Targeted Analysis 流程 v3.8.0.1Latest

• 一、基础数据整合
  • 1 读取编码并执行分析流程
  • 2 获取待测物谱图信息
• 二、分析流程执行
  • 1 获取分析参数analysisparams
  • 2 判断是否进入DRE流程
  • 3 数据库匹配
  • 4 根据MS2匹配结果决定下一步流程
  • 5 谱图评分
  • 6 结果存储
  • 7 判断是否遍历完成
• 三、结果文件输出
• 早期版本

示例来源：下述所有示例说明的数据来源为《重点检测毒物检测盒》CPT-7900，在分析流程执行后 以待测物100305百草枯为例。

参数来源：Database (DB)、targeted.json、static.json、instrument.json、common.json

参数来源格式说明：

1. 数据库.表.列名：例如 DB.cartridge.analysis_type_id，表示该参数是获取自数据库Database中Cartridge表对应的 analysis_type_id 列。
2. 数据库.表：例如 DB. analysis_type，表示该参数是获取自数据库 Database 中 Analysis_type 表。
3. Cartridge Info.spray_voltag_pos|neg ：竖线 “｜”，表示 “或”

一、基础数据整合

1 读取编码并执行分析流程

​ 环节概述：将试剂盒插入进样口后，设备自动读取当前试剂盒绑定的编码 (Cartridge Code)。点击一键检测后，在数据库中查询所对应的分析类型，并执行相应分析流程。

​ 参数来源：试剂盒RFID绑定的编号、DB.cartridge.analysis_type_id、DB.analysis_type

​ 示例说明

内容	对应值
试剂盒RFID绑定的编码	CPT-7900
cartridge.analysis_type_id	3
analysis_type	Targeted

2 获取待测物谱图信息

2.1 获取试剂盒信息 (Cartridge_Info)

环节概述：通过试剂盒绑定编码 (Cartridge Code)，在数据库中查询对应的试剂盒信息 (Cartridge Info)

参数来源：试剂盒绑定编码、DB.cartridge、DB.analysis_type.name

参数说明：参见MOS Doc / Guide / 方法参数配置指南

示例说明:

{
  "cartridge_code": "CPT-7900",
  "name_cn": "重点毒物PCS检测",
  "name_en": "重点毒物PCS检测",
  "description_cn": "重点毒物PCS检测盒",
  "description_en": "重点毒物PCS检测盒",
  "pre_spray_time": 500,
  "spray_voltage_pos": 4500,
  "spray_voltage_neg": 3500,
  "binding_params": {
    "tags": [],
    "compounds": ["100305", "100308", "100309", "100260", "100348", "100349", "100350"],
    "compounds_intstd": [],
    "compounds_black_list":[],
    "target_list":[]
  },
  "children": {},
  "evaluation_params": {},
  "acquisition_params": [],
  "extra_params": {},
  "scan_mode_list": [
    "normal"
  ]
}

2.2 获取待测物编号 (Compound code)

2.2.1 未设置QC

获取流程(已判断binding_params.target_list为空)：
​1) 通过试剂盒信息 (Cartridge Info) 中的绑定参数 (binding_params) ，获取其中 compounds 包含的所有 compound code，如果compounds_intstd不为空，获取其包含的内容
​ 2) 如果绑定参数 (binding_params) 绑定了一类待测物的 tags，需要在数据库中查询 tags 包含的所有 compound code
​ 3) 将绑定参数中黑名单 (compound_black_list) 包含的 compound code 进行剔除
​ 4) 对剩余所有 compound code 进行去重复，获得最终的 Compound Code
示例说明：
​ [100305, 100308, 100309, 100260, 100348, 100349, 100350]

2.2.2 已设置QC

获取流程(已判断binding_params.target_list不为空)：
​1) 通过试剂盒信息 (Cartridge Info) 中的绑定参数 (binding_params) ，获取binding_params.target_list中的内容
​2) 遍历target_list中的内容，
若当前物质的类型 (type) 为"compound"，则获取当前物质的编号 (compound_code)
若当前物质的类型 (type) 为"tag"，则获取当前tag的编号 ()
若当前物质的类型 (type) 为"qc"，则获取当前物质的编号 (compound_code) ，并标记为qc
​ 3) 将绑定参数中黑名单 (compound_black_list) 包含的 compound code 进行剔除
​ 4) 对剩余所有 compound code 进行去重复，获得最终的 Compound Code (标记为qc的物质不参与去重)

2.3 获取谱图信息 (Spectra Info)

