital signal processor (DSP), specific integrated circuit (ASIC),
Ready-made programmable gate array (FPGA) either other programmable logic device, discrete gate or transistor logic, discrete hard
Part component.It may be implemented or execute disclosed each method, step and the logic diagram in the embodiment of the present invention.General processor
It can be microprocessor or the processor be also possible to any conventional processor etc..
Various input/output devices are couple processor 130 and memory 110 by the Peripheral Interface 140.Some
In embodiment, Peripheral Interface 140, processor 130 and storage control 120 can be realized in one single chip.Other one
In a little examples, they can be realized by independent chip respectively.
Input-output unit 150 is used to be supplied to the interaction that user input data realizes user and electronic equipment 100.It is described
Input-output unit 150 may be, but not limited to, mouse and keyboard etc..
Audio unit 160 provides a user audio interface, may include one or more microphones, one or more raises
Sound device and voicefrequency circuit.
Display unit 170 provides an interactive interface (such as user interface) between electronic equipment 100 and user
Or it is referred to for display image data to user.In the present embodiment, the display unit 170 can be liquid crystal display or touching
Control display.It can be the touching of the capacitance type touch control screen or resistance-type of support single-point and multi-point touch operation if touch control display
Control screen etc..Single-point and multi-point touch operation is supported to refer to that touch control display can sense on the touch control display one or more
The touch control operation generated simultaneously at a position, and the touch control operation that this is sensed transfers to processor 130 to be calculated and handled.
First embodiment
Referring to figure 2., Fig. 2 is a kind of flow chart of the method for data processing that first embodiment of the invention provides.Below
Process shown in Fig. 2 will be described in detail, which comprises
Step S101: specified daughter ion and all parent ions are obtained.
As an embodiment of the present embodiment, small echo is installed in the electronic device and finds mass spectrometry precursor ion data point
Software is analysed, the software is for analyzing SWATH data.It should be understood that SWATH data include multiple daughter ions and multiple
Parent ion obtains specified daughter ion and all parent ions, i.e. the software reads the specified daughter ion in SWATH data and all mothers
Ion.
Step S102: carrying out the specified daughter ion chromatogram after small echo handles to obtain noise reduction to the specified daughter ion, and
The appearance time of the specified daughter ion is determined based on the specified daughter ion chromatogram.
In the present embodiment, it after obtaining specified daughter ion, specifies daughter ion to carry out small echo this and handles after obtaining noise reduction
Specified daughter ion chromatogram, it is preferred that the signal that the specified daughter ion is handled using mexican hat small echo obtains noise reduction
Specified daughter ion chromatogram afterwards.
Further, daughter ion chromatogram is specified to determine that this specifies the appearance time of daughter ion based on this, it is possible to understand that,
When it is multiple that this, which specifies the appearance time of daughter ion, the appearance time at each peak is calculated separately, with the appearance at each peak of determination
Time.
Step S103: carrying out all parent ion time serieses after small echos handle to obtain noise reduction to all parent ions,
And the appearance time of all parent ions is determined based on all parent ion time serieses.
Similarly, after obtaining all parent ions, to all parent ions carry out small echo handle to obtain after noise reduction it is all it is female from
Time Sub-series, it is preferred that the signal that all parent ions are handled using mexican hat small echo, it is all after obtaining noise reduction
Parent ion time series.
Further, the appearance time of all parent ions is determined based on all parent ion time serieses, likewise, respectively
The appearance time of each parent ion in all parent ions is calculated, with the appearance time of all parent ions of determination.
As a kind of preferred mode of the embodiment of the present invention, when obtaining daughter ion chromatogram and parent ion time series,
Show the specified daughter ion chromatogram, so that user is intuitive to see specified daughter ion chromatogram, meanwhile, it adjusts and joins in user
Number optimizes when the selecting peak number amount of peak shape of specified daughter ion, shows the situation of change of daughter ion chromatogram, realizes visualization.
Step S104: the appearance time of appearance time and all parent ions based on the specified daughter ion obtains out
Peak time is located at multiple alternative parent ions in the appearance time preset range of the specified daughter ion.
Wherein, after determining the appearance time of appearance time and all parent ions of specified daughter ion, to specified daughter ion
Appearance time and the appearance times of all parent ions judged, daughter ion is specified similar in appearance time and its is right to obtain
The parent ion answered.Preferably, in the present embodiment, the appearance time of appearance time and all parent ions based on specified daughter ion
Obtain multiple alternative parent ions that appearance time is located in the appearance time preset range of the specified daughter ion.
