LC-MS Worklist Builder

LC-MS Worklist Builder (MassLynx, SCIEX OS, MassHunter, Xcalibur): MCP Server

Let an AI agent build LC-MS sample queues (worklists, sequences, batches) and export them as import files for Waters MassLynx, SCIEX OS, Agilent MassHunter Acquisition and Thermo Xcalibur. The agent can lay out samples on a tray, insert blanks and QCs, randomise the run order with a recorded seed, check the list for mistakes, convert an existing file from one vendor to another, and write the file for a person to import. It uses only documented import formats. It never starts an acquisition and doesn't talk to the mass spectrometer.

Try it without an instrument

uvx labmcp-ms-worklist --simulate --check

--simulate uses a temporary output folder that is deleted when the server stops. Everything else is the same code.

Set up

The "instrument address" is the output folder where worklist files are written (default ./worklists, created if missing):

uvx labmcp-ms-worklist --address "D:\Worklists" --check        # Windows acquisition PC or a shared driveuvx labmcp-ms-worklist --address ~/lcms/worklists --check        # macOS / Linux, then copy the files over

• The server only reads and writes inside this folder. It refuses .., absolute paths elsewhere and symlinks that point outside it. It never overwrites an existing file unless the agent passes overwrite=true.
• To edit or convert an existing file, or to use a vendor template, copy it into the folder first.
• Point --address at a folder the acquisition software watches only if the vendor documents that behaviour for your setup. Otherwise import the file by hand (instructions below).

Add to your MCP client

Claude Code

claude mcp add ms-worklist -- uvx labmcp-ms-worklist --address ~/lcms/worklists

Claude Desktop / Cursor / Windsurf

{  "mcpServers": {    "ms-worklist": { "command": "uvx", "args": ["labmcp-ms-worklist", "--address", "/path/to/worklists"] }  }}

--read-only keeps only the tools that inspect things (list_formats, validate_worklist, import_worklist, get_worklist, list_worklists).

Tools

get_connection_info, get_command_log and reconnect are built into every LabMCP server. There are no HAZARD tools: nothing here moves, heats, injects or acquires. The server only writes files. The CONTROL tools change in-memory drafts or write a file, and --read-only hides them.

Typical flow: create_worklist → add_samples (optional) → insert_qc_blanks → validate_worklist → export_worklist, then import the file in the vendor software.

Formats

The table below separates what the vendor documents say (verified) from what the server assumes. list_formats returns the same information to the agent. To be sure of the header for your software version, export an empty batch, sequence or worklist from your own system, put it in the output folder, and pass it to export_worklist as template_path. The server then writes that header, and that delimiter, exactly.

Waters MassLynx: sample list worksheet (waters_masslynx)

• Import: Sample list > File > Import Worksheet, File of Type "Comma Delimited (*.CSV, *.TXT)".
• Verified:
  • Row 1 holds the MassLynx FIELD IDs, which are case sensitive. Columns can be in any order, and an Index column is added. Source: WKB63781.
  • The required columns are FILE_NAME, INLET_FILE, MS_FILE, SAMPLE_LOCATION and INJ_VOL. Source: MassLynx 4.2 Getting Started Guide 715009602, Table 5-1. The "Bottle" column's FIELD ID is SAMPLE_LOCATION, not BOTTLE.
  • The example files attached to WKB63781 use CRLF line endings and unquoted fields, TYPE values Blank/Standard/QC/Analyte, and method names without an extension.
• Mapping: FILE_NAME = data file, FILE_TEXT = sample name, MS_FILE, MS_TUNE_FILE, INLET_FILE, SAMPLE_LOCATION, TYPE, ID, INJ_VOL, Index. You can add any other FIELD ID (for example CONC_A or QUAN_REF) per sample through extra.
• Assumed:
  • solvent and double_blank are written as Blank.
  • Extension checks: .exp for MS_FILE and .ipr for the tune file, applied only when an extension is given.
  • Files are UTF-8 without a BOM. Non-ASCII text is flagged.
  • The waters_plate_well position pattern (1:A,1) is a common convention. Its comma is CSV-quoted.

SCIEX OS: batch import (sciex_os)

• Import: Batch workspace > Open > Import from file, then Save As.
• Verified:
  • Batches import from .txt or .csv, and the column layout must come from a batch exported from SCIEX OS. Source: SCIEX KB.
  • Column names Sample Name (< 252 characters), MS Method, Sample Type, Data File and Processing Method. Source: SCIEX OS Feature Guide RUO-IDV-05-15796-C, Table 4-1.
  • Rack Type, Rack Position, Plate Type, Plate Position and Vial Position columns. Source: SCIEX KB.
  • Sample types Unknown, Blank, Standard, QualityControl, Solvent and Double blank.
  • Several samples can share one data file.
• Assumed:
  • SCIEX doesn't publish the exact header text of an exported batch. The default header (Sample Name,Sample ID,Sample Type,MS Method,LC Method,Rack Type,Rack Position,Plate Type,Plate Position,Vial Position,Injection Volume,Data File,Processing Method,Comment) is a best guess. Use template_path with your own export. validate_worklist and export_worklist warn when no template was used.
  • Extensions .msm, .lcm and .qmethod produce warnings only.
  • Rack and plate columns are set with vendor_columns or per sample with extra.