​ 环节概述：根据 Compound Code、当前设备类型 (device type) 和分析类型 (analysis type) ，在数据库中查询当前试剂盒对应的待测物信息 (Spectra Info)

​ 参数来源：DB.spectrum、DB.compound、DB.experiment、DB.device_type

​ 参数说明：参见MOS Doc / Guide / 方法参数配置指南

​ 示例说明：

[
{
    "spectrum_id": 1900,
    "group": 3,
    "compound_code": "100305",
    "ms_level": 2,
    "peaks": [{"mz": 170.084, "intensity": 1.0}, {"mz": 144.081, "intensity": 0.4}, {"mz": 158.096, "intensity": 0.54}, {"mz": 118.065, "intensity": 0.28}, {"mz": 168, "intensity": 0.36}],
    "extra_param": {},
    "method_parameters": {"cid_q": 0.25, "polarity": "POS", "msn_params": [{"cid_amp": 2.0, "precursor_mz": 185.107}], "method_type": "MS2"},
    "compound": {
        "code": "100305",
        "name_cn": "QC：百草枯",
        "name_en": "QC：Paraquat dichloride",
        "cas": "1910-42-5",
        "mass": "256.053",
        "formula": "C12H14Cl2N2",
        "extra_data": {},
        "is_qc":1,
        "exit_when_qc_fail":0
        }
},
{
    "spectrum_id": 1900,
    "group": 3,
    "compound_code": "100305",
    "ms_level": 2,
    "peaks": [{"mz": 170.084, "intensity": 1.0}, {"mz": 144.081, "intensity": 0.4}, {"mz": 158.096, "intensity": 0.54}, {"mz": 118.065, "intensity": 0.28}, {"mz": 168, "intensity": 0.36}],
    "extra_param": {},
    "method_parameters": {"cid_q": 0.25, "polarity": "POS", "msn_params": [{"cid_amp": 2.0, "precursor_mz": 185.107}], "method_type": "MS2"},
    "compound": {
        "code": "100305",
        "name_cn": "百草枯",
        "name_en": "Paraquat dichloride",
        "cas": "1910-42-5",
        "mass": "256.053",
        "formula": "C12H14Cl2N2",
        "extra_data": {"basis": ""}
    }
},
{
    "spectrum_id": 1695,
    "group": 3,
    "compound_code": "100308",
    "ms_level": 2,
    "peaks": [{"mz": 477.086, "intensity": 1.0}, {"mz": 371.144, "intensity": 0.63}],
    "extra_param": {},
    "method_parameters": {"cid_q": 0.25, "polarity": "NEG", "msn_params": [{"cid_amp": 2.5, "precursor_mz": 521.076}], "method_type": "MS2"},
    "compound": {
        "code": "100308",
        "name_cn": "溴鼠灵(大隆)",
        "name_en": "Brodifacoum",
        "cas": "56073-10-0",
        "mass": "522.083",
        "formula": "C31H23BrO3",
        "extra_data": {"basis": ""}
    }
},
{
    "spectrum_id": 1910,
    "group": 2,
    "compound_code": "100309",
    "ms_level": 2,
    "peaks": [{"mz": 250.064, "intensity": 1.0}, {"mz": 462.8, "intensity": 0.69}, {"mz": 386.9, "intensity": 0.3}, {"mz": 506.8, "intensity": 0.61}],
    "extra_param": {},
    "method_parameters": {"cid_q": 0.25, "polarity": "NEG", "msn_params": [{"cid_amp": 2.5, "precursor_mz": 525.071}], "method_type": "MS2"},
    "compound": {
        "code": "100309",
        "name_cn": "溴敌隆",
        "name_en": "Bromadiolone",
        "cas": "28772-56-7",
        "mass": "526.078",
        "formula": "C30H23BrO4",
        "extra_data": {"basis": ""}
    }
},
{
    "spectrum_id": 520,
    "group": 1,
    "compound_code": "100260",
    "ms_level": 2,
    "peaks": [{"mz": 115.573, "intensity": 1}, {"mz": 230.139, "intensity": 0.12}, {"mz": 274.2, "intensity": 1}, {"mz": 86.036, "intensity": 1}, {"mz": 171.1, "intensity": 1}],
    "extra_param": {},
    "method_parameters": {"cid_q": 0.25, "polarity": "POS", "msn_params": [{"cid_amp": 1.5, "precursor_mz": 145.11}], "method_type": "MS2"},
    "compound": {
        "code": "100260",
        "name_cn": "氯化琥珀胆碱",
        "name_en": "Succinylcholine Chloride",
        "cas": "71-27-2",
        "mass": "360.158",
        "formula": "C14H30Cl2N2O4",
        "extra_data": {"basis": "临床药物"}
    }
},
{
    "spectrum_id": 1523,
    "group": 2,
    "compound_code": "100348",
    "ms_level": 2,
    "peaks": [{"mz": 157.076, "intensity": 1.0}, {"mz": 130, "intensity": 0.19}, {"mz": 168.068, "intensity": 0.0}],
    "extra_param": {},
    "method_parameters": {"cid_q": 0.25, "polarity": "POS", "msn_params": [{"cid_amp": 2.0, "precursor_mz": 183.092}], "method_type": "MS2"},
    "compound": {
        "code": "100348",
        "name_cn": "敌草快",
        "name_en": "Diquat dibromide monohydrate",
        "cas": "6385-62-2",
        "mass": "359.947",
        "formula": "C12H14Br2N2O",
        "extra_data": {}
    }
},
{
    "spectrum_id": 1563,
    "group": 2,
    "compound_code": "100349",
    "ms_level": 2,
    "peaks": [{"mz": 149.996, "intensity": 1.0}, {"mz": 124.017, "intensity": 0.12}],
    "extra_param": {},
    "method_parameters": {"cid_q": 0.25, "polarity": "NEG", "msn_params": [{"cid_amp": 1.5, "precursor_mz": 168.007}], "method_type": "MS2"},
    "compound": {
        "code": "100349",
        "name_cn": "草甘膦",
        "name_en": "Glyphosate",
        "cas": "1071-83-6",
        "mass": "169.014",
        "formula": "C3H8NO5P",
        "extra_data": {}
    }
},
{
    "spectrum_id": 660,
    "group": 1,
    "compound_code": "100350",
    "ms_level": 2,
    "peaks": [{"mz": 136.053, "intensity": 1}, {"mz": 134.038, "intensity": 0.9}, {"mz": 163.017, "intensity": 0.5}, {"mz": 119.027, "intensity": 0.5}, {"mz": 95.027, "intensity": 0.5}],
    "extra_param": {},
    "method_parameters": {"cid_q": 0.25, "polarity": "NEG", "msn_params": [{"cid_amp": 1.7, "precursor_mz": 180.043}], "method_type": "MS2"},
    "compound": {
        "code": "100350",
        "name_cn": "草铵膦",
        "name_en": "Glufosinate-ammonium",
        "cas": "77182-82-2",
        "mass": "215.103",
        "formula": "C5H18N3O4P",
        "extra_data": {}
    }
}
]