Specifically, preset a time range as a kind of mode, when the appearance time for determining specified daughter ion and
After the appearance time of all parent ions, the appearance of each parent ion in the appearance time and all parent ions of specified daughter ion is calculated
The difference of time when except difference being located at pre-set time range, determines appearance time and the institute of the specified daughter ion
There is the appearance time of the parent ion in parent ion not close；When the difference is located within pre-set time range, sentence
The appearance time of the fixed specified daughter ion and the appearance time of the parent ion in all parent ions are close, difference are located at preparatory
Parent ion in the time range of setting alternately parent ion, to obtain multiple alternative parent ions.
Step S105: it calculates the small echo correlation of the specified daughter ion and the multiple alternative parent ion and generates small echo
Correlation data.
Further, the small echo correlation for calculating specified daughter ion and multiple alternative parent ions, generates according to calculated result
Small echo correlation data calculates the small of specified daughter ion and multiple alternative parent ions using morlet small echo as a kind of mode
Wave correlation.
Step S106: judge that the small echo correlation data is higher than the mother of preset data based on the small echo correlation data
Ion, to obtain parent ion corresponding with the specified daughter ion.
Wherein, as a kind of mode, a threshold is preset using the threshold as preset data and is then based on small echo
Correlation data and preset data screen alternative parent ion, when small echo correlation data is higher than preset data, then sentence
The fixed corresponding parent ion of small echo correlation data is the specified corresponding parent ion of daughter ion.Further, by the datagram
Announcement is stored.
The method for the data processing that first embodiment of the invention provides obtains specified daughter ion and all parent ions first, right
Specified daughter ion carries out small echo and handles to obtain the specified daughter ion chromatogram after noise reduction, and is determined based on specified daughter ion chromatogram
The appearance time of specified daughter ion carries out all parent ion time serieses after small echo handles to obtain noise reduction to all parent ions,
And the appearance time of all parent ions is determined based on all parent ion time serieses, it is then based on the appearance time of specified daughter ion
It is multiple alternative in specified daughter ion appearance time preset range that appearance time is obtained with the appearance time of all parent ions
Parent ion calculates the small echo correlation of specified daughter ion and multiple alternative parent ions and generates small echo correlation data, last base
Judge that small echo correlation data is higher than the parent ion of preset data in small echo correlation data, it is corresponding with specified daughter ion to obtain
Parent ion, search the corresponding parent ion of data neutron ion to be able to achieve.
Second embodiment
Referring to figure 3., Fig. 3 is a kind of flow chart of the method for data processing that second embodiment of the invention provides.Below
Process shown in Fig. 3 will be described in detail, which comprises
Step S201: the multiple parent ions and charge-mass ratio that acquisition charge-mass ratio is 1-1000 are 1-1000 and only one charge of band
Multiple daughter ions.
The model of mass-to-charge ratio (m/z) is chosen when mass spectrum acquires data as this embodiment of the present embodiment
It encloses for 1-1000, multiple daughter ions of one charge of multiple parent ions and band are scanned, to obtain the more of small molecule
A daughter ion and multiple parent ions enable the software to be looked into for the daughter ion of small molecule and the corresponding relationship of parent ion
It looks for.
It is produced it should be noted that the present embodiment not to the analysis of isotopic peak, is avoided because of analysis isotopic peak
Raw mistake.
Step S202: the multiple daughter ion and the multiple parent ion are stored in a predetermined format.
Multiple daughter ions of acquisition and multiple parent ions are imported into the small echo as SWATH data and find mass spectrometry precursor ion number
According to analysis software, and the data of multiple daughter ions and multiple parent ions are stored in a predetermined format.
Step S203: specified daughter ion and all parent ions are obtained.
Step S204: carrying out the specified daughter ion chromatogram after small echo handles to obtain noise reduction to the specified daughter ion, and
Based on the specified daughter ion chromatogram determine the specified daughter ion appearance number and each peak appearance time.
A kind of appearance time as mode, at each peak for specifying the determining specified daughter ion of daughter ion chromatogram based on this
While, the appearance number of the determining specified daughter ion of daughter ion chromatogram is also specified based on this, it is possible to understand that, the appearance number
It can be one, can be two, can be three, or it is multiple etc., it is not limited here.
Step S205: determining the parent ion number that can generate the specified daughter ion according to the appearance number,
In, the appearance number is equal with the parent ion number that the energy generates the specified daughter ion.