Agilent MassHunter Acquisition: worklist CSV import (agilent_masshunter)

• Import: Worklist, right-click > "Add/Append Samples from... (csv, xlsx)". Older versions call it "Import Worklist...". You don't need a map file because the headers match the worklist column names.
• Verified:
  • The header Sample Name,Barcode,Rack Code,Sample Position,Method,Data File,Sample Type,Level Name,Inj Vol (µL),Comment, positions like P1-A1, and the types Calibration and Sample come from the example file shipped in D:\MassHunter\Worklist_Import, as quoted on the Agilent Community.
  • Save as UTF-8 when the file contains µ. Source: Agilent Community.
  • Inj Vol = -1 means "As method". Source: Agilent Known Problem Report.
  • Sample Position, Method and Data File must be filled in. Source: Study Manager Quick Start G3335-90140.
• Assumed:
  • The file has a UTF-8 BOM and CRLF line endings.
  • Data files get a .d suffix.
  • Methods should end in .m.
  • The sample types Blank, QC and DoubleBlank don't appear in the example; solvent is written as Blank.

Thermo Xcalibur: sequence CSV import (thermo_xcalibur)

• Import: Sequence Setup > File > Import Sequence.
• Verified in the Xcalibur 2.2 Acquisition and Processing User Guide XCALI-97209 Rev. D, Appendix A:
  • Only .csv files are accepted.
  • The first cell must be Bracket Type=n (1 Overlapped, 2 None, 3 Non-Overlapped, 4 Open).
  • The separator must match the Windows list separator. Use delimiter=";" where that is ;.
  • The sequence column names and the sample types Unknown, Blank, QC, Std Bracket, Std Clear and Std Update.
• Corroborated, not published by Thermo: the exact row-2 header strings (Sample Type,File Name,Sample ID,Path,Instrument Method,Process Method,Calibration File,Position,Inj Vol,Level,Sample Wt,Sample Vol,ISTD Amt,Dil Factor,L1 Study,L2 Client,L3 Laboratory,L4 Company,L5 Phone,Comment,Sample Name). Open-source generators that target Xcalibur import use them: protti, fgcz/qg and lcms-sequencer. Native exports start with a bare Bracket Type=4 line (Rapid-QC-MS #83). Export one sequence from your Xcalibur as a template if you want certainty.
• Assumed:
  • Sample Wt 0, Sample Vol 0, ISTD Amt 0 and Dil Factor 1 are written as defaults.
  • standard is written as Std Bracket, which suits bracket type 4.
  • Extension checks: .meth for the instrument method and .pmd for the processing method.

Not implemented

• MassHunter Walkup Custom Sample Import (G2725-90026): the guide couldn't be retrieved (HTTP 403), so its format couldn't be verified.
• Native worklist and sequence files (MassHunter .wkl XML, Xcalibur .sld, MassLynx .spl): not implemented. We found no public specification for them, so the server uses the CSV import paths above.

Validation

validate_worklist, which export_worklist also runs, reports errors, which block export, and warnings:

• Required fields for the format are missing.
• Duplicate data-file names, compared case-insensitively. For SCIEX OS a shared data file is allowed, but a sample name repeated within one data file is an error.
• Characters Windows doesn't allow in file names (< > : " / \ | ? *, control characters), a trailing dot or space, and reserved names (CON, NUL, COM1…).
• The position doesn't match the chosen position_pattern (vial_number, well, agilent_plate_well, waters_plate_well, tray_well) or falls outside the plate_size (24/48/54/96/384) or max_vial.
• The injection volume is ≤ 0, not a number, or above the max_injection_volume_ul limit. This includes injection-volume columns set through extra or vendor_columns.
• A text field or extra value contains a line break or another control character, which would break the import file.
• The method file has the wrong extension, for example an Analyst .dam in a SCIEX OS batch, or a MassHunter .m in an Xcalibur sequence.
• Fields the target format has no column for, and non-ASCII text in formats without a BOM.

Safety limits

Override at launch, for example --limit max_injection_volume_ul=20 for a 20 µL loop.

Example prompts

• "Make an Xcalibur sequence for the 40 plasma samples in this list: wells A1 onwards on the R tray, 2 µL, method C:\Xcalibur\methods\DIA_60min. Add a blank after every 10 samples from R:H12 and a pooled QC at the start and end from R:H11. Randomise the samples and tell me the seed."
• "Import old_batch.csv from the worklist folder and convert it to a MassHunter worklist with method D:\MassHunter\methods\Panel.m."
• "I put blank_batch.txt (exported from our SCIEX OS) in the folder. Use it as the template for this batch."
• "Check this MassLynx sample list for duplicate file names and bad vial positions before I import it."

Notes

• Drafts live in memory. reconnect (or restarting the server) discards them. In --simulate it also deletes the temporary folder. Export files you want to keep.
• By default, export_worklist also writes <file>.provenance.json next to the worklist (for example Plasma.csv.provenance.json). Like the worklist itself, it is never overwritten unless overwrite=true. It contains the operation history, the randomisation seed and the sample order before randomisation, so the run order can be reproduced. Pass write_provenance=false to skip it.
• blank_every_n / qc_every_n also add a control after the last sample when the count divides evenly, unless blank_at_end / qc_at_end already adds one there.
• When a draft is exported in another vendor's format, values kept verbatim from the original vendor for columns the new vendor maps itself (for example Xcalibur's Std Clear sample type) are not copied; the export notes say so.
• Randomisation shuffles only the types in randomize_types (by default unknown samples) among their own slots, using Python's random.Random(seed). Standards, blanks and QCs stay where they are.
• Method names must match methods that exist on the acquisition PC. The server can't check that.

Verification