2.4 获取待测物谱图信息 (Compds. Spectra Info)

参数来源：Spectra Info

示例说明：

[
{
    "compound_code":"100305",
    "ms2":{
        "spectrum_id": 1900,
        "group": 3,
        "compound_code": "100305",
        "ms_level": 2,
        "peaks": [{"mz": 170.084, "intensity": 1.0}, {"mz": 144.081, "intensity": 0.4}, {"mz": 158.096, "intensity": 0.54}, {"mz": 118.065, "intensity": 0.28}, {"mz": 168, "intensity": 0.36}],
        "extra_param": {},
        "method_parameters": {"cid_q": 0.25, "polarity": "POS", "msn_params": [{"cid_amp": 2.0, "precursor_mz": 185.107}], "method_type": "MS2"},
        "compound": {
            "code": "100305",
            "name_cn": "QC：百草枯",
            "name_en": "QC：Paraquat dichloride",
            "cas": "1910-42-5",
            "mass": "256.053",
            "formula": "C12H14Cl2N2",
            "extra_data": {},
            "is_qc":1,
            "exit_when_qc_fail":0}
        },
    "ms3":{}
},
{
    "compound_code":"100305",
    "ms2":{
        "spectrum_id": 1900,
        "group": 3,
        "compound_code": "100305",
        "ms_level": 2,
        "peaks": [{"mz": 170.084, "intensity": 1.0}, {"mz": 144.081, "intensity": 0.4}, {"mz": 158.096, "intensity": 0.54}, {"mz": 118.065, "intensity": 0.28}, {"mz": 168, "intensity": 0.36}],
        "extra_param": {},
        "method_parameters": {"cid_q": 0.25, "polarity": "POS", "msn_params": [{"cid_amp": 2.0, "precursor_mz": 185.107}], "method_type": "MS2"},
        "compound": {
            "code": "100305",
            "name_cn": "百草枯",
            "name_en": "Paraquat dichloride",
            "cas": "1910-42-5",
            "mass": "256.053",
            "formula": "C12H14Cl2N2",
            "extra_data": {}}
        },
    "ms3":{}
},
{
    "compound_code":"100308",
    "ms2":{
        "spectrum_id": 1695,
        "group": 3,
        "compound_code": "100308",
        "ms_level": 2,
        "peaks": [{"mz": 477.086, "intensity": 1.0}, {"mz": 371.144, "intensity": 0.63}],
        "extra_param": {},
        "method_parameters": {"cid_q": 0.25, "polarity": "NEG", "msn_params": [{"cid_amp": 2.5, "precursor_mz": 521.076}], "method_type": "MS2"},
        "compound": {
            "code": "100308",
            "name_cn": "溴鼠灵(大隆)",
            "name_en": "Brodifacoum",
            "cas": "56073-10-0",
            "mass": "522.083",
            "formula": "C31H23BrO3",
            "extra_data": {"basis": ""}}
        },
    "ms3":{}
},
{
    "compound_code":"100309",
    "ms2":{
        "spectrum_id": 1910,
        "group": 2,
        "compound_code": "100309",
        "ms_level": 2,
        "peaks": [{"mz": 250.064, "intensity": 1.0}, {"mz": 462.8, "intensity": 0.69}, {"mz": 386.9, "intensity": 0.3}, {"mz": 506.8, "intensity": 0.61}],
        "extra_param": {},
        "method_parameters": {"cid_q": 0.25, "polarity": "NEG", "msn_params": [{"cid_amp": 2.5, "precursor_mz": 525.071}], "method_type": "MS2"},
        "compound": {
            "code": "100309",
            "name_cn": "溴敌隆",
            "name_en": "Bromadiolone",
            "cas": "28772-56-7",
            "mass": "526.078",
            "formula": "C30H23BrO4",