After the appearance number for obtaining specified daughter ion, determined according to the appearance number can generate the mother for specifying daughter ion from
Sub- number, wherein the appearance number is equal with that can generate the specified parent ion number of daughter ion, i.e. a peak represent a mother from
Son.
Step S206: carrying out all parent ion time serieses after small echos handle to obtain noise reduction to all parent ions,
And the appearance time of all parent ions is determined based on all parent ion time serieses.
Step S207: the appearance time of appearance time and all parent ions based on the specified daughter ion obtains out
Peak time is located at multiple alternative parent ions in the appearance time preset range of the specified daughter ion.
Step S208: it calculates the small echo correlation of the specified daughter ion and the multiple alternative parent ion and generates small echo
Correlation data.
Step S209: judge that the small echo correlation data is higher than the mother of preset data based on the small echo correlation data
Ion, to obtain parent ion corresponding with the specified daughter ion.
Step S210: according to the specified daughter ion and parent ion corresponding with the specified daughter ion, the finger is drawn
Chromatogram, small echo figure and the small echo dependency graph of stator ion and parent ion corresponding with the specified daughter ion.
Wherein, after obtaining parent ion corresponding with specified daughter ion, daughter ion is specified according to this and specifies son with this
The corresponding parent ion of ion, draw the chromatogram of specified daughter ion and parent ion corresponding with specified daughter ion, small echo figure and
Small echo dependency graph.
Second embodiment of the invention provide data processing method acquire first charge-mass ratio be 1-1000 it is multiple mothers from
Son and charge-mass ratio are 1-1000 and only multiple daughter ions of one charge of band, by multiple daughter ions and multiple parent ions to fix in advance
Formula is stored, and specified daughter ion and all parent ions are then obtained, and is carried out small echo to specified daughter ion and is handled after obtaining noise reduction
Specified daughter ion chromatogram, and the appearance number of specified daughter ion and going out for each peak are determined based on specified daughter ion chromatogram
Peak time, can be at the parent ion number of the holy specified daughter ion according to the determination of appearance number, then carries out small echo processing to parent ion
All parent ion time serieses after obtaining noise reduction, and when determining the appearance of all parent ions based on all parent ion time serieses
Between, the appearance time of appearance time and all parent ions based on specified daughter ion obtains appearance time and goes out positioned at specified daughter ion
It is related to the small echo of multiple alternative parent ions finally to calculate specified daughter ion for multiple alternative parent ions in peak time preset range
Property and generate small echo correlation data, based on small echo correlation data judge small echo correlation data be higher than preset data it is female from
Son draws specified daughter ion and parent ion corresponding with specified daughter ion to obtain parent ion corresponding with specified daughter ion
Chromatogram, small echo figure and small echo dependency graph, so that reality searches the corresponding parent ion of daughter ion of data small molecular.
3rd embodiment
Referring to figure 4., Fig. 4 is a kind of structural block diagram of the device 200 for data processing that third embodiment of the invention provides.
Structural block diagram shown in Fig. 4 will be illustrated below, the device 200 of shown data processing includes: primary and secondary ion acquisition module
210, primary and secondary ion storage module 220, primary and secondary obtain module 240, the second appearance from sub-acquisition module 230, the first appearance time
Time-obtaining module 250, alternative parent ion obtain module 260, correlation data generation module 270, corresponding parent ion and obtain mould
Block 280, graphic plotting module 290 and display module 300, in which:
Primary and secondary ion acquisition module 210, acquisition charge-mass ratio be 1-1000 multiple parent ions and charge-mass ratio be 1-1000 and
Multiple daughter ions of one charge of band.
Primary and secondary ion storage module 220, for by the multiple daughter ion and the multiple parent ion in a predetermined format into
Row storage.
Primary and secondary is from sub-acquisition module 230, for obtaining specified daughter ion and all parent ions.
First appearance time obtains module 240, handles after obtaining noise reduction for carrying out small echo to the specified daughter ion
Daughter ion chromatogram is specified, and determines the appearance time of the specified daughter ion based on the specified daughter ion chromatogram.As
A kind of mode, it includes: that appearance number acquisition submodule 242 and parent ion number determine which, which obtains module 240,
Submodule 244, in which:
Appearance number acquisition submodule 242, for carrying out the finger after small echo handles to obtain noise reduction to the specified daughter ion
Stator chromatography of ions figure, and based on the specified daughter ion chromatogram determine the specified daughter ion appearance number and each peak
Appearance time.
