Improvements in and related to ion analysis
Patent Information
- Authority / Receiving Office
- JP · JP
- Patent Type
- Patents
- Current Assignee / Owner
- SHIMADZU SEISAKUSHO LTD
- Filing Date
- 2025-03-17
- Publication Date
- 2026-06-23
Smart Images
Figure 0007878498000054 
Figure 0007878498000055 
Figure 0007878498000056
Abstract
Claims
1. A method for processing data determined from image charge / current signals representing multiple ions of a given charge state (Q) undergoing vibrational motion at their respective vibrational frequencies (f) within an ion analyzer, The measured signal frequency (f) common to multiple measured image charge / current signals. ０ ) and a dataset including multiple estimated ion charge values corresponding to the amplitude of each of the multiple measured image charge / current signals, To generate multiple alternative integer charge values ([Qi]) corresponding to rounding one of the estimated ion charge values to the nearest integer, and, Step (a) One integer charge value ([Q i Select the ]) and use it to determine the selected measured signal frequency (f ０ Depending on the ion and / or the isotope or isotopic molecular species of the ion, a plurality of different image charge / current signal frequency candidate values (f ｉ Ｃａｎｄ ) calculate, and Step (b) The calculated plurality of image charge / current signal frequency candidate values (f ｉ Ｃａｎｄ The measured image charge / current signal is compared with multiple different signal frequencies (f), and a score value representing the similarity between them is calculated based on this comparison. The step is to perform the following steps Includes, Among the multiple alternative integer charge values generated, each of the alternative integer charge values ([ Q i Step (a) and step (b) are performed for ]), and then, Among the plurality of generated alternative integer charge values, identifying an alternative integer charge value ([Q ｉ ^]) that achieves the highest score value The highest score value is determined by this, Furthermore, after the highest score value is determined, the selected measured signal frequency (f ０ The charge state (Q) of an ion undergoing oscillating motion is determined by the identified alternative integer charge value ([Q]) that achieves the highest score value. ｉ A method that includes determining that something is equal to ^]).
2. Multiple different image charge / current signal frequency candidate values (f ｉ Ｃａｎｄ The calculation of ( ) is performed by selecting an integer n to quantify the number of protonated protons bonded to the ion, an integer k to quantify the difference in the number of neutrons in the nucleus between different isotopes or isotopic molecular species of the ion, and the mass of the proton as m. ｐ Let e be the charge of the proton and α be a pre-set calibration constant. [Number 50] The method according to claim 1, which is carried out in such a way as to satisfy the following conditions.
3. Multiple different image charge / current signal frequency candidate values (f ｉ Ｃａｎｄ The calculation of the mass m bonded to the ion is performed. Ｘ l is an integer selected to quantify the number of adducted ions, n is an integer selected to quantify the number of protonated protons attached to the ion, k is an integer selected to quantify the difference in the number of neutrons in the nucleus between different isotopes or isotopic molecular species of the ion, and m is the mass of the protons. ｐ Let e be the charge of the proton and α be a pre-set calibration constant. [Number 51] The method according to claim 1 or 2, which is carried out in such a way as to satisfy the conditions.
4. Obtaining the aforementioned dataset allows for the acquisition of the measured signal frequency (f) common to the multiple measured image charge / current signals. ０ The method according to any one of claims 1 to 3, comprising selecting a plurality of measured image charge / current signals and calculating the plurality of estimated ion charge values based on the measured amplitude of each of the plurality of measured image charge / current signals.
5. The similarity is calculated as an image charge / current signal frequency candidate value (f) whose difference from any of the signal frequencies among the plurality of measured image charge / current signals is smaller than a predetermined difference threshold. ｉ Ｃａｎｄ The method according to any one of claims 1 to 4, including the sum of the number of )
6. Multiple different image charge / current signal frequency candidate values (f ｉ Ｃａｎｄ The method according to any one of claims 1 to 5, wherein calculating the isotopic (n) is a selection of several different candidate states of ion isotopes or isotopic molecular species (k) that each share a common fixed candidate state for ion protonation (n).
7. Multiple different image charge / current signal frequency candidate values (f ｉ Ｃａｎｄ The method according to any one of claims 1 to 6, wherein calculating the isotope (k) comprises selecting a number of different candidate states for ion protonation (n) that each share a common fixed candidate state of an ion isotope or isotopic molecular species (k).
8. Multiple different image charge / current signal frequency candidate values (f ｉ Ｃａｎｄ The method according to any one of claims 1 to 7, wherein calculating () includes selecting different candidate states for ion protonation (n) and selecting different candidate states for ion isotopes or isotopic molecular species (k).
9. The identified integer charge value ([Q) that achieves the highest score value ｉ ^]) in accordance with, and, [Number 52] Due to this relationship, the selected measured signal frequency (f ０ The method according to any one of claims 1 to 8, comprising determining the mass value (M) of an ion undergoing oscillating motion.
10. An ion analyzer configured to process data determined from image charge / current signals representing multiple ions of a given charge state (Q) undergoing vibrational motion at their respective vibrational frequencies (f), The measured signal frequency (f) common to multiple measured image charge / current signals. ０ A dataset is obtained that includes the above-mentioned multiple measured image charge / current signals and multiple estimated ion charge values corresponding to the amplitude of each of the above-mentioned multiple measured image charge / current signals. Multiple alternative integer charge values ([Qi]) are generated, each corresponding to one of the estimated ion charge values rounded to the nearest integer value. Step (a) One integer charge value ([Q i Select the ]) and use it to determine the selected measured signal frequency (f ０ Depending on the ion and / or the isotope or isotopic molecular species (k) of the ion, a plurality of different image charge / current signal frequency candidate values (f ｉ Ｃａｎｄ ) calculate, and Step (b) The calculated plurality of image charge / current signal frequency candidate values (f ｉ Ｃａｎｄ The measured image charge / current signal is compared with multiple different signal frequencies (f), and a score value representing the similarity between them is calculated based on this comparison. The following steps are performed: It has a processor module configured as follows: Among the multiple alternative integer charge values generated, each of the alternative integer charge values ([ Q i Step (a) and step (b) are performed for ]), and then, Among the multiple alternative integer charge values generated, the alternative integer charge value that achieves the highest score value ([Q ｉ Identifying ^]) The highest score value is determined by the processor module, The processor module further determines the highest score value, and then determines the selected measured signal frequency (f ０ The charge state (Q) of an ion undergoing oscillating motion is determined by the identified alternative integer charge value ([Q]) that achieves the highest score value. ｉ A device configured to determine that something is equal to ^]).
11. An ion analyzer comprising the apparatus described in claim 10.
12. A computer program or computer program product adapted to perform the method described in any one of claims 1 to 9.
13. A computer-readable storage medium or data carrier comprising the computer program or computer program product described in claim 12.