            "extra_data": {"basis": ""}}
        },
    "ms3":{}
},
{
    "compound_code":"100260",
    "ms2":{
        "spectrum_id": 520,
        "group": 1,
        "compound_code": "100260",
        "ms_level": 2,
        "peaks": [{"mz": 115.573, "intensity": 1}, {"mz": 230.139, "intensity": 0.12}, {"mz": 274.2, "intensity": 1}, {"mz": 86.036, "intensity": 1}, {"mz": 171.1, "intensity": 1}],
        "extra_param": {},
        "method_parameters": {"cid_q": 0.25, "polarity": "POS", "msn_params": [{"cid_amp": 1.5, "precursor_mz": 145.11}], "method_type": "MS2"},
        "compound": {
            "code": "100260",
            "name_cn": "氯化琥珀胆碱",
            "name_en": "Succinylcholine Chloride",
            "cas": "71-27-2",
            "mass": "360.158",
            "formula": "C14H30Cl2N2O4",
            "extra_data": {"basis": "临床药物"}}
        },
    "ms3":{}
},
{
    "compound_code":"100348",
    "ms2":{
        "spectrum_id": 1523,
        "group": 2,
        "compound_code": "100348",
        "ms_level": 2,
        "peaks": [{"mz": 157.076, "intensity": 1.0}, {"mz": 130, "intensity": 0.19}, {"mz": 168.068, "intensity": 0.0}],
        "extra_param": {},
        "method_parameters": {"cid_q": 0.25, "polarity": "POS", "msn_params": [{"cid_amp": 2.0, "precursor_mz": 183.092}], "method_type": "MS2"},
        "compound": {
            "code": "100348",
            "name_cn": "敌草快",
            "name_en": "Diquat dibromide monohydrate",
            "cas": "6385-62-2",
            "mass": "359.947",
            "formula": "C12H14Br2N2O",
            "extra_data": {}}
        },
    "ms3":{}
},
{
    "compound_code":"100349",
    "ms2":{
        "spectrum_id": 1563,
        "group": 2,
        "compound_code": "100349",
        "ms_level": 2,
        "peaks": [{"mz": 149.996, "intensity": 1.0}, {"mz": 124.017, "intensity": 0.12}],
        "extra_param": {},
        "method_parameters": {"cid_q": 0.25, "polarity": "NEG", "msn_params": [{"cid_amp": 1.5, "precursor_mz": 168.007}], "method_type": "MS2"},
        "compound": {
            "code": "100349",
            "name_cn": "草甘膦",
            "name_en": "Glyphosate",
            "cas": "1071-83-6",
            "mass": "169.014",
            "formula": "C3H8NO5P",
            "extra_data": {}}
        },
    "ms3":{}
},
{
    "compound_code":"100350",
    "ms2":{
        "spectrum_id": 660,
        "group": 1,
        "compound_code": "100350",
        "ms_level": 2,
        "peaks": [{"mz": 136.053, "intensity": 1}, {"mz": 134.038, "intensity": 0.9}, {"mz": 163.017, "intensity": 0.5}, {"mz": 119.027, "intensity": 0.5}, {"mz": 95.027, "intensity": 0.5}],
        "extra_param": {},
        "method_parameters": {"cid_q": 0.25, "polarity": "NEG", "msn_params": [{"cid_amp": 1.7, "precursor_mz": 180.043}], "method_type": "MS2"},
        "compound": {
            "code": "100350",
            "name_cn": "草铵膦",
            "name_en": "Glufosinate-ammonium",
            "cas": "77182-82-2",
            "mass": "215.103",
            "formula": "C5H18N3O4P",
            "extra_data": {}}
        },
    "ms3":{}
}
]