Parent ion number determines submodule 244, for determining that the energy generates the specified son according to the appearance number
The parent ion number of ion, wherein the appearance number is equal with the parent ion number that the energy generates the specified daughter ion.
Second appearance time obtains module 250, handles after obtaining noise reduction for carrying out small echo to all parent ions
All parent ion time serieses, and determine based on all parent ion time serieses the appearance time of all parent ions.
Alternative parent ion obtains module 260, for based on the specified daughter ion appearance time and it is described it is all it is female from
Son appearance time obtain appearance time be located in the appearance time preset range of the specified daughter ion it is multiple it is alternative mothers from
Son.
Correlation data generation module 270, for calculating the small of the specified daughter ion and the multiple alternative parent ion
Wave correlation simultaneously generates small echo correlation data.
Corresponding parent ion obtains module 280, for judging the small echo correlation number based on the small echo correlation data
According to the parent ion for being higher than preset data, to obtain parent ion corresponding with the specified daughter ion.
Graphic plotting module 290, for according to the specified daughter ion and parent ion corresponding with the specified daughter ion,
Draw chromatogram, small echo figure and the small echo correlation of the specified daughter ion and parent ion corresponding with the specified daughter ion
Figure.
Display module 300, for showing the specified daughter ion chromatogram and all parent ion chromatograms, for
Family is intuitive to see the specified daughter ion chromatogram, all parent ion chromatograms and the specified daughter ion chromatogram
With the situation of change of all parent ion chromatograms.
The present embodiment refers to above-mentioned the process of the respective function of each Implement of Function Module of the device 200 of data processing
Content described in Fig. 1 to embodiment illustrated in fig. 3, details are not described herein again.
In conclusion the method and device of data processing provided in an embodiment of the present invention obtains specified daughter ion and institute first
Have parent ion, the specified daughter ion chromatogram after small echo handles to obtain noise reduction carried out to specified daughter ion, and based on specified son from
Sub- chromatogram determines the appearance time of specified daughter ion, to all parent ions carry out small echo handle to obtain after noise reduction it is all it is female from
Time Sub-series, and determine based on all parent ion time serieses the appearance time of all parent ions, be then based on specified son from
The appearance time of son and the appearance time of all parent ions obtain appearance time and are located at specified daughter ion appearance time preset range
Interior multiple alternative parent ions calculate the small echo correlation of specified daughter ion and multiple alternative parent ions and generate small echo correlation
Data finally judge that small echo correlation data is higher than the parent ion of preset data based on small echo correlation data, to obtain and refer to
The corresponding parent ion of stator ion searches the corresponding parent ion of data neutron ion to be able to achieve.
In several embodiments provided herein, it should be understood that disclosed device and method can also pass through
Other modes are realized.The apparatus embodiments described above are merely exemplary, for example, flow chart and block diagram in attached drawing
Show the device of multiple embodiments according to the present invention, the architectural framework in the cards of method and computer program product,
Function and operation.In this regard, each box in flowchart or block diagram can represent the one of a module, section or code
Part, a part of the module, section or code, which includes that one or more is for implementing the specified logical function, to be held
Row instruction.It should also be noted that function marked in the box can also be to be different from some implementations as replacement
The sequence marked in attached drawing occurs.For example, two continuous boxes can actually be basically executed in parallel, they are sometimes
It can execute in the opposite order, this depends on the function involved.It is also noted that every in block diagram and or flow chart
The combination of box in a box and block diagram and or flow chart can use the dedicated base for executing defined function or movement
It realizes, or can realize using a combination of dedicated hardware and computer instructions in the system of hardware.
In addition, each functional module in each embodiment of the present invention can integrate one independent portion of formation together
Point, it is also possible to modules individualism, an independent part can also be integrated to form with two or more modules.
It, can be with if the function is realized and when sold or used as an independent product in the form of software function module
It is stored in a computer readable storage medium.Based on this understanding, technical solution of the present invention is substantially in other words
The part of the part that contributes to existing technology or the technical solution can be embodied in the form of software products, the meter
Calculation machine software product is stored in a storage medium, including some instructions are used so that a computer equipment (can be a
People's computer, server or network equipment etc.) it performs all or part of the steps of the method described in the various embodiments of the present invention.