二、分析流程执行

1 获取分析参数analysis_params_

环节概述：遍历待测物谱图信息，获取当前待测物的极性。根据当前极性，获取对应的分析参数。分析参数包括谱图采集参数(acquisition)和谱图评价参数(evaluation)。

参数来源：targeted.json、common.json

参数说明：参见MOS Doc / Guide / 方法参数配置指南

示例说明：

{
    "cycle": 1,
    "cycle_interval": 0,
    "acquisition": {
        "repeat": 1,
        "repeat_interval": 0,
        "spec_repeat": 1,
        "spec_repeat_interval": 0,
        "dre": {
            "dre_mode": "TIC",
            "enabled": 1,
            "inj_size_init": 60,
            "inj_size_max": 60,
            "inj_size_max_retry": 3,
            "inj_size_min": 20,
            "max_times": 10,
            "method": {
                "average": 1,
                "inj_lmco_mz": -1,
                "method_type": "MS2_ISO",
                "msn_params": [
                    {},
                    {
                        "cid_amp": 0,
                        "iso_amp": 0
                    }
                ]
            },
            "notch_enabled": 0,
            "notch_mz_list": [],
            "target_tic": 2000,
            "target_tic_max": 4000,
            "target_tic_min": 400
        },
        "exit_when_dre_failed": 0,
        "method": {
            "average": 1,
            "inj_size": 60,
            "msn_params": [
                {
                    "cid_amp": 0,
                    "iso_amp": -1,
                    "iso_mz_width": -1,
                    "pre_iso_mz_width": -1
                },
                {
                    "cid_amp": 0,
                    "iso_amp": -1,
                    "iso_mz_width": -1,
                    "pre_iso_mz_width": -1
                }
            ],
            "scan_mass_end": 1000,
            "scan_mass_start": 50,
            "scan_speed": 1
        },
        "ms1_iso_enabled": 0,
        "ms2_inherited_from_dre": 1,
        "ms3_enabled": 1
    },
    "evaluation": {
        "qual_model": {
            "cost": {
                "enabled": 1,
                "weights": {
                    "ms2": 0.9,
                    "ms3": 1
                }
            },
            "distance": {
                "enabled": 1,
                "weights": {
                    "delta_intensity": 0.3,
                    "delta_mz": 0.5,
                    "delta_mz_rel": 0.2
                }
            },
            "fragment_dominance": {
                "enabled": 1,
                "equation": {
                    "automatic": 0,
                    "coefs": {
                        "c0": 0,
                        "c1": 0,
                        "c2": 0
                    },
                    "mode": "piecewise_linear",
                    "mode_desc": "linear, poly_2, piecewise_linear, staircase",
                    "r2": 1,
                    "x": [
                        0,
                        0.6
                    ],
                    "x_desc": "max relative intensity of fragments",
                    "y": [
                        0,
                        1
                    ],
                    "y_desc": "fragment dominance"
                },
                "max_fragment_intensity_threshold": 300000.0
            },
            "isotope_probability": {
                "enabled": 1,
                "equation": {
                    "automatic": 0,
                    "coefs": {
                        "c0": 0,
                        "c1": 0,
                        "c2": 0
                    },
                    "mode": "piecewise_linear",
                    "mode_desc": "linear, poly_2, piecewise_linear, staircase",
                    "r2": 1,
                    "x": [
                        0,
                        1,
                        2
                    ],
                    "x_desc": "r/r0, r represents actual isotope ratio and r0 represents theoretical isotope ratio calculated using mz_to_isotope_ratio",
                    "y": [
                        0.5,
                        0.5,
                        0
                    ],
                    "y_desc": "isotope probability"
                },
                "mz_to_isotope_ratio_coefs": {
                    "c0": -0.0317,
                    "c1": 0.0009,
                    "c2": 0
                }
            },
            "spec_availability": {
                "enabled": 1,
                "equation": {
                    "expression": [
                        {
                            "x": [
                                0,
                                1e5
                            ],
                            "y": "0.8 * x / 1e5"
                        },
                        {
                            "x": [
                                1e5,
                                1e7
                            ],
                            "y": "0.2 * log10(x) - 0.2"
                        },
                        {
                            "x": [
                                1e7,
                                1e9
                            ],
                            "y": "1.2"
                        }
                    ],
                    "mode": "expression",
                    "mode_desc": "linear, poly_2, piecewise_linear, staircase, expression",
                    "x_desc": "max intensity of fragments",
                    "y_desc": "spec_availability"
                }
            },
            "verbose": 1
        },
        "qual_rule": {
            "desc": "if score < neg_threshold, result is neg; if score >= pos_threshold, result is pos; otherwise result is weak pos",
            "neg_threshold": 50,
            "pos_threshold": 70
        }
    }
}