And storage medium above-mentioned includes: that USB flash disk, mobile hard disk, read-only memory (ROM, Read-Only Memory), arbitrary access are deposited
The various media that can store program code such as reservoir (RAM, Random Access Memory), magnetic or disk.It needs
Illustrate, herein, relational terms such as first and second and the like be used merely to by an entity or operation with
Another entity or operation distinguish, and without necessarily requiring or implying between these entities or operation, there are any this realities
The relationship or sequence on border.Moreover, the terms "include", "comprise" or its any other variant are intended to the packet of nonexcludability
Contain, so that the process, method, article or equipment for including a series of elements not only includes those elements, but also including
Other elements that are not explicitly listed, or further include for elements inherent to such a process, method, article, or device.
In the absence of more restrictions, the element limited by sentence "including a ...", it is not excluded that including the element
Process, method, article or equipment in there is also other identical elements.
The foregoing is only a preferred embodiment of the present invention, is not intended to restrict the invention, for the skill of this field
For art personnel, the invention may be variously modified and varied.All within the spirits and principles of the present invention, made any to repair
Change, equivalent replacement, improvement etc., should all be included in the protection scope of the present invention.It should also be noted that similar label and letter exist
Similar terms are indicated in following attached drawing, therefore, once being defined in a certain Xiang Yi attached drawing, are then not required in subsequent attached drawing
It is further defined and explained.
The above description is merely a specific embodiment, but scope of protection of the present invention is not limited thereto, any
Those familiar with the art in the technical scope disclosed by the present invention, can easily think of the change or the replacement, and should all contain
Lid is within protection scope of the present invention.Therefore, the protection scope of the present invention shall be subject to the protection scope of the claims.
Claims (10)
1. a kind of method of data processing, which is characterized in that the described method includes:
Obtain specified daughter ion and all parent ions；
Specified daughter ion chromatogram after small echo handles to obtain noise reduction is carried out to the specified daughter ion, and is based on the specified son
Chromatography of ions figure determines the appearance time of the specified daughter ion；
All parent ion time serieses after small echos handle to obtain noise reduction are carried out to all parent ions, and based on described all
Parent ion time series determines the appearance time of all parent ions；
The appearance time of appearance time and all parent ions based on the specified daughter ion obtains appearance time and is located at institute
State multiple alternative parent ions in the appearance time preset range of specified daughter ion；
It calculates the small echo correlation of the specified daughter ion and the multiple alternative parent ion and generates small echo correlation data；
Based on the small echo correlation data judge the small echo correlation data be higher than preset data parent ion, with obtain with
The corresponding parent ion of the specified daughter ion.
2. the method according to claim 1, wherein it is described obtain specified daughter ion and all parent ions before,
Further include:
The multiple parent ions and charge-mass ratio that acquisition charge-mass ratio is 1-1000 are 1-1000 and only multiple daughter ions of one charge of band；
The multiple daughter ion and the multiple parent ion are stored in a predetermined format.
3. according to the method described in claim 2, it is characterized in that, described handle to obtain to the specified daughter ion progress small echo
Specified daughter ion chromatogram after noise reduction, and when determining the appearance of the specified daughter ion based on the specified daughter ion chromatogram
Between, comprising:
Specified daughter ion chromatogram after small echo handles to obtain noise reduction is carried out to the specified daughter ion, and is based on the specified son
Chromatography of ions figure determine the specified daughter ion appearance number and each peak appearance time；
Being determined according to the appearance number can generate the parent ion number of the specified daughter ion, wherein the appearance number and
The parent ion number that the specified daughter ion can be generated is equal.
4. according to the method described in claim 3, it is characterized in that, it is described based on the small echo correlation data judge it is described small
Wave correlation data is higher than the parent ion of preset data, after obtaining parent ion corresponding with the specified daughter ion, also wraps
It includes:
According to the specified daughter ion and parent ion corresponding with the specified daughter ion, draw the specified daughter ion and with institute
State the chromatogram, small echo figure and small echo dependency graph of the corresponding parent ion of specified daughter ion.
5. according to the method described in claim 4, it is characterized in that, the method also includes:
The specified daughter ion chromatogram and all parent ion chromatograms are shown, so that user is intuitive to see described specify
The situation of change of daughter ion chromatogram, all parent ion chromatograms and the specified daughter ion chromatogram.
6. a kind of device of data processing, which is characterized in that described device includes:
Primary and secondary is from sub-acquisition module, for obtaining specified daughter ion and all parent ions；
First appearance time obtains module, for the specified daughter ion carry out small echo handle to obtain specified son after noise reduction from
Sub- chromatogram, and determine based on the specified daughter ion chromatogram appearance time of the specified daughter ion；
Second appearance time obtains module, for all parent ions carry out small echos handle to obtain after noise reduction it is all it is female from
Time Sub-series, and determine based on all parent ion time serieses the appearance time of all parent ions；
Alternative parent ion obtains module, the appearance for appearance time and all parent ions based on the specified daughter ion
Time obtains appearance time and is located at multiple alternative parent ions in the appearance time preset range of the specified daughter ion；
Correlation data generation module, for calculating the small echo correlation of the specified daughter ion and the multiple alternative parent ion
And generate small echo correlation data；
Corresponding parent ion obtains module, pre- for judging that the small echo correlation data is higher than based on the small echo correlation data
If the parent ion of data, to obtain parent ion corresponding with the specified daughter ion.
7. device according to claim 6, which is characterized in that described device further include:
Primary and secondary ion acquisition module, for acquiring multiple parent ions that charge-mass ratio is 1-1000 and charge-mass ratio is 1-1000 and only band
Multiple daughter ions of one charge；
Primary and secondary ion storage module, for storing the multiple daughter ion and the multiple parent ion in a predetermined format.
8. device according to claim 7, which is characterized in that first appearance time obtains module and includes:
Appearance number acquisition submodule, for carrying out the specified daughter ion after small echo handles to obtain noise reduction to the specified daughter ion
Chromatogram, and when determining based on the specified daughter ion chromatogram appearance number and each peak appearance of the specified daughter ion
Between；
Parent ion number determines submodule, for determining the parent ion that can generate the specified daughter ion according to the appearance number
Number, wherein the appearance number is equal with the parent ion number that the energy generates the specified daughter ion.
9. device according to claim 8, which is characterized in that described device further include:
Graphic plotting module, for drawing institute according to the specified daughter ion and parent ion corresponding with the specified daughter ion
State chromatogram, small echo figure and the small echo dependency graph of specified daughter ion and parent ion corresponding with the specified daughter ion.
10. device according to claim 9, which is characterized in that described device further include:
Display module, for showing the specified daughter ion chromatogram and all parent ion chromatograms, so that user is intuitive
See the variation of the specified daughter ion chromatogram, all parent ion chromatograms and the specified daughter ion chromatogram in ground
Situation.
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| CN114137103B (en) * | 2021-11-03 | 2023-06-02 | 湖北省农业科学院农业质量标准与检测技术研究所 | Method for converting liquid chromatography diode array data into fingerprint |
Citations (3)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| CN104779132A (en) * | 2009-05-06 | 2015-07-15 | Mks仪器公司 | Electrostatic ion trap |
| CN105518455A (en) * | 2013-09-09 | 2016-04-20 | 株式会社岛津制作所 | Peak detection method |
| CN105718723A (en) * | 2016-01-18 | 2016-06-29 | 吉林大学 | Spectrum peak position detection method in mass spectrum data processing |
-
2018
- 2018-04-17 CN CN201810346349.9A patent/CN108535403B/en active Active
Patent Citations (3)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| CN104779132A (en) * | 2009-05-06 | 2015-07-15 | Mks仪器公司 | Electrostatic ion trap |
| CN105518455A (en) * | 2013-09-09 | 2016-04-20 | 株式会社岛津制作所 | Peak detection method |
| CN105718723A (en) * | 2016-01-18 | 2016-06-29 | 吉林大学 | Spectrum peak position detection method in mass spectrum data processing |
Non-Patent Citations (6)
| Title |
|---|
| Arctic sea ice drift from wavelet analysis of N SCAT and special sensor microwave imager data;Antony K. Liu 等;《JOURNAL OF GEOPHYSICAL RESEARCH》;19990515;第104卷(第C5期);第11529-11538页 |
| Comparison of public peak detection algorithms for MALDI mass spectrometry data analysis;Chao Yang 等;《BMC Bioinformatics》;20091231;第10卷(第4期);第1-13页 |
| Improved peak detection in mass spectrum by incorporating continuous wavelet transform-based pattern matching;Pan Du 等;《BIOINFORMATICS》;20061231;第22卷(第17期);第2059-2065页 |
| 基于质谱的定量蛋白质组学策略和方法研究进展;常乘 等;《中国科学》;20151231;第45卷(第5期);第425-438页 |
| 液质联用技术用于复杂混合物体系中小分子化合物的分析;余玲玲 等;《中国科学》;20171231;第47卷(第12期);第1379-1391页 |
| 连续小波变换-纯变量法解析气相色谱-质谱重叠信号;王国庆 等;《郑州轻工业学院学报(自然科学版)》;20060228;第21卷(第1期);第12-15页 |
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