2 判断是否进入DRE流程

环节概述：
判断Targeted分析流程中是否需要运行DRE分析流程
判断依据：
dre.enable = 0 (未开启) | 1 (开启)
参数来源：
targeted.json/parameters/acquisition/dre
判断结果：
当开启DRE时(dre.enable = 1)，执行DRE流程 (2.1)；当未开启DRE时(dre.enable = 0)，执行MS2扫描流程 (2.2)。

2.1 执行DRE流程

1. DRE参数整合

环节概述：将当前物质的采集方法和DRE参数整合，用于后续执行DRE扫描流程。

参数来源：DB.cartridge、targeted.json

参数说明：参见MOS Doc / Guide / 方法参数配置指南

示例说明：

//以下参数来源：DB.cartridge.method_params
"polarity": "POS",
"spray_voltage": 4500,
"msn_params": [{"cid_amp":2.0，"precursor_mz":185.107}],

//以下参数来源：DB.spectrum.peaks
"precursor_mz_list": [170.084, 144.081, 158.096, 118.065, 168],

//以下参数来源：targeted.json/parameters/dre
"dre_mode": "TIC",
"enabled": 1,
"inj_size_init": 60,
"inj_size_max": 60,
"inj_size_max_retry": 3,
"inj_size_min": 20,
"max_times": 10,
"method": {"average": 1,"inj_lmco_mz": -1,"method_type": "MS2_ISO","msn_params": [{},{"cid_amp": 0,"iso_amp": 0}]},
"notch_enabled": 0,
"notch_mz_list": [],
"target_tic": 2000,
"target_tic_max": 4000,
"target_tic_min": 400

2. 执行DRE扫描流程

3. 判断DRE返回的结果状态

环节概述：判断DRE流程的结果状态

判断依据：

• 条件1：analysis_params_.acquisition.exit_when_dre_failed = 0 (未开启) | 1 (开启)，默认为未开启 (Targeted流程的业务逻辑决定的)
• 条件2：DreExitWhenExceededMaxAttempts (max_times，超过最大尝试次数) 或返回的结果状态为Success

参数来源：

• exit_when_dre_failed：targeted.json/parameters/acquisition
• max_times：targeted.json/parameters/acquisition/dre

判断结果：

• 当"未开启DRE失败后退出流程(exit_when_dre_failed = 0)"并且返回结果为Success时，将最佳谱图的进样量作为当前物质的MS2进样量；
• 当"未开启DRE失败后退出流程(exit_when_dre_failed = 0)"并且DRE流程超过最大尝试次数，将最后一次DRE扫描谱图的进样量作为当前物质的MS2进样量；
• 其他情况均会停止分析流程，并提示"进样失败，请重试"。

4. 判断DRE的谱图是否用于数据库匹配
   环节概述：判断是否将DRE采集的谱图用于后续数据库匹配流程
   判断依据：ms2_inherited_from_dre = 0 (未开启) | 1 (开启) ，默认为开启。
   参数来源：targeted.json/parameters/acquisition
   判断结果：

• 当开启时，最佳谱图用于后续的数据库匹配流程；
• 当未开启时，则进入MS2扫描流程。

2.2 执行MS2扫描流程

• 1) MS2采集方法参数整合

  • a. 根据Cartridge_Info.acquisition_params中的"group"，判断当前待测物是采用默认采集参数(default)还是采用特定的采集参数(compound_code)。若为空，则采用默认参数。

  • b. 将common.json、targeted.json和Cartridge_Info中与采集方法相关的参数整合到Compounds_Spectra_Info.ms2.method_parameters。

  • c. 根据precursor计算lmco、iso_amp、pre_iso_amp、iso_mz_width、pre_iso_mz_width等参数。

示例说明

//以下参数来源：DB.cartridge.method_params
"method_type": "MS2"
"polarity": "POS",
"spray_voltage": 4500,
"msn_params": [{"cid_amp":2.0，"precursor_mz":185.107}],
"cid_q": 0.25,

//以下参数来源：targeted.json/parameters/acquisition/method 或者DRE的结果
"inj_size": "60 (默认，未开启DRE) 或DRE结果(未开启继承DRE谱图)"

//以下参数来源：targeted.json/parameters/acquisition/method
"repeat": 1,
"repeat_interval": 0,
"spec_repeat": 1,
"spec_repeat_interval": 0,
"average": 1,
"scan_mass_end": 1000,
"scan_mass_start": 50,
"scan_speed": 1,

//以下参数来源：common.json/method_parameters_default
"iso_q": 0.75,
"pre_iso_q": 0.75,
"pt_per_th": 100,
"scan_q": 0.75,
"trap_q": 0.3

• 2) 创建MS2扫描方程

• 3) 生成动态SWIFT

• 4) 判断预喷模式并执行预喷

  • 假设前提：仪器经过正模式和负模式下各一次预喷雾后，仪器趋于稳定。
  • 设计思路：
    • a. 当流程开始后，首次进样前，判断是否为首次预喷。如果是，则直接执行预喷操作 (PRE_SPRAY_FORCE)，如果不是，则判断是否为首次切换极性；
    • b. 判断是否为首次切换极性。如果是，则执行预喷操作 (PRE_SPRAY_BY_POLARITY )；
    • c. 当首次预喷和首次切换极性均完成后，直到本次分析流程结束前，再无需进行预喷操作，直接切换极性即可 (SWITCH_POLARITY_ONLY)。

• 5) 执行扫描

3 数据库匹配

3.1 MS2谱图处理

• 1) 获取MS2谱图寻峰参数 (peak_picking)

参数内容

//以下参数来源：common.json/base_analysis_params/acquisition/algorithms/peak_picking
"distance_th": 0.5,
"max_count": 2000,
"min_intensity_abs": 8000,
"min_intensity_rel": 0,
"top_count": 2000

• 2) 对当前谱图进行寻峰

• 3) 获取质量数计算所需参数

  • 参数内容

//以下参数来源：targeted.json/parameters/acquisition/method
"scan_mass_end": 1000,
"scan_mass_start": 50,

//以下参数来源：common.json/method_parameters_default
"pt_per_th": 100,
"scan_q": 0.75,

//以下参数来源：instrument.json/parameters/scan_profiles/"scan_mode": "normal"/spec_params/mass_calib
"coefs": {
    "c0": 0.5645,
    "c1": 0.0192537,
    "c2": 0
}

//以下参数来源：instrument.json/parameters/scan_profiles/"scan_mode": "normal"/spec_params/mass_compensation
"coefs": {
    "c0": 0,
    "c1": 0,
    "c2": 0
}

• 4) 计算质量数

3.2 MS2谱图匹配

• 1) 获取MS2谱图匹配 (peak_matching)
  ​ 参数内容

//以下参数来源：common.json/base_analysis_params/acquisition/algorithms/peak_matching
"ms1_mz_tol": 0.5,
"ms2_mz_tol": 0.5,
"ms3_mz_tol": 0.5,

//以下参数来源：common.json/base_analysis_params/acquisition/algorithms/peak_matching
"min_intensity_abs": 8000,

//以下参数来源：代码默认(acquisition.cpp)
"peak_match_any": 1,
"peak_matched_cnt_min": 1,

• 2) 获取待测物MS2谱图标准峰

• 3) 将当前待测物的实际峰与标准峰进行匹配，并标记匹配结果 (True / False)

4 根据MS2匹配结果决定下一步流程

• 判断依据：True (检出) | False (未检出)

• ​判断结果：当匹配结果为检出(True) 时，则判断是否进入MS3扫描流程 (4.1)；当匹配结果为未检出(False) 时，则判断是否进入MS1_ISO扫描流程 (4.2)。

4.1 MS3扫描流程

• 1) 判断是否执行MS3扫描流程

  • 环节概述：当MS2谱图的匹配结果为检出时，需要判断是否开启MS3扫描流程以及当前待测物是否存在MS3谱图信息。

  • 判断依据：ms3_enable = 0 (未开启) | 1 (开启) ，默认为开启；Compds. Spectra Info表中当前待测物是否存在MS3谱图信息。

  • 参数来源：targeted.json/parameters/acquisition，Compds. Spectra Info.ms3

  • 判断结果：
    ​ 当开启MS3扫描流程，并且当前待测物存在MS3谱图信息时，执行MS3扫描流程 (4.1)；
    ​ 当未开启或当前待测物不存在MS3谱图信息时，则判断是否进入MS1_ISO扫描流程 (4.2)。

• 2) 整合MS3采集参数
  ​待测物MS3谱图的采集参数来自Compds. Spectra Info.ms3，进样量为当前待测物MS2谱图的进样量 (即DRE最佳进样量)。

• 3) 执行MS3采集流程

• 4) 执行MS3谱图处理

• 5) 执行数据库匹配

4.2 判断是否MS1_ISO扫描流程

• 环节概述：
  本环节仅在开启时，才执行该扫描流程。

• 判断依据：
  ms1_iso_enable = 0 (未开启) | 1 (开启) ，默认为未开启。

• 参数来源：
  targeted.json/parameters/acquisition

• 判断结果：
  当选择开启时，执行MS1_ISO扫描流程；当未开启时，则进入谱图评分流程。

5 谱图评分

5.1 获取评价参数

qual_rule (targeted.json/parameters/evalution)、qual_model (targeted.json/parameters/evalution)

5.2 计算谱图得分

• 1) 获取评分权重 (cost)
  ​ 参数来源：evalution/qual_model/cost
  ​ 判断规则：判断是否存在MS3特征谱峰。若存在，则cost为1.0；若不存在，则cost为0.9。

• 2) 计算谱库特征距离 (Distance)
  ​ 参数来源：evalution/qual_model/distance

• 3) 计算离子峰主导性 (Fragment dominance)
  ​ 参数来源：evalution/qual_model/fragment_dominance

• 4) 谱图有效性 (Spectrum Availability)
  ​ 参数来源：evalution/qual_model/spec_availability

• 5) 同位素可能性 (Isotope Probability)
  ​ 参数来源：evalution/qual_model/isotope_probability

• 6) 计算最终得分 (score)
  ​ 计算公式=100 × cost × Distance × Fragment dominance × Spectrum Availability × Isotope Probability

• 7) 根据得分和评判规则来对应最终结果
  ​ 规则来源：evaluation/qual_rule
  ​ 规则内容：Score <50，待测物为阴性；50≤ Score ≤70，待测物为弱阳性；Score > 70，待测物为阳性。
  ​ 检测结果：阴性、弱阳性、阳性

6 结果存储

• 将当前物质的定性结果保存至匹配结果列表(Result List)中，并判断结果中是否存在"QC检测失败"。
• 若存在"QC检测失败"，并且当前QC物质配置了"检测失败退出流程"，则流程终止，并在仪器界面报错提示"质控未通过"。
• 若存在"QC检测失败"，并且当前QC物质未配置"检测失败退出流程"，则流程继续，并在最终出具的报告中标记"检测无效(质控未通过)"。

7 判断是否遍历完成

• 环节概述：
  判断待测物谱图信息是否遍历完成。
• 判断结果：
  遍历完成，输出匹配结果列表(Result List)；未遍历完成，继续下个待测物的检测。

三、结果文件输出

1. 遍历匹配结果列表，按照待测物编号 (compound code)进行去重复，保留评分较高的匹配结果。
2. 调用报告模板，将去重后的结果列表在 STD 界面展示
3. 补充样本信息 (前台界面)
4. 保存报告 (前台界面)
5. 生成report.json (用于提升 STD 查询报告效率的索引，reports.json -> report.json)、MRZ 文件 (核心文件)、PDF 文件 (用于打印) 和 PNG 文件 (用于 STD 点击报告的展示)
6. 分析流程结束，进行下一个检测

早期版本

1. Targeted Analysis 流程 V3.4.1
2. Targeted Analysis 流程 V3.6.1